Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124453/Gau-2652.inp" -scrdir="/scratch/webmo-13362/124453/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2653. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------- 14. p-tolueneboronic acid ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 B 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 4 D10 0 H 13 B13 10 A12 5 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 7 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51121 B2 1.34492 B3 1.34259 B4 1.34176 B5 1.34181 B6 1.34124 B7 1.10263 B8 1.10349 B9 1.57163 B10 1.52901 B11 0.94015 B12 1.52776 B13 0.94116 B14 1.10313 B15 1.10281 B16 1.11393 B17 1.11371 B18 1.11382 A1 120.3488 A2 121.0417 A3 119.90045 A4 119.5906 A5 120.1626 A6 119.11178 A7 119.85239 A8 120.33569 A9 120.49075 A10 107.78996 A11 118.84816 A12 106.87488 A13 119.90942 A14 119.59514 A15 112.44758 A16 110.76121 A17 110.18276 D1 179.59973 D2 -0.20406 D3 -0.22849 D4 0.46649 D5 -179.87361 D6 -179.4178 D7 170.45885 D8 130.47661 D9 -176.52908 D10 -36.5386 D11 9.64458 D12 -179.34173 D13 -179.55945 D14 -168.41793 D15 -48.61629 D16 71.20689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 estimate D2E/DX2 ! ! R2 R(1,17) 1.1139 estimate D2E/DX2 ! ! R3 R(1,18) 1.1137 estimate D2E/DX2 ! ! R4 R(1,19) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3449 estimate D2E/DX2 ! ! R6 R(2,7) 1.3449 estimate D2E/DX2 ! ! R7 R(3,4) 1.3426 estimate D2E/DX2 ! ! R8 R(3,16) 1.1028 estimate D2E/DX2 ! ! R9 R(4,5) 1.3418 estimate D2E/DX2 ! ! R10 R(4,15) 1.1031 estimate D2E/DX2 ! ! R11 R(5,6) 1.3418 estimate D2E/DX2 ! ! R12 R(5,10) 1.5716 estimate D2E/DX2 ! ! R13 R(6,7) 1.3412 estimate D2E/DX2 ! ! R14 R(6,9) 1.1035 estimate D2E/DX2 ! ! R15 R(7,8) 1.1026 estimate D2E/DX2 ! ! R16 R(10,11) 1.529 estimate D2E/DX2 ! ! R17 R(10,13) 1.5278 estimate D2E/DX2 ! ! R18 R(11,12) 0.9402 estimate D2E/DX2 ! ! R19 R(13,14) 0.9412 estimate D2E/DX2 ! ! A1 A(2,1,17) 112.4476 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.7612 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.1828 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.1073 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.8731 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.3112 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.3488 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1886 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4578 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0417 estimate D2E/DX2 ! ! A11 A(2,3,16) 119.5951 estimate D2E/DX2 ! ! A12 A(4,3,16) 119.3631 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9005 estimate D2E/DX2 ! ! A14 A(3,4,15) 119.9094 estimate D2E/DX2 ! ! A15 A(5,4,15) 120.1845 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5906 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.3357 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.4209 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1626 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8524 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.9849 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.8448 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0422 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.1118 estimate D2E/DX2 ! ! A25 A(5,10,11) 120.4908 estimate D2E/DX2 ! ! A26 A(5,10,13) 118.8482 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.3839 estimate D2E/DX2 ! ! A28 A(10,11,12) 107.79 estimate D2E/DX2 ! ! A29 A(10,13,14) 106.8749 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -168.4179 estimate D2E/DX2 ! ! D2 D(17,1,2,7) 10.7692 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -48.6163 estimate D2E/DX2 ! ! D4 D(18,1,2,7) 130.5708 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 71.2069 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -109.606 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.5997 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -0.3504 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.3907 estimate D2E/DX2 ! ! D10 D(7,2,3,16) -179.5595 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.3521 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.2406 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.15 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.4427 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.2041 estimate D2E/DX2 ! ! D16 D(2,3,4,15) -179.3417 estimate D2E/DX2 ! ! D17 D(16,3,4,5) 179.7462 estimate D2E/DX2 ! ! D18 D(16,3,4,15) 0.6086 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.2285 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 170.4588 estimate D2E/DX2 ! ! D21 D(15,4,5,6) 178.9068 estimate D2E/DX2 ! ! D22 D(15,4,5,10) -10.4059 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.4665 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.4178 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -170.3066 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 9.8091 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 130.4766 estimate D2E/DX2 ! ! D28 D(4,5,10,13) -36.5386 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -58.8203 estimate D2E/DX2 ! ! D30 D(6,5,10,13) 134.1645 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.2772 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.8736 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.607 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0105 estimate D2E/DX2 ! ! D35 D(5,10,11,12) -176.5291 estimate D2E/DX2 ! ! D36 D(13,10,11,12) -9.5829 estimate D2E/DX2 ! ! D37 D(5,10,13,14) 9.6446 estimate D2E/DX2 ! ! D38 D(11,10,13,14) -157.5168 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511208 3 6 0 1.160617 0.000000 2.190744 4 6 0 1.176867 0.008036 3.533215 5 6 0 0.021916 0.020372 4.216042 6 6 0 -1.142213 0.029229 3.548827 7 6 0 -1.150407 0.016323 2.207676 8 1 0 -2.116888 0.026027 1.677008 9 1 0 -2.094512 0.049111 4.105984 10 5 0 0.017856 -0.194996 5.772844 11 8 0 -0.744295 0.764985 6.686872 12 1 0 -0.583621 0.503848 7.575625 13 8 0 1.013832 -1.179535 6.383393 14 1 0 1.613947 -1.420456 5.699573 15 1 0 2.139637 0.018869 4.071602 16 1 0 2.115125 -0.005865 1.638423 17 1 0 -1.008565 0.206700 -0.425341 18 1 0 0.688462 0.781355 -0.394781 19 1 0 0.336786 -0.989692 -0.384284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511208 0.000000 3 C 2.479192 1.344917 0.000000 4 C 3.724069 2.339571 1.342593 0.000000 5 C 4.216148 2.705000 2.323551 1.341760 0.000000 6 C 3.728227 2.336107 2.673624 2.319229 1.341808 7 C 2.489485 1.344906 2.311144 2.678307 2.325487 8 H 2.700787 2.123531 3.317626 3.780827 3.319821 9 H 4.609609 3.335005 3.777091 3.321396 2.119482 10 B 5.776164 4.266133 3.765019 2.529915 1.571634 11 O 6.771516 5.284570 4.942576 3.769535 2.691937 12 H 7.614760 6.113234 5.682708 4.436916 3.447785 13 O 6.570150 5.114426 4.357884 3.091993 2.668536 14 H 6.091605 4.707964 3.812490 2.631489 2.609868 15 H 4.599603 3.336768 2.120486 1.103134 2.122642 16 H 2.675485 2.118956 1.102805 2.114417 3.320593 17 H 1.113932 2.193206 3.404700 4.526119 4.758051 18 H 1.113709 2.171932 2.741967 4.033077 4.720494 19 H 1.113817 2.164672 2.879055 4.128922 4.720421 6 7 8 9 10 6 C 0.000000 7 C 1.341238 0.000000 8 H 2.110381 1.102628 0.000000 9 H 1.103492 2.120373 2.429189 0.000000 10 B 2.518390 3.757648 4.624052 2.701872 0.000000 11 O 3.247615 4.559454 5.246790 2.999424 1.529014 12 H 4.092969 5.419760 6.113338 3.811560 2.024889 13 O 3.760905 4.852898 5.779693 4.044498 1.527762 14 H 3.784668 4.679672 5.673841 4.295558 2.013610 15 H 3.323242 3.781351 4.883865 4.234397 2.727988 16 H 3.776391 3.314852 4.232310 4.879849 4.639801 17 H 3.980373 2.643699 2.383463 4.662298 6.295427 18 H 4.412381 3.277117 3.568308 5.342098 6.280332 19 H 4.323772 3.153105 3.361715 5.210838 6.216389 11 12 13 14 15 11 O 0.000000 12 H 0.940155 0.000000 13 O 2.638990 2.609032 0.000000 14 H 3.363364 3.471573 0.941164 0.000000 15 H 3.964012 4.464249 2.836898 2.235688 0.000000 16 H 5.852977 6.541667 5.010498 4.329571 2.433428 17 H 7.138985 8.017752 7.236754 6.858555 5.492628 18 H 7.225155 8.076049 7.063611 6.545658 4.757716 19 H 7.365384 8.150949 6.804108 6.231374 4.911455 16 17 18 19 16 H 0.000000 17 H 3.749900 0.000000 18 H 2.605571 1.791944 0.000000 19 H 2.867360 1.800835 1.805656 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.615017 0.027803 0.040487 2 6 0 2.104788 -0.012666 0.004189 3 6 0 1.404428 1.075791 -0.361269 4 6 0 0.062778 1.052923 -0.406064 5 6 0 -0.598067 -0.070317 -0.086794 6 6 0 0.090318 -1.165111 0.270980 7 6 0 1.430351 -1.133136 0.317963 8 1 0 1.978683 -2.043383 0.612194 9 1 0 -0.448417 -2.094022 0.525114 10 5 0 -2.160454 -0.051228 0.082361 11 8 0 -3.030208 -1.090591 -0.625548 12 1 0 -3.929414 -0.882797 -0.446267 13 8 0 -2.819334 1.177634 0.706726 14 1 0 -2.154409 1.840479 0.772314 15 1 0 -0.492564 1.953260 -0.718943 16 1 0 1.938724 2.002471 -0.629545 17 1 0 4.064960 -0.984528 0.157036 18 1 0 4.021119 0.460276 -0.902060 19 1 0 3.962244 0.656311 0.891957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4468438 0.7342146 0.6421932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1381076582 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.60D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.486555995 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63596 -19.63508 -10.54862 -10.54538 -10.54428 Alpha occ. eigenvalues -- -10.53958 -10.53779 -10.53554 -10.52510 -7.13086 Alpha occ. eigenvalues -- -1.13324 -1.11270 -1.00091 -0.88980 -0.86485 Alpha occ. eigenvalues -- -0.78748 -0.70608 -0.68245 -0.63088 -0.60073 Alpha occ. eigenvalues -- -0.57703 -0.55466 -0.51915 -0.50483 -0.49962 Alpha occ. eigenvalues -- -0.49381 -0.45799 -0.45304 -0.44920 -0.44253 Alpha occ. eigenvalues -- -0.43153 -0.40508 -0.39581 -0.38226 -0.32560 Alpha occ. eigenvalues -- -0.31475 Alpha virt. eigenvalues -- -0.00417 0.00091 0.01374 0.01457 0.01904 Alpha virt. eigenvalues -- 0.02729 0.03264 0.03831 0.04640 0.05125 Alpha virt. eigenvalues -- 0.06356 0.06738 0.07309 0.08557 0.09003 Alpha virt. eigenvalues -- 0.09998 0.10524 0.10666 0.12217 0.13369 Alpha virt. eigenvalues -- 0.14293 0.14525 0.15051 0.15330 0.16010 Alpha virt. eigenvalues -- 0.16718 0.17432 0.17604 0.18577 0.19182 Alpha virt. eigenvalues -- 0.19736 0.20780 0.21442 0.21678 0.21891 Alpha virt. eigenvalues -- 0.22121 0.22520 0.22673 0.23845 0.24431 Alpha virt. eigenvalues -- 0.24945 0.25302 0.25715 0.27089 0.27326 Alpha virt. eigenvalues -- 0.27970 0.28692 0.29484 0.29774 0.30906 Alpha virt. eigenvalues -- 0.31671 0.31936 0.33145 0.35209 0.35340 Alpha virt. eigenvalues -- 0.36438 0.38201 0.39381 0.40705 0.41312 Alpha virt. eigenvalues -- 0.42859 0.44193 0.47741 0.49389 0.49927 Alpha virt. eigenvalues -- 0.52281 0.52427 0.54166 0.54675 0.55165 Alpha virt. eigenvalues -- 0.55776 0.56235 0.57407 0.57793 0.58039 Alpha virt. eigenvalues -- 0.59235 0.60450 0.61156 0.62259 0.63692 Alpha virt. eigenvalues -- 0.64636 0.65038 0.65645 0.66696 0.67271 Alpha virt. eigenvalues -- 0.67806 0.69593 0.70051 0.71306 0.71582 Alpha virt. eigenvalues -- 0.74429 0.76153 0.76754 0.77921 0.78888 Alpha virt. eigenvalues -- 0.79770 0.81883 0.82832 0.83770 0.84447 Alpha virt. eigenvalues -- 0.85166 0.87627 0.88170 0.89837 0.90882 Alpha virt. eigenvalues -- 0.92435 0.94119 0.95733 0.96717 0.98342 Alpha virt. eigenvalues -- 1.00562 1.01354 1.03062 1.05633 1.08199 Alpha virt. eigenvalues -- 1.09910 1.11548 1.12874 1.14311 1.16398 Alpha virt. eigenvalues -- 1.17011 1.17611 1.18402 1.20043 1.21659 Alpha virt. eigenvalues -- 1.23608 1.24910 1.26143 1.28385 1.30329 Alpha virt. eigenvalues -- 1.31353 1.32334 1.35258 1.36689 1.38092 Alpha virt. eigenvalues -- 1.40032 1.40676 1.40914 1.43309 1.45207 Alpha virt. eigenvalues -- 1.46499 1.49499 1.50617 1.52270 1.58000 Alpha virt. eigenvalues -- 1.61896 1.63243 1.63837 1.65616 1.66608 Alpha virt. eigenvalues -- 1.68309 1.69637 1.73633 1.74184 1.77685 Alpha virt. eigenvalues -- 1.78998 1.81395 1.81811 1.82495 1.84585 Alpha virt. eigenvalues -- 1.86453 1.91236 1.92666 1.94632 1.97479 Alpha virt. eigenvalues -- 1.98896 2.01649 2.02548 2.10313 2.11952 Alpha virt. eigenvalues -- 2.14240 2.16588 2.17368 2.18666 2.21040 Alpha virt. eigenvalues -- 2.23362 2.24996 2.27794 2.29141 2.33951 Alpha virt. eigenvalues -- 2.34640 2.35864 2.38201 2.42161 2.43544 Alpha virt. eigenvalues -- 2.46052 2.53388 2.58078 2.60387 2.62352 Alpha virt. eigenvalues -- 2.67467 2.69825 2.70361 2.74046 2.76260 Alpha virt. eigenvalues -- 2.76609 2.77699 2.78820 2.79957 2.85441 Alpha virt. eigenvalues -- 2.89972 2.91272 2.93023 2.95234 2.99319 Alpha virt. eigenvalues -- 3.00886 3.01427 3.04466 3.05564 3.10107 Alpha virt. eigenvalues -- 3.11632 3.14998 3.15647 3.16902 3.19428 Alpha virt. eigenvalues -- 3.24490 3.25153 3.27637 3.29697 3.30543 Alpha virt. eigenvalues -- 3.31468 3.34048 3.37315 3.39211 3.43514 Alpha virt. eigenvalues -- 3.44336 3.48082 3.49818 3.51494 3.52995 Alpha virt. eigenvalues -- 3.57225 3.61276 3.62399 3.63977 3.65775 Alpha virt. eigenvalues -- 3.66630 3.69475 3.70306 3.71847 3.76037 Alpha virt. eigenvalues -- 3.78304 3.80749 3.84311 3.86788 3.87918 Alpha virt. eigenvalues -- 3.91316 3.95742 3.98158 4.01929 4.05293 Alpha virt. eigenvalues -- 4.09727 4.11531 4.15851 4.18283 4.21362 Alpha virt. eigenvalues -- 4.31777 4.57362 4.58527 4.74875 4.91732 Alpha virt. eigenvalues -- 4.94852 5.14809 5.15992 5.27909 5.39800 Alpha virt. eigenvalues -- 5.48273 5.83646 5.86566 6.79942 6.83911 Alpha virt. eigenvalues -- 6.89932 6.91648 6.94213 7.01213 7.08593 Alpha virt. eigenvalues -- 7.22511 7.25441 7.31952 14.90884 23.68685 Alpha virt. eigenvalues -- 24.04621 24.22858 24.25328 24.28621 24.32643 Alpha virt. eigenvalues -- 24.40823 50.06693 50.11690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.380729 -0.952025 0.284016 -0.526886 -0.165513 -0.164149 2 C -0.952025 7.727206 0.417155 0.188058 -1.775974 0.648104 3 C 0.284016 0.417155 10.979942 -1.146672 -2.273846 -2.689749 4 C -0.526886 0.188058 -1.146672 10.632111 -0.706044 -1.264401 5 C -0.165513 -1.775974 -2.273846 -0.706044 10.502759 -0.187618 6 C -0.164149 0.648104 -2.689749 -1.264401 -0.187618 11.149656 7 C 0.644392 -0.952643 0.379183 -1.819519 0.719891 -1.820630 8 H -0.001618 -0.002337 0.003186 -0.006283 0.001467 0.046865 9 H 0.001889 0.015110 -0.022796 0.015576 -0.049275 0.395895 10 B -0.006391 0.034574 -0.008866 0.171039 0.074378 0.117069 11 O 0.000886 -0.007541 -0.000240 -0.087244 0.353004 -0.166152 12 H -0.000023 0.001338 -0.004349 0.013140 -0.026044 0.010860 13 O -0.001453 0.008406 0.022199 0.031890 -0.024854 -0.001803 14 H -0.000570 0.001090 0.028596 0.044016 -0.055565 -0.030299 15 H 0.006577 0.024068 0.015259 0.426783 -0.119141 -0.015707 16 H -0.004272 0.036063 0.256368 0.031082 0.004780 -0.003985 17 H 0.467065 -0.180145 -0.077557 0.008104 0.000667 0.046691 18 H 0.411256 -0.062274 0.082203 0.024347 -0.003406 0.003014 19 H 0.364052 0.062607 -0.072240 -0.009901 0.004404 -0.006636 7 8 9 10 11 12 1 C 0.644392 -0.001618 0.001889 -0.006391 0.000886 -0.000023 2 C -0.952643 -0.002337 0.015110 0.034574 -0.007541 0.001338 3 C 0.379183 0.003186 -0.022796 -0.008866 -0.000240 -0.004349 4 C -1.819519 -0.006283 0.015576 0.171039 -0.087244 0.013140 5 C 0.719891 0.001467 -0.049275 0.074378 0.353004 -0.026044 6 C -1.820630 0.046865 0.395895 0.117069 -0.166152 0.010860 7 C 9.300225 0.295739 -0.016037 -0.080842 0.009462 -0.009632 8 H 0.295739 0.540620 -0.005860 0.000713 0.000048 -0.000001 9 H -0.016037 -0.005860 0.528174 -0.002466 0.002032 -0.000162 10 B -0.080842 0.000713 -0.002466 3.385938 0.236330 0.006325 11 O 0.009462 0.000048 0.002032 0.236330 8.032935 0.265560 12 H -0.009632 -0.000001 -0.000162 0.006325 0.265560 0.454729 13 O 0.000504 0.000015 0.000178 0.253940 -0.051350 0.000511 14 H 0.008837 0.000005 0.000120 0.002065 0.006958 0.000401 15 H -0.017177 0.000104 -0.000212 0.009703 0.001786 -0.000153 16 H 0.019724 -0.000300 0.000088 0.000188 0.000028 0.000000 17 H 0.102749 0.002863 -0.000033 0.000125 0.000001 0.000000 18 H -0.095426 0.000182 0.000011 -0.000041 -0.000001 0.000000 19 H 0.014868 0.000390 0.000011 -0.000035 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001453 -0.000570 0.006577 -0.004272 0.467065 0.411256 2 C 0.008406 0.001090 0.024068 0.036063 -0.180145 -0.062274 3 C 0.022199 0.028596 0.015259 0.256368 -0.077557 0.082203 4 C 0.031890 0.044016 0.426783 0.031082 0.008104 0.024347 5 C -0.024854 -0.055565 -0.119141 0.004780 0.000667 -0.003406 6 C -0.001803 -0.030299 -0.015707 -0.003985 0.046691 0.003014 7 C 0.000504 0.008837 -0.017177 0.019724 0.102749 -0.095426 8 H 0.000015 0.000005 0.000104 -0.000300 0.002863 0.000182 9 H 0.000178 0.000120 -0.000212 0.000088 -0.000033 0.000011 10 B 0.253940 0.002065 0.009703 0.000188 0.000125 -0.000041 11 O -0.051350 0.006958 0.001786 0.000028 0.000001 -0.000001 12 H 0.000511 0.000401 -0.000153 0.000000 0.000000 0.000000 13 O 8.080737 0.279874 -0.004046 -0.000002 0.000000 0.000001 14 H 0.279874 0.443009 0.005663 0.000016 0.000000 -0.000001 15 H -0.004046 0.005663 0.550704 -0.005980 0.000016 -0.000029 16 H -0.000002 0.000016 -0.005980 0.537535 0.000184 0.000700 17 H 0.000000 0.000000 0.000016 0.000184 0.519928 -0.024918 18 H 0.000001 -0.000001 -0.000029 0.000700 -0.024918 0.528679 19 H -0.000003 0.000000 0.000011 0.000737 -0.022628 -0.031683 19 1 C 0.364052 2 C 0.062607 3 C -0.072240 4 C -0.009901 5 C 0.004404 6 C -0.006636 7 C 0.014868 8 H 0.000390 9 H 0.000011 10 B -0.000035 11 O 0.000000 12 H 0.000000 13 O -0.000003 14 H 0.000000 15 H 0.000011 16 H 0.000737 17 H -0.022628 18 H -0.031683 19 H 0.514830 Mulliken charges: 1 1 C -0.737962 2 C 0.769160 3 C -0.171791 4 C -0.019197 5 C -0.274070 6 C -0.067025 7 C -0.683668 8 H 0.124202 9 H 0.137757 10 B 0.806252 11 O -0.596502 12 H 0.287501 13 O -0.594746 14 H 0.265783 15 H 0.121772 16 H 0.127046 17 H 0.156887 18 H 0.167385 19 H 0.181214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.232475 2 C 0.769160 3 C -0.044745 4 C 0.102575 5 C -0.274070 6 C 0.070732 7 C -0.559465 10 B 0.806252 11 O -0.309001 13 O -0.328963 Electronic spatial extent (au): = 1753.6487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0891 Y= 0.8989 Z= 0.5364 Tot= 2.3366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4191 YY= -55.9778 ZZ= -62.8280 XY= 0.2883 XZ= 0.0016 YZ= -3.3341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9892 YY= 2.4305 ZZ= -4.4197 XY= 0.2883 XZ= 0.0016 YZ= -3.3341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0207 YYY= 9.4810 ZZZ= 0.6482 XYY= 2.3379 XXY= -11.0877 XXZ= -4.7537 XZZ= -1.4383 YZZ= 2.3823 YYZ= 4.0577 XYZ= 3.9508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1645.2429 YYYY= -367.8291 ZZZZ= -136.0524 XXXY= 65.2418 XXXZ= 31.3777 YYYX= -23.1276 YYYZ= -1.8132 ZZZX= -0.4174 ZZZY= 5.5416 XXYY= -374.7826 XXZZ= -335.2137 YYZZ= -88.5884 XXYZ= -18.5967 YYXZ= -5.3768 ZZXY= 1.4992 N-N= 4.741381076582D+02 E-N=-1.992805865030D+03 KE= 4.460367736659D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241135 0.000402080 -0.013618986 2 6 -0.003970426 0.001765673 -0.056194283 3 6 0.058398803 0.001412186 -0.027508759 4 6 0.055393919 -0.001327151 0.020435758 5 6 -0.007823134 -0.011124663 0.077133137 6 6 -0.056460171 0.003559635 0.025925410 7 6 -0.056734029 0.001432300 -0.029762605 8 1 0.010309356 -0.000184817 0.003797593 9 1 0.009969588 -0.000535518 -0.006074510 10 5 0.027236411 0.020873095 0.069970429 11 8 0.037391874 -0.061590349 -0.077295332 12 1 0.004409955 -0.006665598 0.025847146 13 8 -0.074542797 0.065009597 -0.008924034 14 1 0.012433771 -0.010402460 -0.017457434 15 1 -0.008422114 -0.000929594 -0.006220081 16 1 -0.009515667 0.000598377 0.004385405 17 1 0.012833343 -0.003755601 0.007600834 18 1 -0.007345427 -0.011170710 0.004762507 19 1 -0.003322119 0.012633519 0.003197803 ------------------------------------------------------------------- Cartesian Forces: Max 0.077295332 RMS 0.030958755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094463087 RMS 0.020913551 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00348 0.00514 0.00531 0.00595 0.00618 Eigenvalues --- 0.01903 0.02165 0.02823 0.02833 0.02842 Eigenvalues --- 0.02849 0.02854 0.02859 0.02863 0.07023 Eigenvalues --- 0.07225 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22942 0.23931 0.24680 0.24691 Eigenvalues --- 0.24792 0.24997 0.25891 0.29515 0.29631 Eigenvalues --- 0.31229 0.32187 0.32199 0.32210 0.33299 Eigenvalues --- 0.33338 0.33374 0.33393 0.50007 0.50396 Eigenvalues --- 0.56235 0.56477 0.56727 0.56861 0.59730 Eigenvalues --- 0.59971 RFO step: Lambda=-8.05146659D-02 EMin= 3.47671600D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.04409646 RMS(Int)= 0.00090957 Iteration 2 RMS(Cart)= 0.00116919 RMS(Int)= 0.00023151 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00023150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85577 -0.00194 0.00000 -0.00356 -0.00356 2.85221 R2 2.10503 -0.01521 0.00000 -0.02717 -0.02717 2.07786 R3 2.10460 -0.01407 0.00000 -0.02512 -0.02512 2.07949 R4 2.10481 -0.01334 0.00000 -0.02383 -0.02383 2.08098 R5 2.54152 0.05346 0.00000 0.05949 0.05946 2.60098 R6 2.54150 0.05214 0.00000 0.05812 0.05809 2.59959 R7 2.53713 0.04975 0.00000 0.05518 0.05518 2.59231 R8 2.08400 -0.01044 0.00000 -0.01811 -0.01811 2.06589 R9 2.53556 0.06073 0.00000 0.06759 0.06762 2.60318 R10 2.08462 -0.01040 0.00000 -0.01806 -0.01806 2.06657 R11 2.53565 0.05900 0.00000 0.06579 0.06582 2.60147 R12 2.96996 -0.00879 0.00000 -0.01862 -0.01862 2.95133 R13 2.53457 0.05354 0.00000 0.05934 0.05934 2.59391 R14 2.08530 -0.01168 0.00000 -0.02030 -0.02030 2.06499 R15 2.08367 -0.01087 0.00000 -0.01885 -0.01885 2.06482 R16 2.88942 -0.09446 0.00000 -0.18076 -0.18076 2.70866 R17 2.88705 -0.08621 0.00000 -0.16446 -0.16446 2.72259 R18 1.77663 0.02705 0.00000 0.02858 0.02858 1.80522 R19 1.77854 0.02328 0.00000 0.02469 0.02469 1.80324 A1 1.96258 -0.00303 0.00000 -0.00880 -0.00879 1.95379 A2 1.93315 0.00057 0.00000 0.00188 0.00188 1.93503 A3 1.92305 0.00227 0.00000 0.00636 0.00637 1.92942 A4 1.86938 0.00187 0.00000 0.00639 0.00640 1.87577 A5 1.88274 0.00014 0.00000 0.00011 0.00012 1.88286 A6 1.89039 -0.00185 0.00000 -0.00603 -0.00604 1.88435 A7 2.10048 -0.00116 0.00000 -0.00171 -0.00168 2.09880 A8 2.11514 0.00038 0.00000 0.00163 0.00166 2.11680 A9 2.06748 0.00079 0.00000 0.00011 0.00006 2.06753 A10 2.11258 -0.00005 0.00000 -0.00149 -0.00152 2.11105 A11 2.08733 -0.00099 0.00000 -0.00229 -0.00228 2.08505 A12 2.08328 0.00104 0.00000 0.00379 0.00380 2.08708 A13 2.09266 0.00362 0.00000 0.00872 0.00875 2.10141 A14 2.09281 -0.00321 0.00000 -0.00857 -0.00859 2.08422 A15 2.09762 -0.00042 0.00000 -0.00021 -0.00023 2.09739 A16 2.08725 -0.00688 0.00000 -0.01341 -0.01339 2.07386 A17 2.10025 0.00314 0.00000 0.00689 0.00681 2.10707 A18 2.08429 0.00408 0.00000 0.00894 0.00887 2.09316 A19 2.09723 0.00221 0.00000 0.00601 0.00606 2.10329 A20 2.09182 -0.00089 0.00000 -0.00238 -0.00240 2.08942 A21 2.09413 -0.00132 0.00000 -0.00364 -0.00367 2.09047 A22 2.10914 0.00031 0.00000 0.00004 0.00002 2.10916 A23 2.09513 -0.00185 0.00000 -0.00509 -0.00508 2.09005 A24 2.07889 0.00154 0.00000 0.00505 0.00506 2.08395 A25 2.10296 0.00302 0.00000 0.01029 0.00945 2.11241 A26 2.07429 0.01246 0.00000 0.03093 0.03013 2.10442 A27 2.08364 -0.01361 0.00000 -0.02620 -0.02715 2.05649 A28 1.88129 0.00148 0.00000 0.00443 0.00443 1.88572 A29 1.86532 0.00201 0.00000 0.00600 0.00600 1.87132 D1 -2.93945 -0.00057 0.00000 -0.00332 -0.00333 -2.94277 D2 0.18796 -0.00019 0.00000 -0.00063 -0.00063 0.18733 D3 -0.84851 0.00017 0.00000 0.00020 0.00019 -0.84832 D4 2.27889 0.00055 0.00000 0.00289 0.00289 2.28178 D5 1.24279 -0.00029 0.00000 -0.00200 -0.00199 1.24080 D6 -1.91299 0.00008 0.00000 0.00069 0.00070 -1.91228 D7 3.13461 0.00081 0.00000 0.00547 0.00546 3.14007 D8 -0.00612 0.00065 0.00000 0.00435 0.00434 -0.00177 D9 0.00682 0.00045 0.00000 0.00284 0.00282 0.00964 D10 -3.13390 0.00029 0.00000 0.00172 0.00171 -3.13220 D11 -3.13028 -0.00045 0.00000 -0.00312 -0.00313 -3.13342 D12 0.00420 -0.00048 0.00000 -0.00330 -0.00330 0.00090 D13 -0.00262 -0.00010 0.00000 -0.00050 -0.00050 -0.00311 D14 3.13187 -0.00012 0.00000 -0.00068 -0.00066 3.13120 D15 -0.00356 -0.00051 0.00000 -0.00345 -0.00346 -0.00703 D16 -3.13010 0.00013 0.00000 0.00082 0.00080 -3.12930 D17 3.13716 -0.00034 0.00000 -0.00234 -0.00235 3.13481 D18 0.01062 0.00030 0.00000 0.00193 0.00192 0.01254 D19 -0.00399 0.00024 0.00000 0.00170 0.00173 -0.00226 D20 2.97507 0.00303 0.00000 0.01969 0.01965 2.99472 D21 3.12251 -0.00043 0.00000 -0.00266 -0.00264 3.11988 D22 -0.18162 0.00237 0.00000 0.01534 0.01528 -0.16634 D23 0.00814 0.00011 0.00000 0.00062 0.00060 0.00874 D24 -3.13143 0.00049 0.00000 0.00319 0.00317 -3.12826 D25 -2.97241 -0.00259 0.00000 -0.01703 -0.01701 -2.98942 D26 0.17120 -0.00220 0.00000 -0.01447 -0.01443 0.15677 D27 2.27725 0.00453 0.00000 0.04168 0.04214 2.31938 D28 -0.63772 -0.00310 0.00000 -0.03018 -0.03079 -0.66851 D29 -1.02661 0.00630 0.00000 0.05757 0.05819 -0.96842 D30 2.34161 -0.00133 0.00000 -0.01429 -0.01474 2.32687 D31 -0.00484 -0.00020 0.00000 -0.00127 -0.00126 -0.00609 D32 -3.13939 -0.00016 0.00000 -0.00105 -0.00105 -3.14043 D33 3.13473 -0.00058 0.00000 -0.00384 -0.00383 3.13090 D34 0.00018 -0.00055 0.00000 -0.00362 -0.00362 -0.00344 D35 -3.08101 -0.00522 0.00000 -0.03727 -0.03657 -3.11758 D36 -0.16725 0.00582 0.00000 0.04235 0.04166 -0.12560 D37 0.16833 0.00062 0.00000 0.00247 0.00219 0.17052 D38 -2.74919 -0.00907 0.00000 -0.07329 -0.07300 -2.82219 Item Value Threshold Converged? Maximum Force 0.094463 0.000450 NO RMS Force 0.020914 0.000300 NO Maximum Displacement 0.143683 0.001800 NO RMS Displacement 0.043770 0.001200 NO Predicted change in Energy=-4.133710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004504 -0.001106 -0.028462 2 6 0 -0.000034 0.002071 1.480853 3 6 0 1.190952 0.001113 2.170765 4 6 0 1.211827 0.005761 3.542391 5 6 0 0.034503 0.019849 4.257471 6 6 0 -1.158786 0.031855 3.571137 7 6 0 -1.173443 0.019472 2.198632 8 1 0 -2.130907 0.030434 1.672289 9 1 0 -2.101236 0.055752 4.123689 10 5 0 0.040003 -0.171206 5.807511 11 8 0 -0.713143 0.698971 6.661959 12 1 0 -0.560650 0.430640 7.566008 13 8 0 0.946544 -1.103501 6.427774 14 1 0 1.560434 -1.390147 5.755812 15 1 0 2.172427 0.016580 4.064929 16 1 0 2.133355 -0.003653 1.616702 17 1 0 -1.005106 0.201503 -0.436830 18 1 0 0.675804 0.768030 -0.424103 19 1 0 0.326504 -0.978107 -0.413898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509325 0.000000 3 C 2.503142 1.376381 0.000000 4 C 3.772333 2.391350 1.371792 0.000000 5 C 4.286162 2.776890 2.385805 1.377545 0.000000 6 C 3.780287 2.390164 2.735554 2.370931 1.376640 7 C 2.515311 1.375645 2.364630 2.737770 2.387038 8 H 2.723075 2.139643 3.359179 3.830374 3.372281 9 H 4.651868 3.376761 3.828236 3.364044 2.140226 10 B 5.838621 4.330311 3.818415 2.556415 1.561779 11 O 6.764171 5.276177 4.927819 3.730650 2.608015 12 H 7.627036 6.125934 5.688694 4.417204 3.386646 13 O 6.618364 5.156580 4.404773 3.102623 2.608437 14 H 6.151122 4.759055 3.863248 2.639947 2.561558 15 H 4.636291 3.375980 2.133398 1.093579 2.146579 16 H 2.697594 2.137718 1.093222 2.134850 3.373336 17 H 1.099554 2.174270 3.415022 4.559309 4.811470 18 H 1.100418 2.161552 2.754429 4.074487 4.784159 19 H 1.101207 2.158114 2.895968 4.171812 4.785695 6 7 8 9 10 6 C 0.000000 7 C 1.372639 0.000000 8 H 2.133225 1.092655 0.000000 9 H 1.092747 2.137279 2.451711 0.000000 10 B 2.545525 3.812193 4.674780 2.733436 0.000000 11 O 3.193246 4.538158 5.230086 2.963671 1.433359 12 H 4.059038 5.417868 6.112430 3.789921 1.953283 13 O 3.725832 4.862206 5.776777 3.992698 1.440735 14 H 3.766836 4.702621 5.684999 4.261722 1.949410 15 H 3.367647 3.831177 4.923779 4.274246 2.760269 16 H 3.828744 3.357692 4.264761 4.921410 4.687545 17 H 4.014498 2.647099 2.396888 4.692662 6.342156 18 H 4.457535 3.295268 3.580019 5.376030 6.333989 19 H 4.371112 3.173377 3.377602 5.249046 6.280056 11 12 13 14 15 11 O 0.000000 12 H 0.955280 0.000000 13 O 2.461363 2.433269 0.000000 14 H 3.217867 3.330326 0.954232 0.000000 15 H 3.941666 4.460796 2.887976 2.283091 0.000000 16 H 5.835311 6.545267 5.075884 4.402595 2.448623 17 H 7.122184 8.018444 7.254981 6.889424 5.513324 18 H 7.221233 8.092250 7.108034 6.605426 4.791239 19 H 7.345829 8.151718 6.870855 6.305370 4.945374 16 17 18 19 16 H 0.000000 17 H 3.756197 0.000000 18 H 2.623897 1.773858 0.000000 19 H 2.887492 1.779097 1.780761 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.646174 0.022140 0.050412 2 6 0 2.137876 -0.012763 0.007027 3 6 0 1.427315 1.118566 -0.324066 4 6 0 0.056373 1.102599 -0.369626 5 6 0 -0.636957 -0.054735 -0.091234 6 6 0 0.070420 -1.191285 0.229720 7 6 0 1.441886 -1.167262 0.281121 8 1 0 1.985172 -2.080168 0.536734 9 1 0 -0.464333 -2.120548 0.440920 10 5 0 -2.192131 -0.038574 0.051339 11 8 0 -3.005088 -1.015616 -0.611238 12 1 0 -3.919749 -0.820932 -0.416169 13 8 0 -2.857596 1.065251 0.695110 14 1 0 -2.206033 1.749813 0.827019 15 1 0 -0.482475 2.012895 -0.646969 16 1 0 1.964187 2.042790 -0.553661 17 1 0 4.078404 -0.985795 0.129550 18 1 0 4.053912 0.485935 -0.860392 19 1 0 3.994510 0.608241 0.915170 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5526392 0.7262611 0.6363389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 473.1857377129 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.02D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.018512 0.001119 -0.000784 Ang= -2.13 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.529655659 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282146 0.000087860 -0.005171340 2 6 -0.002281527 0.001536939 -0.019845233 3 6 0.021623004 0.001060693 -0.008735411 4 6 0.017202716 -0.001126007 0.004502480 5 6 -0.005045491 -0.008329554 0.026512783 6 6 -0.018005728 0.002890349 0.007410845 7 6 -0.019876156 0.001123089 -0.009559625 8 1 0.005046134 -0.000147693 0.001671012 9 1 0.004748422 -0.000563480 -0.002714602 10 5 0.014604672 0.015626699 0.046778644 11 8 0.021494287 -0.038815618 -0.038415442 12 1 0.000328100 -0.000533379 0.009943935 13 8 -0.036649945 0.038006695 -0.014771253 14 1 0.004539725 -0.009202184 -0.004172008 15 1 -0.003837419 -0.000769386 -0.002808885 16 1 -0.004719708 0.000527486 0.002128139 17 1 0.005174819 -0.001856611 0.003621167 18 1 -0.002804351 -0.004933781 0.002218996 19 1 -0.001259408 0.005417882 0.001405797 ------------------------------------------------------------------- Cartesian Forces: Max 0.046778644 RMS 0.014811006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052342367 RMS 0.009377277 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.31D-02 DEPred=-4.13D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7605D-01 Trust test= 1.04D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00510 0.00514 0.00530 0.00618 Eigenvalues --- 0.01900 0.02144 0.02823 0.02833 0.02842 Eigenvalues --- 0.02849 0.02854 0.02859 0.02863 0.07057 Eigenvalues --- 0.07196 0.15650 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.21996 0.22843 0.23742 0.24618 0.24741 Eigenvalues --- 0.24952 0.24998 0.25165 0.26145 0.29584 Eigenvalues --- 0.31233 0.32193 0.32205 0.32266 0.33297 Eigenvalues --- 0.33340 0.33366 0.33390 0.50225 0.50658 Eigenvalues --- 0.56233 0.56658 0.56822 0.59588 0.59871 Eigenvalues --- 0.62946 RFO step: Lambda=-7.25954558D-03 EMin= 3.47644087D-03 Quartic linear search produced a step of 0.74160. Iteration 1 RMS(Cart)= 0.05907678 RMS(Int)= 0.01815609 Iteration 2 RMS(Cart)= 0.01913389 RMS(Int)= 0.00206450 Iteration 3 RMS(Cart)= 0.00069420 RMS(Int)= 0.00194001 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00194001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 -0.00208 -0.00264 -0.00646 -0.00910 2.84311 R2 2.07786 -0.00639 -0.02015 0.00250 -0.01765 2.06021 R3 2.07949 -0.00598 -0.01863 0.00192 -0.01670 2.06279 R4 2.08098 -0.00568 -0.01767 0.00177 -0.01590 2.06508 R5 2.60098 0.01729 0.04410 -0.01759 0.02642 2.62740 R6 2.59959 0.01613 0.04308 -0.01947 0.02352 2.62311 R7 2.59231 0.01534 0.04092 -0.01862 0.02230 2.61461 R8 2.06589 -0.00515 -0.01343 -0.00230 -0.01573 2.05016 R9 2.60318 0.02024 0.05015 -0.01847 0.03177 2.63495 R10 2.06657 -0.00472 -0.01339 -0.00022 -0.01361 2.05296 R11 2.60147 0.01883 0.04881 -0.02058 0.02832 2.62980 R12 2.95133 -0.00124 -0.01381 0.01820 0.00439 2.95573 R13 2.59391 0.01689 0.04401 -0.01904 0.02497 2.61888 R14 2.06499 -0.00548 -0.01506 -0.00113 -0.01619 2.04880 R15 2.06482 -0.00523 -0.01398 -0.00171 -0.01569 2.04913 R16 2.70866 -0.05234 -0.13405 -0.05360 -0.18766 2.52100 R17 2.72259 -0.04699 -0.12196 -0.04436 -0.16633 2.55627 R18 1.80522 0.00962 0.02120 -0.00588 0.01531 1.82053 R19 1.80324 0.00863 0.01831 -0.00409 0.01423 1.81746 A1 1.95379 -0.00192 -0.00652 -0.00454 -0.01105 1.94274 A2 1.93503 0.00015 0.00140 -0.00095 0.00045 1.93548 A3 1.92942 0.00100 0.00472 -0.00157 0.00315 1.93257 A4 1.87577 0.00138 0.00474 0.00596 0.01072 1.88649 A5 1.88286 0.00027 0.00009 0.00145 0.00155 1.88441 A6 1.88435 -0.00085 -0.00448 0.00003 -0.00445 1.87990 A7 2.09880 0.00005 -0.00125 0.00348 0.00228 2.10108 A8 2.11680 0.00014 0.00123 -0.00068 0.00060 2.11739 A9 2.06753 -0.00019 0.00004 -0.00274 -0.00282 2.06471 A10 2.11105 -0.00035 -0.00113 -0.00166 -0.00281 2.10824 A11 2.08505 -0.00041 -0.00169 -0.00011 -0.00179 2.08327 A12 2.08708 0.00076 0.00282 0.00177 0.00460 2.09168 A13 2.10141 0.00264 0.00649 0.00641 0.01304 2.11445 A14 2.08422 -0.00200 -0.00637 -0.00327 -0.00973 2.07450 A15 2.09739 -0.00065 -0.00017 -0.00322 -0.00348 2.09391 A16 2.07386 -0.00430 -0.00993 -0.00791 -0.01799 2.05587 A17 2.10707 0.00225 0.00505 0.00746 0.01205 2.11911 A18 2.09316 0.00230 0.00658 0.00483 0.01095 2.10411 A19 2.10329 0.00189 0.00449 0.00476 0.00942 2.11271 A20 2.08942 -0.00101 -0.00178 -0.00412 -0.00598 2.08344 A21 2.09047 -0.00088 -0.00272 -0.00065 -0.00345 2.08702 A22 2.10916 0.00031 0.00002 0.00110 0.00109 2.11025 A23 2.09005 -0.00115 -0.00377 -0.00234 -0.00610 2.08395 A24 2.08395 0.00084 0.00375 0.00125 0.00501 2.08896 A25 2.11241 0.00006 0.00701 -0.00055 -0.00362 2.10879 A26 2.10442 0.00603 0.02235 0.01026 0.02238 2.12680 A27 2.05649 -0.00515 -0.02013 0.01652 -0.01357 2.04292 A28 1.88572 0.00464 0.00328 0.04049 0.04377 1.92949 A29 1.87132 0.00843 0.00445 0.07699 0.08143 1.95275 D1 -2.94277 -0.00048 -0.00247 -0.00817 -0.01066 -2.95343 D2 0.18733 -0.00017 -0.00047 -0.00271 -0.00316 0.18417 D3 -0.84832 0.00009 0.00014 -0.00430 -0.00417 -0.85249 D4 2.28178 0.00040 0.00214 0.00117 0.00332 2.28511 D5 1.24080 -0.00023 -0.00148 -0.00590 -0.00739 1.23341 D6 -1.91228 0.00008 0.00052 -0.00044 0.00010 -1.91218 D7 3.14007 0.00063 0.00405 0.00845 0.01247 -3.13065 D8 -0.00177 0.00054 0.00322 0.00941 0.01259 0.01082 D9 0.00964 0.00032 0.00209 0.00313 0.00517 0.01482 D10 -3.13220 0.00023 0.00127 0.00408 0.00529 -3.12690 D11 -3.13342 -0.00037 -0.00232 -0.00537 -0.00771 -3.14113 D12 0.00090 -0.00036 -0.00245 -0.00471 -0.00715 -0.00625 D13 -0.00311 -0.00006 -0.00037 0.00004 -0.00033 -0.00345 D14 3.13120 -0.00005 -0.00049 0.00070 0.00023 3.13143 D15 -0.00703 -0.00040 -0.00257 -0.00319 -0.00582 -0.01284 D16 -3.12930 0.00009 0.00059 0.00212 0.00266 -3.12665 D17 3.13481 -0.00031 -0.00174 -0.00414 -0.00594 3.12888 D18 0.01254 0.00018 0.00142 0.00116 0.00254 0.01508 D19 -0.00226 0.00020 0.00128 0.00000 0.00143 -0.00083 D20 2.99472 0.00239 0.01457 0.03501 0.04944 3.04416 D21 3.11988 -0.00030 -0.00196 -0.00535 -0.00721 3.11267 D22 -0.16634 0.00189 0.01133 0.02967 0.04081 -0.12553 D23 0.00874 0.00007 0.00044 0.00319 0.00349 0.01223 D24 -3.12826 0.00030 0.00235 0.00301 0.00523 -3.12303 D25 -2.98942 -0.00210 -0.01261 -0.03177 -0.04421 -3.03363 D26 0.15677 -0.00187 -0.01070 -0.03195 -0.04247 0.11430 D27 2.31938 0.00414 0.03125 0.17602 0.20785 2.52723 D28 -0.66851 -0.00266 -0.02284 -0.02853 -0.05265 -0.72116 D29 -0.96842 0.00581 0.04315 0.21037 0.25481 -0.71361 D30 2.32687 -0.00099 -0.01093 0.00582 -0.00569 2.32118 D31 -0.00609 -0.00016 -0.00093 -0.00325 -0.00413 -0.01022 D32 -3.14043 -0.00016 -0.00078 -0.00390 -0.00465 3.13810 D33 3.13090 -0.00039 -0.00284 -0.00309 -0.00588 3.12502 D34 -0.00344 -0.00039 -0.00268 -0.00373 -0.00640 -0.00984 D35 -3.11758 -0.00339 -0.02712 -0.07062 -0.09515 3.07045 D36 -0.12560 0.00418 0.03089 0.12799 0.15629 0.03070 D37 0.17052 -0.00094 0.00162 -0.14834 -0.14702 0.02350 D38 -2.82219 -0.00794 -0.05414 -0.34503 -0.39887 3.06213 Item Value Threshold Converged? Maximum Force 0.052342 0.000450 NO RMS Force 0.009377 0.000300 NO Maximum Displacement 0.258450 0.001800 NO RMS Displacement 0.070223 0.001200 NO Predicted change in Energy=-1.913641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025903 -0.007616 -0.039844 2 6 0 0.004393 0.009770 1.464261 3 6 0 1.217664 0.005079 2.143276 4 6 0 1.255331 0.007955 3.526352 5 6 0 0.082276 0.030945 4.279772 6 6 0 -1.128747 0.051938 3.594491 7 6 0 -1.166557 0.035515 2.209251 8 1 0 -2.122661 0.049170 1.697880 9 1 0 -2.056251 0.087589 4.154771 10 5 0 0.111815 -0.095447 5.838481 11 8 0 -0.762402 0.570247 6.594984 12 1 0 -0.652946 0.336856 7.523239 13 8 0 0.932497 -0.966735 6.468709 14 1 0 1.481422 -1.455138 5.848124 15 1 0 2.220662 0.018351 4.024597 16 1 0 2.143622 -0.001025 1.577971 17 1 0 -1.029379 0.188430 -0.418222 18 1 0 0.645244 0.748444 -0.451523 19 1 0 0.294465 -0.980015 -0.421941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504510 0.000000 3 C 2.512495 1.390363 0.000000 4 C 3.789400 2.411860 1.383592 0.000000 5 C 4.321142 2.816667 2.419585 1.394356 0.000000 6 C 3.798448 2.413228 2.759324 2.385458 1.391628 7 C 2.522177 1.388091 2.385327 2.757001 2.417987 8 H 2.723840 2.140208 3.370176 3.841333 3.395327 9 H 4.661134 3.389860 3.843363 3.371621 2.142926 10 B 5.880594 4.376804 3.858439 2.581523 1.564104 11 O 6.700545 5.217895 4.904874 3.715363 2.522803 12 H 7.596846 6.103302 5.705547 4.441262 3.339793 13 O 6.648285 5.182609 4.442422 3.116361 2.551409 14 H 6.247841 4.852404 3.990953 2.753613 2.574060 15 H 4.644073 3.386332 2.132030 1.086380 2.153594 16 H 2.706327 2.142276 1.084899 2.141338 3.398514 17 H 1.090215 2.155075 3.412344 4.562032 4.830293 18 H 1.091579 2.150943 2.759210 4.091946 4.818391 19 H 1.092792 2.149785 2.898800 4.181909 4.813852 6 7 8 9 10 6 C 0.000000 7 C 1.385854 0.000000 8 H 2.141262 1.084353 0.000000 9 H 1.084180 2.139934 2.458088 0.000000 10 B 2.568308 3.850026 4.707268 2.751162 0.000000 11 O 3.066889 4.436659 5.109154 2.803863 1.334055 12 H 3.967698 5.347250 6.014784 3.657592 1.900041 13 O 3.680700 4.853196 5.755593 3.924095 1.352719 14 H 3.763393 4.740806 5.698849 4.214568 1.929942 15 H 3.377079 3.843050 4.927374 4.279454 2.783947 16 H 3.844160 3.370035 4.268263 4.928152 4.721134 17 H 4.016264 2.635491 2.385906 4.687953 6.366259 18 H 4.472404 3.297060 3.573544 5.380776 6.368740 19 H 4.384312 3.176327 3.375701 5.254706 6.325243 11 12 13 14 15 11 O 0.000000 12 H 0.963384 0.000000 13 O 2.291494 2.307600 0.000000 14 H 3.113637 3.251582 0.961760 0.000000 15 H 3.976198 4.538675 2.933163 2.458230 0.000000 16 H 5.825955 6.578843 5.130179 4.559294 2.447916 17 H 7.028665 7.951764 7.253495 6.947844 5.507299 18 H 7.187941 8.090213 7.135402 6.726108 4.801108 19 H 7.263437 8.109108 6.920138 6.399088 4.947593 16 17 18 19 16 H 0.000000 17 H 3.753481 0.000000 18 H 2.631670 1.766094 0.000000 19 H 2.894383 1.765741 1.763942 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.655595 -0.010754 0.077646 2 6 0 2.152565 -0.019219 0.011463 3 6 0 1.454868 1.147881 -0.278722 4 6 0 0.072200 1.152619 -0.329045 5 6 0 -0.661636 -0.011871 -0.106167 6 6 0 0.042818 -1.180335 0.167815 7 6 0 1.427211 -1.182093 0.231419 8 1 0 1.953643 -2.104605 0.449734 9 1 0 -0.501430 -2.104225 0.328028 10 5 0 -2.223906 0.010269 -0.033756 11 8 0 -2.944561 -1.008930 -0.504491 12 1 0 -3.881524 -0.870467 -0.328315 13 8 0 -2.894936 0.992553 0.610205 14 1 0 -2.299249 1.651760 0.978424 15 1 0 -0.440477 2.078964 -0.572498 16 1 0 2.005125 2.063685 -0.467205 17 1 0 4.055804 -1.023730 0.125427 18 1 0 4.081137 0.480764 -0.799205 19 1 0 4.000759 0.530170 0.962212 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6907698 0.7295554 0.6350982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.6903666486 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.27D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009866 0.002025 -0.000076 Ang= -1.15 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.542436682 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327084 -0.000025663 -0.000704210 2 6 -0.000348392 0.000732797 -0.003345751 3 6 0.003379063 0.000236737 -0.000946599 4 6 0.002173685 -0.000440633 -0.000325169 5 6 0.001595685 -0.001144544 0.002743399 6 6 -0.002374178 0.002163601 0.001260568 7 6 -0.002860277 0.000366452 -0.000712671 8 1 -0.000025845 -0.000052725 -0.000163057 9 1 -0.000085880 -0.000375156 0.000156297 10 5 -0.000481218 -0.006108086 -0.015989540 11 8 -0.014586429 0.013808563 0.012741425 12 1 -0.002267740 0.001042967 0.000383437 13 8 0.015444261 -0.008293126 0.002229499 14 1 0.000308817 -0.000951518 0.002565693 15 1 -0.000005315 -0.000816632 0.000032513 16 1 0.000053244 0.000298734 -0.000082574 17 1 0.000245857 -0.000305550 0.000297674 18 1 0.000065396 -0.000521523 -0.000023878 19 1 0.000096351 0.000385307 -0.000117055 ------------------------------------------------------------------- Cartesian Forces: Max 0.015989540 RMS 0.004680768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025885858 RMS 0.003714777 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.28D-02 DEPred=-1.91D-02 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 8.4853D-01 1.9302D+00 Trust test= 6.68D-01 RLast= 6.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00491 0.00515 0.00618 0.00662 Eigenvalues --- 0.01892 0.02101 0.02823 0.02833 0.02842 Eigenvalues --- 0.02847 0.02854 0.02857 0.02863 0.07113 Eigenvalues --- 0.07197 0.14923 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16016 Eigenvalues --- 0.21994 0.22881 0.23857 0.24736 0.24883 Eigenvalues --- 0.24999 0.25012 0.25875 0.29507 0.31221 Eigenvalues --- 0.32192 0.32202 0.32215 0.33264 0.33325 Eigenvalues --- 0.33356 0.33387 0.37274 0.50271 0.50814 Eigenvalues --- 0.56227 0.56624 0.56821 0.59400 0.59815 Eigenvalues --- 0.60374 RFO step: Lambda=-4.38956598D-03 EMin= 3.42242433D-03 Quartic linear search produced a step of -0.16316. Iteration 1 RMS(Cart)= 0.08304779 RMS(Int)= 0.01179461 Iteration 2 RMS(Cart)= 0.02323313 RMS(Int)= 0.00040543 Iteration 3 RMS(Cart)= 0.00047387 RMS(Int)= 0.00012773 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84311 0.00055 0.00148 -0.00021 0.00127 2.84438 R2 2.06021 -0.00038 0.00288 -0.00544 -0.00256 2.05765 R3 2.06279 -0.00031 0.00273 -0.00499 -0.00226 2.06052 R4 2.06508 -0.00028 0.00259 -0.00470 -0.00211 2.06297 R5 2.62740 0.00352 -0.00431 0.01204 0.00770 2.63511 R6 2.62311 0.00342 -0.00384 0.01138 0.00751 2.63062 R7 2.61461 0.00283 -0.00364 0.01009 0.00645 2.62106 R8 2.05016 0.00009 0.00257 -0.00336 -0.00079 2.04937 R9 2.63495 0.00387 -0.00518 0.01348 0.00832 2.64328 R10 2.05296 0.00000 0.00222 -0.00324 -0.00102 2.05194 R11 2.62980 0.00306 -0.00462 0.01171 0.00712 2.63692 R12 2.95573 0.00193 -0.00072 0.00525 0.00453 2.96026 R13 2.61888 0.00295 -0.00407 0.01080 0.00673 2.62561 R14 2.04880 0.00014 0.00264 -0.00344 -0.00080 2.04800 R15 2.04913 0.00010 0.00256 -0.00337 -0.00081 2.04832 R16 2.52100 0.02589 0.03062 0.02895 0.05957 2.58057 R17 2.55627 0.01776 0.02714 0.01111 0.03825 2.59452 R18 1.82053 -0.00014 -0.00250 0.00346 0.00096 1.82149 R19 1.81746 -0.00099 -0.00232 0.00196 -0.00036 1.81710 A1 1.94274 -0.00026 0.00180 -0.00357 -0.00177 1.94097 A2 1.93548 0.00022 -0.00007 0.00158 0.00151 1.93699 A3 1.93257 0.00024 -0.00051 0.00172 0.00121 1.93378 A4 1.88649 0.00023 -0.00175 0.00476 0.00301 1.88950 A5 1.88441 -0.00004 -0.00025 -0.00032 -0.00057 1.88384 A6 1.87990 -0.00039 0.00073 -0.00417 -0.00345 1.87645 A7 2.10108 0.00022 -0.00037 0.00090 0.00053 2.10160 A8 2.11739 0.00005 -0.00010 0.00033 0.00024 2.11763 A9 2.06471 -0.00027 0.00046 -0.00120 -0.00077 2.06394 A10 2.10824 -0.00019 0.00046 -0.00131 -0.00084 2.10740 A11 2.08327 0.00005 0.00029 -0.00042 -0.00014 2.08313 A12 2.09168 0.00014 -0.00075 0.00173 0.00098 2.09266 A13 2.11445 0.00060 -0.00213 0.00449 0.00244 2.11689 A14 2.07450 -0.00029 0.00159 -0.00318 -0.00163 2.07287 A15 2.09391 -0.00031 0.00057 -0.00138 -0.00085 2.09306 A16 2.05587 -0.00072 0.00293 -0.00550 -0.00272 2.05315 A17 2.11911 0.00151 -0.00197 0.00862 0.00634 2.12545 A18 2.10411 -0.00071 -0.00179 0.00148 -0.00063 2.10348 A19 2.11271 0.00035 -0.00154 0.00265 0.00118 2.11389 A20 2.08344 -0.00027 0.00098 -0.00193 -0.00100 2.08244 A21 2.08702 -0.00008 0.00056 -0.00072 -0.00020 2.08682 A22 2.11025 0.00022 -0.00018 0.00077 0.00060 2.11085 A23 2.08395 -0.00024 0.00099 -0.00247 -0.00148 2.08247 A24 2.08896 0.00002 -0.00082 0.00170 0.00088 2.08984 A25 2.10879 -0.00423 0.00059 -0.01291 -0.01189 2.09691 A26 2.12680 -0.00094 -0.00365 0.00322 0.00001 2.12681 A27 2.04292 0.00544 0.00221 0.01376 0.01642 2.05934 A28 1.92949 0.00440 -0.00714 0.02937 0.02222 1.95171 A29 1.95275 0.00464 -0.01329 0.03679 0.02351 1.97626 D1 -2.95343 -0.00023 0.00174 -0.01042 -0.00868 -2.96211 D2 0.18417 -0.00004 0.00052 -0.00127 -0.00075 0.18342 D3 -0.85249 0.00003 0.00068 -0.00572 -0.00504 -0.85754 D4 2.28511 0.00023 -0.00054 0.00343 0.00288 2.28799 D5 1.23341 -0.00016 0.00121 -0.00880 -0.00759 1.22582 D6 -1.91218 0.00003 -0.00002 0.00035 0.00034 -1.91184 D7 -3.13065 0.00026 -0.00203 0.01285 0.01080 -3.11984 D8 0.01082 0.00023 -0.00205 0.01278 0.01073 0.02155 D9 0.01482 0.00007 -0.00084 0.00396 0.00311 0.01793 D10 -3.12690 0.00005 -0.00086 0.00389 0.00304 -3.12386 D11 -3.14113 -0.00016 0.00126 -0.00832 -0.00707 3.13499 D12 -0.00625 -0.00016 0.00117 -0.00897 -0.00780 -0.01405 D13 -0.00345 0.00003 0.00005 0.00065 0.00070 -0.00275 D14 3.13143 0.00003 -0.00004 0.00000 -0.00003 3.13140 D15 -0.01284 -0.00014 0.00095 -0.00361 -0.00264 -0.01548 D16 -3.12665 -0.00016 -0.00043 -0.00087 -0.00127 -3.12792 D17 3.12888 -0.00011 0.00097 -0.00354 -0.00257 3.12631 D18 0.01508 -0.00014 -0.00041 -0.00080 -0.00120 0.01387 D19 -0.00083 0.00009 -0.00023 -0.00144 -0.00168 -0.00251 D20 3.04416 0.00104 -0.00807 0.05268 0.04470 3.08886 D21 3.11267 0.00011 0.00118 -0.00423 -0.00308 3.10959 D22 -0.12553 0.00107 -0.00666 0.04989 0.04330 -0.08222 D23 0.01223 0.00002 -0.00057 0.00611 0.00553 0.01776 D24 -3.12303 0.00007 -0.00085 0.00778 0.00690 -3.11613 D25 -3.03363 -0.00105 0.00721 -0.04794 -0.04064 -3.07427 D26 0.11430 -0.00100 0.00693 -0.04628 -0.03928 0.07502 D27 2.52723 -0.00060 -0.03391 0.19413 0.16034 2.68757 D28 -0.72116 0.00283 0.00859 0.24128 0.24973 -0.47144 D29 -0.71361 0.00038 -0.04157 0.24937 0.20794 -0.50567 D30 2.32118 0.00382 0.00093 0.29652 0.29732 2.61851 D31 -0.01022 -0.00009 0.00067 -0.00584 -0.00515 -0.01537 D32 3.13810 -0.00008 0.00076 -0.00516 -0.00440 3.13370 D33 3.12502 -0.00013 0.00096 -0.00751 -0.00652 3.11851 D34 -0.00984 -0.00013 0.00104 -0.00683 -0.00577 -0.01561 D35 3.07045 0.00089 0.01552 -0.00885 0.00649 3.07694 D36 0.03070 -0.00204 -0.02550 -0.05328 -0.07859 -0.04790 D37 0.02350 -0.00163 0.02399 -0.22119 -0.19765 -0.17415 D38 3.06213 0.00113 0.06508 -0.17727 -0.11174 2.95039 Item Value Threshold Converged? Maximum Force 0.025886 0.000450 NO RMS Force 0.003715 0.000300 NO Maximum Displacement 0.363714 0.001800 NO RMS Displacement 0.102758 0.001200 NO Predicted change in Energy=-3.050919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034775 0.011712 -0.051323 2 6 0 -0.001385 0.012840 1.453488 3 6 0 1.214691 -0.053321 2.132635 4 6 0 1.252181 -0.078618 3.518904 5 6 0 0.079102 -0.020366 4.278526 6 6 0 -1.132719 0.067356 3.592286 7 6 0 -1.172524 0.074653 2.203461 8 1 0 -2.126863 0.136191 1.693227 9 1 0 -2.056771 0.138031 4.154124 10 5 0 0.102820 -0.118100 5.841795 11 8 0 -0.897795 0.447045 6.579481 12 1 0 -0.794651 0.266903 7.520756 13 8 0 1.101507 -0.780913 6.511360 14 1 0 1.673891 -1.290676 5.930729 15 1 0 2.217328 -0.117366 4.014928 16 1 0 2.138907 -0.085351 1.566162 17 1 0 -1.030485 0.247747 -0.423433 18 1 0 0.664185 0.743202 -0.457902 19 1 0 0.247901 -0.966655 -0.444575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505182 0.000000 3 C 2.516956 1.394438 0.000000 4 C 3.796174 2.417795 1.387006 0.000000 5 C 4.331466 2.826380 2.428064 1.398761 0.000000 6 C 3.805846 2.420195 2.766853 2.390489 1.395396 7 C 2.526358 1.392065 2.391691 2.762802 2.425179 8 H 2.726863 2.142510 3.375644 3.846710 3.402141 9 H 4.667999 3.396133 3.850389 3.376330 2.145348 10 B 5.896154 4.391497 3.872766 2.591990 1.566500 11 O 6.700887 5.221866 4.948474 3.777016 2.543067 12 H 7.614389 6.124179 5.759501 4.508185 3.370167 13 O 6.707325 5.237221 4.440207 3.077453 2.570854 14 H 6.356155 4.954937 4.020875 2.732001 2.624274 15 H 4.650057 3.391256 2.133638 1.085841 2.156595 16 H 2.711194 2.145504 1.084479 2.144652 3.406456 17 H 1.088861 2.153384 3.415398 4.567176 4.838542 18 H 1.090381 2.151703 2.765572 4.103183 4.833127 19 H 1.091675 2.150395 2.900151 4.184059 4.819921 6 7 8 9 10 6 C 0.000000 7 C 1.389415 0.000000 8 H 2.144641 1.083923 0.000000 9 H 1.083757 2.142662 2.461896 0.000000 10 B 2.573177 3.860198 4.716648 2.752757 0.000000 11 O 3.020378 4.400421 5.048040 2.705747 1.365576 12 H 3.948036 5.334171 5.979295 3.597744 1.942316 13 O 3.772575 4.945827 5.871785 4.046695 1.372958 14 H 3.897387 4.884540 5.868399 4.372113 1.962424 15 H 3.381650 3.848295 4.932198 4.283984 2.794384 16 H 3.851238 3.375993 4.273409 4.934690 4.735796 17 H 4.021069 2.636420 2.386365 4.692476 6.377406 18 H 4.482149 3.302016 3.575720 5.388935 6.383037 19 H 4.389936 3.180255 3.380233 5.261168 6.345041 11 12 13 14 15 11 O 0.000000 12 H 0.963893 0.000000 13 O 2.347281 2.390023 0.000000 14 H 3.170824 3.323844 0.961569 0.000000 15 H 4.074245 4.637942 2.813809 2.311336 0.000000 16 H 5.885437 6.647333 5.100490 4.551758 2.450231 17 H 7.007006 7.947712 7.327680 7.075011 5.511864 18 H 7.214725 8.124904 7.147363 6.780176 4.812384 19 H 7.255931 8.127428 7.010577 6.540868 4.948445 16 17 18 19 16 H 0.000000 17 H 3.756926 0.000000 18 H 2.637829 1.765948 0.000000 19 H 2.897527 1.763375 1.759853 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667490 -0.008176 0.052520 2 6 0 2.163128 -0.016507 0.003537 3 6 0 1.457442 1.165945 -0.216179 4 6 0 0.070601 1.170577 -0.237087 5 6 0 -0.662569 -0.007078 -0.057858 6 6 0 0.050812 -1.189886 0.140088 7 6 0 1.439675 -1.192784 0.179129 8 1 0 1.971062 -2.123447 0.341562 9 1 0 -0.489418 -2.121960 0.258075 10 5 0 -2.228333 -0.004875 -0.009870 11 8 0 -2.926783 -1.124173 -0.362199 12 1 0 -3.875289 -1.009715 -0.234425 13 8 0 -2.939215 1.095809 0.400199 14 1 0 -2.387151 1.781019 0.787921 15 1 0 -0.446073 2.107199 -0.423730 16 1 0 2.003545 2.089880 -0.371772 17 1 0 4.067322 -1.020967 0.050067 18 1 0 4.083026 0.525257 -0.802880 19 1 0 4.023146 0.491480 0.955630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6268844 0.7317644 0.6229192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 473.5072473012 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.40D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009576 0.000671 -0.001992 Ang= 1.12 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.545070856 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264598 0.000069041 0.000600467 2 6 0.000048127 0.000031952 0.000236066 3 6 -0.000241007 -0.000037059 0.001155697 4 6 -0.000928454 -0.000205145 -0.000787955 5 6 -0.001524444 -0.001519233 0.001280199 6 6 0.000401005 0.001580466 -0.001342893 7 6 0.000443646 0.000372003 0.000795981 8 1 -0.000294200 -0.000000139 -0.000110994 9 1 -0.000124607 -0.000570425 0.000410760 10 5 0.000956662 0.000173331 0.002307342 11 8 0.003422002 -0.002120815 -0.002413514 12 1 -0.000050759 0.000215946 -0.001435422 13 8 -0.002392037 0.000072922 -0.001265281 14 1 -0.000091111 0.002206969 0.000924610 15 1 0.000268219 -0.000334923 -0.000024770 16 1 0.000224058 0.000084233 -0.000020011 17 1 -0.000433711 0.000097574 -0.000111370 18 1 0.000395038 0.000292584 -0.000188775 19 1 0.000186170 -0.000409282 -0.000010138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422002 RMS 0.001027093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005335703 RMS 0.000958851 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.63D-03 DEPred=-3.05D-03 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 1.4270D+00 1.6218D+00 Trust test= 8.63D-01 RLast= 5.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00505 0.00545 0.00618 0.00720 Eigenvalues --- 0.01883 0.02017 0.02809 0.02824 0.02833 Eigenvalues --- 0.02843 0.02852 0.02856 0.02865 0.07109 Eigenvalues --- 0.07191 0.14789 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16024 Eigenvalues --- 0.21995 0.22884 0.23866 0.24428 0.24966 Eigenvalues --- 0.25001 0.25060 0.25784 0.29501 0.31224 Eigenvalues --- 0.32192 0.32203 0.32217 0.33256 0.33324 Eigenvalues --- 0.33356 0.33386 0.43538 0.50309 0.50858 Eigenvalues --- 0.56222 0.56578 0.56856 0.59150 0.59853 Eigenvalues --- 0.61433 RFO step: Lambda=-1.68460036D-03 EMin= 2.98459878D-03 Quartic linear search produced a step of 0.03951. Iteration 1 RMS(Cart)= 0.11466954 RMS(Int)= 0.01252592 Iteration 2 RMS(Cart)= 0.02348707 RMS(Int)= 0.00040966 Iteration 3 RMS(Cart)= 0.00051537 RMS(Int)= 0.00023073 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84438 -0.00029 0.00005 -0.00140 -0.00135 2.84303 R2 2.05765 0.00045 -0.00010 -0.00048 -0.00058 2.05707 R3 2.06052 0.00052 -0.00009 -0.00015 -0.00024 2.06028 R4 2.06297 0.00042 -0.00008 -0.00037 -0.00045 2.06252 R5 2.63511 -0.00013 0.00030 0.00348 0.00375 2.63886 R6 2.63062 -0.00034 0.00030 0.00285 0.00312 2.63374 R7 2.62106 -0.00126 0.00025 0.00089 0.00114 2.62220 R8 2.04937 0.00020 -0.00003 -0.00082 -0.00085 2.04852 R9 2.64328 -0.00073 0.00033 0.00293 0.00329 2.64656 R10 2.05194 0.00024 -0.00004 -0.00056 -0.00060 2.05134 R11 2.63692 -0.00024 0.00028 0.00327 0.00358 2.64050 R12 2.96026 -0.00188 0.00018 -0.00574 -0.00556 2.95469 R13 2.62561 -0.00108 0.00027 0.00152 0.00178 2.62739 R14 2.04800 0.00028 -0.00003 -0.00060 -0.00063 2.04737 R15 2.04832 0.00031 -0.00003 -0.00049 -0.00052 2.04780 R16 2.58057 -0.00534 0.00235 -0.02099 -0.01864 2.56193 R17 2.59452 -0.00307 0.00151 -0.01588 -0.01436 2.58015 R18 1.82149 -0.00145 0.00004 -0.00090 -0.00086 1.82063 R19 1.81710 -0.00178 -0.00001 -0.00180 -0.00182 1.81528 A1 1.94097 0.00000 -0.00007 -0.00093 -0.00100 1.93997 A2 1.93699 0.00003 0.00006 0.00050 0.00056 1.93755 A3 1.93378 -0.00023 0.00005 -0.00122 -0.00117 1.93261 A4 1.88950 0.00006 0.00012 0.00214 0.00225 1.89175 A5 1.88384 0.00012 -0.00002 0.00076 0.00073 1.88457 A6 1.87645 0.00003 -0.00014 -0.00117 -0.00131 1.87515 A7 2.10160 0.00006 0.00002 0.00043 0.00046 2.10207 A8 2.11763 -0.00017 0.00001 -0.00067 -0.00065 2.11698 A9 2.06394 0.00011 -0.00003 0.00023 0.00018 2.06412 A10 2.10740 -0.00002 -0.00003 -0.00045 -0.00048 2.10692 A11 2.08313 0.00011 -0.00001 0.00050 0.00049 2.08362 A12 2.09266 -0.00009 0.00004 -0.00005 -0.00002 2.09264 A13 2.11689 -0.00002 0.00010 0.00119 0.00135 2.11824 A14 2.07287 -0.00015 -0.00006 -0.00183 -0.00193 2.07094 A15 2.09306 0.00017 -0.00003 0.00064 0.00057 2.09363 A16 2.05315 0.00012 -0.00011 -0.00149 -0.00171 2.05144 A17 2.12545 0.00006 0.00025 0.00267 0.00265 2.12811 A18 2.10348 -0.00015 -0.00002 0.00038 0.00009 2.10357 A19 2.11389 0.00007 0.00005 0.00122 0.00134 2.11523 A20 2.08244 -0.00035 -0.00004 -0.00270 -0.00277 2.07967 A21 2.08682 0.00028 -0.00001 0.00149 0.00145 2.08827 A22 2.11085 -0.00025 0.00002 -0.00072 -0.00069 2.11017 A23 2.08247 0.00017 -0.00006 -0.00001 -0.00008 2.08239 A24 2.08984 0.00008 0.00003 0.00074 0.00077 2.09061 A25 2.09691 -0.00292 -0.00047 -0.01403 -0.01562 2.08129 A26 2.12681 0.00306 0.00000 0.01361 0.01247 2.13928 A27 2.05934 -0.00014 0.00065 0.00165 0.00117 2.06051 A28 1.95171 -0.00021 0.00088 0.00653 0.00741 1.95913 A29 1.97626 0.00004 0.00093 0.01144 0.01237 1.98863 D1 -2.96211 -0.00005 -0.00034 -0.00228 -0.00263 -2.96473 D2 0.18342 -0.00001 -0.00003 0.00058 0.00055 0.18397 D3 -0.85754 0.00005 -0.00020 0.00013 -0.00007 -0.85760 D4 2.28799 0.00009 0.00011 0.00299 0.00311 2.29110 D5 1.22582 -0.00005 -0.00030 -0.00180 -0.00211 1.22371 D6 -1.91184 0.00000 0.00001 0.00105 0.00107 -1.91077 D7 -3.11984 -0.00001 0.00043 0.00228 0.00271 -3.11714 D8 0.02155 0.00007 0.00042 0.00539 0.00582 0.02736 D9 0.01793 -0.00005 0.00012 -0.00049 -0.00038 0.01756 D10 -3.12386 0.00003 0.00012 0.00261 0.00274 -3.12113 D11 3.13499 -0.00004 -0.00028 -0.00317 -0.00345 3.13155 D12 -0.01405 0.00002 -0.00031 -0.00144 -0.00175 -0.01579 D13 -0.00275 0.00000 0.00003 -0.00037 -0.00034 -0.00309 D14 3.13140 0.00006 0.00000 0.00136 0.00136 3.13276 D15 -0.01548 0.00005 -0.00010 0.00221 0.00211 -0.01338 D16 -3.12792 0.00005 -0.00005 0.00228 0.00224 -3.12568 D17 3.12631 -0.00003 -0.00010 -0.00092 -0.00102 3.12529 D18 0.01387 -0.00003 -0.00005 -0.00084 -0.00089 0.01299 D19 -0.00251 0.00001 -0.00007 -0.00294 -0.00300 -0.00551 D20 3.08886 0.00059 0.00177 0.03267 0.03445 3.12331 D21 3.10959 0.00001 -0.00012 -0.00306 -0.00317 3.10642 D22 -0.08222 0.00058 0.00171 0.03255 0.03428 -0.04795 D23 0.01776 -0.00006 0.00022 0.00210 0.00230 0.02006 D24 -3.11613 -0.00013 0.00027 -0.00051 -0.00025 -3.11639 D25 -3.07427 -0.00063 -0.00161 -0.03311 -0.03468 -3.10895 D26 0.07502 -0.00071 -0.00155 -0.03572 -0.03723 0.03779 D27 2.68757 0.00054 0.00634 0.15600 0.16237 2.84994 D28 -0.47144 0.00077 0.00987 0.24113 0.25091 -0.22052 D29 -0.50567 0.00114 0.00822 0.19257 0.20087 -0.30480 D30 2.61851 0.00138 0.01175 0.27770 0.28942 2.90792 D31 -0.01537 0.00006 -0.00020 -0.00048 -0.00067 -0.01605 D32 3.13370 -0.00001 -0.00017 -0.00220 -0.00238 3.13132 D33 3.11851 0.00013 -0.00026 0.00211 0.00187 3.12038 D34 -0.01561 0.00006 -0.00023 0.00039 0.00017 -0.01544 D35 3.07694 0.00014 0.00026 0.03516 0.03507 3.11201 D36 -0.04790 -0.00012 -0.00311 -0.04685 -0.04960 -0.09750 D37 -0.17415 0.00123 -0.00781 0.12336 0.11516 -0.05898 D38 2.95039 0.00143 -0.00442 0.20658 0.20255 -3.13025 Item Value Threshold Converged? Maximum Force 0.005336 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.752894 0.001800 NO RMS Displacement 0.133560 0.001200 NO Predicted change in Energy=-1.064660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038665 0.036608 -0.052382 2 6 0 -0.007315 0.009177 1.451508 3 6 0 1.203194 -0.141113 2.131273 4 6 0 1.235634 -0.196170 3.517410 5 6 0 0.065233 -0.087691 4.278853 6 6 0 -1.138963 0.085198 3.591505 7 6 0 -1.176028 0.123471 2.202168 8 1 0 -2.123922 0.249067 1.692250 9 1 0 -2.057436 0.195766 4.155405 10 5 0 0.083538 -0.172011 5.840027 11 8 0 -0.989816 0.270696 6.539945 12 1 0 -0.882192 0.147659 7.489413 13 8 0 1.174278 -0.601200 6.540228 14 1 0 1.903207 -0.892262 5.986413 15 1 0 2.196511 -0.298540 4.011974 16 1 0 2.125370 -0.212430 1.565918 17 1 0 -1.018988 0.335234 -0.419455 18 1 0 0.702653 0.732294 -0.446242 19 1 0 0.188252 -0.949443 -0.461583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504467 0.000000 3 C 2.518362 1.396424 0.000000 4 C 3.797557 2.419720 1.387610 0.000000 5 C 4.334263 2.829934 2.431030 1.400500 0.000000 6 C 3.806695 2.421981 2.769330 2.392357 1.397293 7 C 2.526685 1.393716 2.394938 2.765529 2.428567 8 H 2.727119 2.143718 3.378562 3.849164 3.405337 9 H 4.669715 3.398363 3.852571 3.377124 2.145067 10 B 5.897367 4.393197 3.874202 2.592771 1.563557 11 O 6.664702 5.189016 4.941180 3.782368 2.520735 12 H 7.589634 6.102531 5.756899 4.514445 3.355697 13 O 6.733538 5.259638 4.432990 3.050449 2.570504 14 H 6.410983 5.002804 3.989529 2.650692 2.634624 15 H 4.650519 3.392275 2.132721 1.085521 2.158246 16 H 2.713662 2.147218 1.084030 2.144811 3.408773 17 H 1.088556 2.151813 3.416315 4.567781 4.840299 18 H 1.090255 2.151374 2.767122 4.105686 4.837892 19 H 1.091437 2.148748 2.899381 4.182920 4.819698 6 7 8 9 10 6 C 0.000000 7 C 1.390357 0.000000 8 H 2.145732 1.083649 0.000000 9 H 1.083421 2.144118 2.464629 0.000000 10 B 2.572259 3.861066 4.717440 2.748996 0.000000 11 O 2.958032 4.344267 4.978635 2.613706 1.355714 12 H 3.906856 5.295458 5.929526 3.535409 1.937859 13 O 3.810144 4.986767 5.924860 4.094693 1.365357 14 H 3.993221 4.983363 5.996685 4.497009 1.962495 15 H 3.383701 3.850651 4.934282 4.284971 2.796863 16 H 3.853239 3.378886 4.276145 4.936388 4.736952 17 H 4.020536 2.634846 2.384869 4.693311 6.376047 18 H 4.484828 3.303663 3.577175 5.392690 6.381085 19 H 4.388565 3.179305 3.379582 5.260342 6.350249 11 12 13 14 15 11 O 0.000000 12 H 0.963437 0.000000 13 O 2.333132 2.385543 0.000000 14 H 3.166773 3.331501 0.960607 0.000000 15 H 4.106987 4.665842 2.743834 2.082532 0.000000 16 H 5.888865 6.653035 5.079318 4.477979 2.448605 17 H 6.959760 7.912274 7.356936 7.147105 5.511685 18 H 7.203077 8.113455 7.128211 6.742370 4.813514 19 H 7.204025 8.097396 7.079469 6.672405 4.946665 16 17 18 19 16 H 0.000000 17 H 3.758806 0.000000 18 H 2.639207 1.767038 0.000000 19 H 2.899375 1.763406 1.758717 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668100 -0.004523 0.020944 2 6 0 2.163849 -0.012111 -0.003390 3 6 0 1.452150 1.183574 -0.120947 4 6 0 0.064555 1.186038 -0.114944 5 6 0 -0.666069 -0.003942 -0.007544 6 6 0 0.053858 -1.197769 0.086843 7 6 0 1.444164 -1.201294 0.098300 8 1 0 1.979386 -2.139822 0.181941 9 1 0 -0.484995 -2.135742 0.147226 10 5 0 -2.229257 -0.014534 0.024739 11 8 0 -2.888868 -1.174897 -0.212811 12 1 0 -3.844251 -1.072433 -0.142415 13 8 0 -2.968464 1.119361 0.203783 14 1 0 -2.441753 1.907738 0.358063 15 1 0 -0.454803 2.133056 -0.223487 16 1 0 1.993749 2.117323 -0.220459 17 1 0 4.067402 -1.013754 -0.062515 18 1 0 4.069337 0.592933 -0.798026 19 1 0 4.037240 0.427832 0.952630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6393219 0.7382946 0.6194998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1041513360 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.28D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000887 0.000376 -0.002069 Ang= 0.26 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.545536672 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007681 0.000030153 0.000690280 2 6 0.000234569 -0.000306159 0.002190445 3 6 -0.001387210 0.000071272 0.001559099 4 6 -0.003821482 0.000808977 -0.000886938 5 6 -0.001099963 -0.002247559 -0.002648071 6 6 0.001843392 0.000314420 -0.001731032 7 6 0.002065023 0.000096507 0.001441027 8 1 -0.000419083 0.000176567 -0.000224852 9 1 -0.000227479 -0.000561493 0.000567021 10 5 0.006161563 0.007044346 -0.003484801 11 8 -0.005390648 -0.002674967 0.002820019 12 1 0.000193744 0.000774302 -0.001134671 13 8 0.002080277 -0.002655726 0.001688847 14 1 -0.001521493 -0.000519190 0.001162639 15 1 0.000970481 -0.000310217 -0.000972685 16 1 0.000357827 -0.000167110 -0.000300185 17 1 -0.000476735 0.000276966 -0.000349851 18 1 0.000371944 0.000443674 -0.000229592 19 1 0.000072954 -0.000594764 -0.000156700 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044346 RMS 0.001965995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004371496 RMS 0.001185100 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.66D-04 DEPred=-1.06D-03 R= 4.38D-01 Trust test= 4.38D-01 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00511 0.00598 0.00618 0.01862 Eigenvalues --- 0.01962 0.02428 0.02787 0.02824 0.02835 Eigenvalues --- 0.02843 0.02856 0.02862 0.02889 0.07110 Eigenvalues --- 0.07202 0.14783 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16017 0.16133 Eigenvalues --- 0.21993 0.22835 0.23327 0.23902 0.24985 Eigenvalues --- 0.25000 0.25449 0.25921 0.29495 0.31226 Eigenvalues --- 0.32183 0.32194 0.32206 0.33250 0.33325 Eigenvalues --- 0.33357 0.33386 0.46037 0.50307 0.50896 Eigenvalues --- 0.56231 0.56573 0.56838 0.59278 0.59868 Eigenvalues --- 0.60657 RFO step: Lambda=-1.57828914D-03 EMin= 1.50636644D-03 Quartic linear search produced a step of -0.30309. Iteration 1 RMS(Cart)= 0.07948741 RMS(Int)= 0.01210907 Iteration 2 RMS(Cart)= 0.02347043 RMS(Int)= 0.00117889 Iteration 3 RMS(Cart)= 0.00055389 RMS(Int)= 0.00112586 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00112586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84303 0.00005 0.00041 -0.00020 0.00021 2.84324 R2 2.05707 0.00062 0.00017 0.00360 0.00377 2.06084 R3 2.06028 0.00062 0.00007 0.00385 0.00392 2.06420 R4 2.06252 0.00061 0.00014 0.00341 0.00354 2.06606 R5 2.63886 -0.00214 -0.00114 -0.00267 -0.00382 2.63504 R6 2.63374 -0.00193 -0.00095 -0.00280 -0.00376 2.62998 R7 2.62220 -0.00238 -0.00035 -0.00552 -0.00587 2.61633 R8 2.04852 0.00047 0.00026 0.00247 0.00273 2.05125 R9 2.64656 -0.00199 -0.00100 -0.00414 -0.00512 2.64144 R10 2.05134 0.00045 0.00018 0.00242 0.00260 2.05394 R11 2.64050 -0.00195 -0.00109 -0.00313 -0.00421 2.63629 R12 2.95469 0.00096 0.00169 -0.00546 -0.00378 2.95092 R13 2.62739 -0.00226 -0.00054 -0.00506 -0.00560 2.62179 R14 2.04737 0.00043 0.00019 0.00280 0.00300 2.05037 R15 2.04780 0.00049 0.00016 0.00294 0.00310 2.05090 R16 2.56193 0.00437 0.00565 0.01631 0.02196 2.58389 R17 2.58015 0.00290 0.00435 0.01561 0.01996 2.60011 R18 1.82063 -0.00120 0.00026 -0.00521 -0.00494 1.81569 R19 1.81528 -0.00167 0.00055 -0.00660 -0.00605 1.80923 A1 1.93997 0.00023 0.00030 0.00134 0.00164 1.94162 A2 1.93755 -0.00003 -0.00017 0.00046 0.00029 1.93783 A3 1.93261 -0.00013 0.00036 -0.00248 -0.00213 1.93048 A4 1.89175 -0.00014 -0.00068 0.00054 -0.00015 1.89160 A5 1.88457 -0.00001 -0.00022 0.00077 0.00055 1.88512 A6 1.87515 0.00008 0.00040 -0.00062 -0.00023 1.87492 A7 2.10207 -0.00009 -0.00014 0.00009 -0.00005 2.10202 A8 2.11698 0.00010 0.00020 -0.00075 -0.00055 2.11643 A9 2.06412 -0.00001 -0.00005 0.00065 0.00059 2.06470 A10 2.10692 -0.00006 0.00014 -0.00034 -0.00019 2.10673 A11 2.08362 -0.00002 -0.00015 0.00086 0.00071 2.08433 A12 2.09264 0.00009 0.00001 -0.00053 -0.00053 2.09211 A13 2.11824 0.00036 -0.00041 0.00037 -0.00002 2.11822 A14 2.07094 -0.00153 0.00058 -0.00564 -0.00508 2.06587 A15 2.09363 0.00117 -0.00017 0.00536 0.00517 2.09880 A16 2.05144 -0.00047 0.00052 -0.00021 0.00025 2.05169 A17 2.12811 0.00218 -0.00080 0.00606 0.00513 2.13323 A18 2.10357 -0.00171 -0.00003 -0.00535 -0.00550 2.09807 A19 2.11523 0.00030 -0.00041 0.00090 0.00052 2.11575 A20 2.07967 -0.00057 0.00084 -0.00437 -0.00354 2.07613 A21 2.08827 0.00027 -0.00044 0.00348 0.00303 2.09130 A22 2.11017 -0.00012 0.00021 -0.00129 -0.00108 2.10909 A23 2.08239 0.00006 0.00002 0.00106 0.00108 2.08348 A24 2.09061 0.00006 -0.00023 0.00024 0.00001 2.09062 A25 2.08129 -0.00245 0.00473 -0.02024 -0.02125 2.06004 A26 2.13928 0.00367 -0.00378 0.02447 0.01475 2.15403 A27 2.06051 -0.00103 -0.00035 0.00670 0.00048 2.06098 A28 1.95913 -0.00006 -0.00225 0.00251 0.00026 1.95939 A29 1.98863 0.00044 -0.00375 0.00474 0.00099 1.98962 D1 -2.96473 0.00008 0.00080 0.00143 0.00222 -2.96251 D2 0.18397 0.00006 -0.00017 0.00356 0.00339 0.18736 D3 -0.85760 0.00003 0.00002 0.00332 0.00334 -0.85426 D4 2.29110 0.00002 -0.00094 0.00546 0.00452 2.29562 D5 1.22371 0.00003 0.00064 0.00122 0.00186 1.22557 D6 -1.91077 0.00001 -0.00032 0.00335 0.00303 -1.90774 D7 -3.11714 -0.00016 -0.00082 -0.00140 -0.00222 -3.11936 D8 0.02736 -0.00009 -0.00176 0.00368 0.00192 0.02929 D9 0.01756 -0.00014 0.00011 -0.00347 -0.00337 0.01419 D10 -3.12113 -0.00008 -0.00083 0.00160 0.00078 -3.12034 D11 3.13155 -0.00004 0.00104 -0.00367 -0.00264 3.12891 D12 -0.01579 0.00004 0.00053 -0.00020 0.00034 -0.01545 D13 -0.00309 -0.00006 0.00010 -0.00158 -0.00149 -0.00457 D14 3.13276 0.00003 -0.00041 0.00190 0.00149 3.13425 D15 -0.01338 0.00017 -0.00064 0.00674 0.00612 -0.00726 D16 -3.12568 0.00003 -0.00068 0.00342 0.00278 -3.12290 D17 3.12529 0.00011 0.00031 0.00165 0.00195 3.12724 D18 0.01299 -0.00003 0.00027 -0.00168 -0.00138 0.01160 D19 -0.00551 -0.00001 0.00091 -0.00469 -0.00379 -0.00930 D20 3.12331 0.00024 -0.01044 0.04019 0.02984 -3.13003 D21 3.10642 0.00009 0.00096 -0.00151 -0.00056 3.10586 D22 -0.04795 0.00034 -0.01039 0.04338 0.03307 -0.01488 D23 0.02006 -0.00018 -0.00070 -0.00038 -0.00108 0.01898 D24 -3.11639 -0.00019 0.00008 -0.00408 -0.00402 -3.12041 D25 -3.10895 -0.00046 0.01051 -0.04469 -0.03409 3.14015 D26 0.03779 -0.00047 0.01128 -0.04838 -0.03703 0.00077 D27 2.84994 0.00187 -0.04921 0.30936 0.25988 3.10982 D28 -0.22052 -0.00150 -0.07605 0.12500 0.04924 -0.17128 D29 -0.30480 0.00213 -0.06088 0.35560 0.29443 -0.01037 D30 2.90792 -0.00124 -0.08772 0.17124 0.08379 2.99171 D31 -0.01605 0.00022 0.00020 0.00353 0.00375 -0.01230 D32 3.13132 0.00014 0.00072 0.00004 0.00075 3.13208 D33 3.12038 0.00023 -0.00057 0.00722 0.00669 3.12707 D34 -0.01544 0.00014 -0.00005 0.00373 0.00370 -0.01174 D35 3.11201 -0.00112 -0.01063 -0.05338 -0.06269 3.04932 D36 -0.09750 0.00230 0.01503 0.12345 0.13717 0.03967 D37 -0.05898 0.00077 -0.03490 0.22790 0.19410 0.13512 D38 -3.13025 -0.00251 -0.06139 0.04669 -0.01580 3.13713 Item Value Threshold Converged? Maximum Force 0.004371 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.497429 0.001800 NO RMS Displacement 0.099621 0.001200 NO Predicted change in Energy=-1.228916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050560 0.030276 -0.050126 2 6 0 -0.008833 0.006697 1.453691 3 6 0 1.197390 -0.194072 2.123820 4 6 0 1.238175 -0.242943 3.506859 5 6 0 0.080980 -0.085216 4.274866 6 6 0 -1.118296 0.135161 3.597087 7 6 0 -1.164526 0.173355 2.210990 8 1 0 -2.111824 0.337636 1.707516 9 1 0 -2.027219 0.280551 4.171508 10 5 0 0.106146 -0.121639 5.835797 11 8 0 -1.070596 0.079924 6.502320 12 1 0 -0.976766 -0.039877 7.451013 13 8 0 1.208254 -0.500439 6.567251 14 1 0 1.998538 -0.629034 6.042334 15 1 0 2.201373 -0.383584 3.990411 16 1 0 2.112996 -0.306285 1.551694 17 1 0 -1.020073 0.373045 -0.413246 18 1 0 0.721123 0.689878 -0.453377 19 1 0 0.128265 -0.969122 -0.455779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504580 0.000000 3 C 2.516695 1.394402 0.000000 4 C 3.793104 2.415130 1.384503 0.000000 5 C 4.328533 2.824101 2.425947 1.397789 0.000000 6 C 3.801739 2.416931 2.764292 2.388318 1.395067 7 C 2.524686 1.391727 2.391913 2.761441 2.424402 8 H 2.726276 2.143949 3.377414 3.846714 3.402717 9 H 4.668191 3.396381 3.849207 3.373219 2.142188 10 B 5.889968 4.385492 3.869733 2.592326 1.561559 11 O 6.631552 5.159589 4.938633 3.795715 2.512956 12 H 7.558431 6.075108 5.755842 4.528085 3.347954 13 O 6.756919 5.280813 4.453993 3.071351 2.588086 14 H 6.461545 5.048697 4.023155 2.675042 2.663965 15 H 4.644181 3.387075 2.127923 1.086900 2.160094 16 H 2.712947 2.147026 1.085474 2.142894 3.404941 17 H 1.090551 2.154593 3.416939 4.565781 4.837429 18 H 1.092329 2.153249 2.765890 4.101338 4.833926 19 H 1.093311 2.148743 2.897942 4.178725 4.812747 6 7 8 9 10 6 C 0.000000 7 C 1.387393 0.000000 8 H 2.144429 1.085288 0.000000 9 H 1.085007 2.144611 2.466105 0.000000 10 B 2.564571 3.852382 4.708825 2.735482 0.000000 11 O 2.906150 4.293374 4.913321 2.527462 1.367334 12 H 3.860495 5.247720 5.866740 3.458509 1.946358 13 O 3.826055 5.006105 5.944941 4.100953 1.375920 14 H 4.034585 5.032692 6.051461 4.531451 1.970090 15 H 3.382898 3.847830 4.933096 4.284257 2.804290 16 H 3.849643 3.377407 4.276450 4.934489 4.734456 17 H 4.018582 2.635784 2.385540 4.694983 6.368957 18 H 4.483016 3.304743 3.580381 5.395414 6.371065 19 H 4.381675 3.176196 3.377197 5.255433 6.348437 11 12 13 14 15 11 O 0.000000 12 H 0.960820 0.000000 13 O 2.352487 2.401555 0.000000 14 H 3.183361 3.344236 0.957404 0.000000 15 H 4.150941 4.711101 2.764064 2.076482 0.000000 16 H 5.898568 6.664801 5.100202 4.503677 2.441541 17 H 6.921959 7.875211 7.379414 7.196575 5.508393 18 H 7.208608 8.117559 7.137463 6.750228 4.805279 19 H 7.138131 8.037535 7.121025 6.770455 4.940571 16 17 18 19 16 H 0.000000 17 H 3.760134 0.000000 18 H 2.636278 1.770243 0.000000 19 H 2.899735 1.766890 1.761752 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.664510 -0.013917 0.035775 2 6 0 2.160350 -0.012270 0.000240 3 6 0 1.456221 1.190323 -0.048010 4 6 0 0.071761 1.199199 -0.054433 5 6 0 -0.663570 0.010909 -0.021724 6 6 0 0.048805 -1.188237 0.006243 7 6 0 1.436028 -1.200413 0.024263 8 1 0 1.966483 -2.146737 0.054892 9 1 0 -0.499147 -2.124697 0.011792 10 5 0 -2.224914 -0.003016 -0.043522 11 8 0 -2.856731 -1.215615 -0.046818 12 1 0 -3.811205 -1.128973 0.021359 13 8 0 -2.994871 1.128203 0.100240 14 1 0 -2.493077 1.943570 0.098422 15 1 0 -0.438231 2.157381 -0.110542 16 1 0 2.003015 2.127187 -0.087458 17 1 0 4.062149 -1.018934 -0.109569 18 1 0 4.075661 0.634843 -0.740916 19 1 0 4.027114 0.357169 0.998138 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6223026 0.7418632 0.6186332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1266442492 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.06D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000633 0.000294 -0.000844 Ang= -0.13 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.545273863 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146721 0.000119738 -0.000511383 2 6 0.000028782 -0.000154880 -0.000223049 3 6 0.001060571 -0.000329281 -0.000813061 4 6 -0.000717981 0.001001219 0.000474460 5 6 0.002695050 0.005811138 -0.000228096 6 6 -0.001339038 -0.000110269 0.000650368 7 6 -0.000598435 -0.000174270 -0.000251090 8 1 0.000635531 0.000068043 0.000177906 9 1 0.000743193 -0.000466316 -0.000326330 10 5 -0.002638200 -0.014042609 0.003892012 11 8 0.005410345 0.002524455 -0.002235439 12 1 0.000475913 0.000159682 0.001428887 13 8 -0.006572536 0.007526743 -0.000731746 14 1 0.001319112 -0.001094383 -0.000856436 15 1 -0.000065023 -0.000540428 -0.000981140 16 1 -0.000582076 -0.000256176 0.000011218 17 1 0.000676634 -0.000196028 0.000144206 18 1 -0.000506053 -0.000433885 0.000252756 19 1 -0.000172511 0.000587506 0.000125958 ------------------------------------------------------------------- Cartesian Forces: Max 0.014042609 RMS 0.002709518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006826546 RMS 0.001385284 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.63D-04 DEPred=-1.23D-03 R=-2.14D-01 Trust test=-2.14D-01 RLast= 4.81D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56099. Iteration 1 RMS(Cart)= 0.05586755 RMS(Int)= 0.00207047 Iteration 2 RMS(Cart)= 0.00292825 RMS(Int)= 0.00029021 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00029018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84324 -0.00001 -0.00012 0.00000 -0.00012 2.84312 R2 2.06084 -0.00071 -0.00212 0.00000 -0.00212 2.05873 R3 2.06420 -0.00071 -0.00220 0.00000 -0.00220 2.06200 R4 2.06606 -0.00061 -0.00199 0.00000 -0.00199 2.06407 R5 2.63504 -0.00026 0.00214 0.00000 0.00215 2.63719 R6 2.62998 0.00018 0.00211 0.00000 0.00211 2.63210 R7 2.61633 0.00061 0.00329 0.00000 0.00329 2.61963 R8 2.05125 -0.00047 -0.00153 0.00000 -0.00153 2.04972 R9 2.64144 0.00058 0.00287 0.00000 0.00287 2.64431 R10 2.05394 -0.00042 -0.00146 0.00000 -0.00146 2.05248 R11 2.63629 0.00044 0.00236 0.00000 0.00235 2.63865 R12 2.95092 0.00158 0.00212 0.00000 0.00212 2.95304 R13 2.62179 0.00043 0.00314 0.00000 0.00314 2.62494 R14 2.05037 -0.00086 -0.00168 0.00000 -0.00168 2.04868 R15 2.05090 -0.00063 -0.00174 0.00000 -0.00174 2.04916 R16 2.58389 -0.00506 -0.01232 0.00000 -0.01232 2.57157 R17 2.60011 -0.00683 -0.01120 0.00000 -0.01120 2.58891 R18 1.81569 0.00144 0.00277 0.00000 0.00277 1.81846 R19 1.80923 0.00170 0.00340 0.00000 0.00340 1.81263 A1 1.94162 0.00011 -0.00092 0.00000 -0.00092 1.94070 A2 1.93783 -0.00004 -0.00016 0.00000 -0.00016 1.93767 A3 1.93048 0.00015 0.00119 0.00000 0.00119 1.93168 A4 1.89160 -0.00007 0.00008 0.00000 0.00008 1.89169 A5 1.88512 -0.00011 -0.00031 0.00000 -0.00031 1.88481 A6 1.87492 -0.00004 0.00013 0.00000 0.00013 1.87505 A7 2.10202 -0.00021 0.00003 0.00000 0.00002 2.10204 A8 2.11643 0.00027 0.00031 0.00000 0.00030 2.11674 A9 2.06470 -0.00006 -0.00033 0.00000 -0.00032 2.06438 A10 2.10673 -0.00013 0.00011 0.00000 0.00011 2.10684 A11 2.08433 -0.00021 -0.00040 0.00000 -0.00039 2.08393 A12 2.09211 0.00033 0.00030 0.00000 0.00030 2.09241 A13 2.11822 0.00049 0.00001 0.00000 0.00000 2.11822 A14 2.06587 -0.00113 0.00285 0.00000 0.00285 2.06872 A15 2.09880 0.00065 -0.00290 0.00000 -0.00289 2.09591 A16 2.05169 -0.00068 -0.00014 0.00000 -0.00012 2.05157 A17 2.13323 0.00211 -0.00288 0.00000 -0.00283 2.13041 A18 2.09807 -0.00143 0.00308 0.00000 0.00313 2.10121 A19 2.11575 0.00015 -0.00029 0.00000 -0.00030 2.11545 A20 2.07613 -0.00023 0.00199 0.00000 0.00199 2.07812 A21 2.09130 0.00009 -0.00170 0.00000 -0.00169 2.08961 A22 2.10909 0.00023 0.00061 0.00000 0.00061 2.10969 A23 2.08348 -0.00025 -0.00061 0.00000 -0.00061 2.08287 A24 2.09062 0.00002 0.00000 0.00000 0.00000 2.09062 A25 2.06004 0.00140 0.01192 0.00000 0.01344 2.07348 A26 2.15403 0.00256 -0.00827 0.00000 -0.00675 2.14728 A27 2.06098 -0.00336 -0.00027 0.00000 0.00125 2.06224 A28 1.95939 -0.00045 -0.00015 0.00000 -0.00015 1.95924 A29 1.98962 0.00041 -0.00056 0.00000 -0.00056 1.98907 D1 -2.96251 0.00004 -0.00125 0.00000 -0.00125 -2.96376 D2 0.18736 0.00007 -0.00190 0.00000 -0.00190 0.18546 D3 -0.85426 0.00000 -0.00188 0.00000 -0.00188 -0.85614 D4 2.29562 0.00002 -0.00253 0.00000 -0.00253 2.29308 D5 1.22557 0.00001 -0.00104 0.00000 -0.00104 1.22453 D6 -1.90774 0.00004 -0.00170 0.00000 -0.00170 -1.90944 D7 -3.11936 -0.00018 0.00125 0.00000 0.00125 -3.11811 D8 0.02929 -0.00026 -0.00108 0.00000 -0.00108 0.02821 D9 0.01419 -0.00020 0.00189 0.00000 0.00189 0.01608 D10 -3.12034 -0.00028 -0.00044 0.00000 -0.00044 -3.12079 D11 3.12891 -0.00003 0.00148 0.00000 0.00148 3.13039 D12 -0.01545 0.00003 -0.00019 0.00000 -0.00020 -0.01565 D13 -0.00457 0.00000 0.00083 0.00000 0.00084 -0.00374 D14 3.13425 0.00006 -0.00084 0.00000 -0.00084 3.13341 D15 -0.00726 0.00020 -0.00343 0.00000 -0.00344 -0.01070 D16 -3.12290 -0.00031 -0.00156 0.00000 -0.00157 -3.12447 D17 3.12724 0.00028 -0.00110 0.00000 -0.00110 3.12615 D18 0.01160 -0.00023 0.00078 0.00000 0.00077 0.01237 D19 -0.00930 -0.00001 0.00213 0.00000 0.00213 -0.00717 D20 -3.13003 -0.00054 -0.01674 0.00000 -0.01677 3.13639 D21 3.10586 0.00049 0.00032 0.00000 0.00032 3.10618 D22 -0.01488 -0.00004 -0.01855 0.00000 -0.01857 -0.03345 D23 0.01898 -0.00019 0.00061 0.00000 0.00061 0.01959 D24 -3.12041 -0.00031 0.00226 0.00000 0.00226 -3.11815 D25 3.14015 0.00037 0.01912 0.00000 0.01910 -3.12394 D26 0.00077 0.00025 0.02077 0.00000 0.02075 0.02152 D27 3.10982 -0.00211 -0.14579 0.00000 -0.14576 2.96406 D28 -0.17128 0.00268 -0.02762 0.00000 -0.02765 -0.19893 D29 -0.01037 -0.00266 -0.16517 0.00000 -0.16514 -0.17551 D30 2.99171 0.00212 -0.04701 0.00000 -0.04703 2.94468 D31 -0.01230 0.00019 -0.00210 0.00000 -0.00211 -0.01440 D32 3.13208 0.00013 -0.00042 0.00000 -0.00042 3.13165 D33 3.12707 0.00031 -0.00375 0.00000 -0.00376 3.12331 D34 -0.01174 0.00025 -0.00207 0.00000 -0.00208 -0.01382 D35 3.04932 0.00283 0.03517 0.00000 0.03491 3.08423 D36 0.03967 -0.00216 -0.07695 0.00000 -0.07669 -0.03702 D37 0.13512 -0.00326 -0.10889 0.00000 -0.10917 0.02595 D38 3.13713 0.00188 0.00887 0.00000 0.00915 -3.13691 Item Value Threshold Converged? Maximum Force 0.006827 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.283872 0.001800 NO RMS Displacement 0.056060 0.001200 NO Predicted change in Energy=-4.196686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044423 0.034291 -0.051579 2 6 0 -0.007912 0.008171 1.452267 3 6 0 1.201295 -0.164419 2.127220 4 6 0 1.237937 -0.217115 3.511979 5 6 0 0.073388 -0.087242 4.276844 6 6 0 -1.129203 0.106639 3.594294 7 6 0 -1.170891 0.145224 2.206400 8 1 0 -2.118952 0.287876 1.699759 9 1 0 -2.043421 0.232317 4.163258 10 5 0 0.094900 -0.150955 5.838076 11 8 0 -1.030253 0.189325 6.523683 12 1 0 -0.929209 0.068319 7.472970 13 8 0 1.189780 -0.558183 6.553820 14 1 0 1.949517 -0.779252 6.011607 15 1 0 2.200253 -0.336329 4.001272 16 1 0 2.120575 -0.253483 1.558461 17 1 0 -1.020430 0.352388 -0.416388 18 1 0 0.710225 0.714497 -0.449662 19 1 0 0.161368 -0.957756 -0.459653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504517 0.000000 3 C 2.517631 1.395539 0.000000 4 C 3.795603 2.417707 1.386246 0.000000 5 C 4.331732 2.827357 2.428788 1.399307 0.000000 6 C 3.804520 2.419765 2.767127 2.390595 1.396313 7 C 2.525808 1.392845 2.393619 2.763744 2.426728 8 H 2.726749 2.143823 3.378066 3.848099 3.404179 9 H 4.669053 3.397500 3.851107 3.375421 2.143805 10 B 5.894215 4.389899 3.872304 2.592612 1.562680 11 O 6.650562 5.176606 4.943058 3.792129 2.518491 12 H 7.576467 6.091081 5.759362 4.524096 3.353300 13 O 6.745782 5.270774 4.444093 3.061281 2.579290 14 H 6.434274 5.023858 4.003289 2.659038 2.647290 15 H 4.647745 3.390000 2.130620 1.086126 2.159060 16 H 2.713348 2.147137 1.084664 2.143970 3.407083 17 H 1.089432 2.153033 3.416591 4.566906 4.839022 18 H 1.091166 2.152197 2.766580 4.103777 4.836135 19 H 1.092260 2.148746 2.898749 4.181078 4.816632 6 7 8 9 10 6 C 0.000000 7 C 1.389056 0.000000 8 H 2.145160 1.084368 0.000000 9 H 1.084117 2.144338 2.465282 0.000000 10 B 2.568919 3.857334 4.713744 2.743052 0.000000 11 O 2.932226 4.319798 4.946233 2.569040 1.360815 12 H 3.884018 5.272674 5.898615 3.496078 1.941587 13 O 3.818176 4.996760 5.935101 4.097959 1.369994 14 H 4.013318 5.007116 6.023557 4.514779 1.965826 15 H 3.383360 3.849425 4.933774 4.284667 2.800129 16 H 3.851669 3.378245 4.276286 4.935568 4.735924 17 H 4.019675 2.635255 2.385160 4.694047 6.373040 18 H 4.484034 3.304138 3.578583 5.393894 6.376777 19 H 4.385544 3.177942 3.378538 5.258200 6.349546 11 12 13 14 15 11 O 0.000000 12 H 0.962288 0.000000 13 O 2.342696 2.393210 0.000000 14 H 3.174806 3.337817 0.959201 0.000000 15 H 4.132195 4.691477 2.754228 2.073764 0.000000 16 H 5.897222 6.662293 5.090465 4.487338 2.445514 17 H 6.941993 7.894997 7.368715 7.170796 5.510250 18 H 7.206428 8.116242 7.134315 6.746490 4.809910 19 H 7.176541 8.072713 7.099725 6.716141 4.943994 16 17 18 19 16 H 0.000000 17 H 3.759391 0.000000 18 H 2.637922 1.768445 0.000000 19 H 2.899530 1.764935 1.760050 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.666821 -0.010163 0.027533 2 6 0 2.162590 -0.012646 -0.001673 3 6 0 1.455189 1.187098 -0.089574 4 6 0 0.068957 1.193334 -0.088976 5 6 0 -0.664692 0.004161 -0.013569 6 6 0 0.050935 -1.193008 0.052411 7 6 0 1.439892 -1.201363 0.066729 8 1 0 1.972264 -2.144078 0.127740 9 1 0 -0.492681 -2.130253 0.089352 10 5 0 -2.227305 -0.007389 -0.004819 11 8 0 -2.874913 -1.196473 -0.140841 12 1 0 -3.830005 -1.101278 -0.072020 13 8 0 -2.981547 1.124600 0.158288 14 1 0 -2.464745 1.928101 0.244121 15 1 0 -0.445537 2.145980 -0.175192 16 1 0 1.999833 2.122196 -0.163400 17 1 0 4.064550 -1.018412 -0.082497 18 1 0 4.072831 0.609320 -0.773741 19 1 0 4.033544 0.395879 0.972877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6312519 0.7398998 0.6187453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.0840484991 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.17D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000175 -0.000299 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000519 -0.000125 0.000546 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.545963609 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065103 0.000086414 0.000171097 2 6 0.000142543 -0.000239049 0.001128640 3 6 -0.000257295 -0.000100123 0.000544616 4 6 -0.002562024 0.000933090 -0.000328170 5 6 0.000756295 0.001140786 -0.001419099 6 6 0.000415627 0.000135068 -0.000663397 7 6 0.000924593 -0.000059535 0.000719866 8 1 0.000036360 0.000138297 -0.000049318 9 1 0.000232216 -0.000509148 0.000224241 10 5 0.001759484 -0.001645385 0.000045246 11 8 -0.000258454 -0.001009614 0.000290745 12 1 0.000303585 0.000482361 -0.000041577 13 8 -0.001593486 0.002261196 0.000489450 14 1 -0.000460448 -0.001039673 0.000281661 15 1 0.000561725 -0.000390677 -0.001031188 16 1 -0.000044435 -0.000223375 -0.000176018 17 1 0.000041854 0.000080874 -0.000131788 18 1 -0.000016320 0.000045134 -0.000017243 19 1 -0.000046926 -0.000086641 -0.000037765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562024 RMS 0.000770154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136405 RMS 0.000698086 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00515 0.00618 0.00752 0.01862 Eigenvalues --- 0.01962 0.02739 0.02814 0.02830 0.02837 Eigenvalues --- 0.02843 0.02848 0.02861 0.04013 0.07105 Eigenvalues --- 0.07207 0.14839 0.15757 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16024 Eigenvalues --- 0.21996 0.22013 0.22998 0.23917 0.24923 Eigenvalues --- 0.25000 0.25113 0.25920 0.29674 0.31224 Eigenvalues --- 0.32193 0.32203 0.32226 0.33278 0.33321 Eigenvalues --- 0.33356 0.33387 0.48440 0.50311 0.50872 Eigenvalues --- 0.56225 0.56573 0.56838 0.59099 0.59648 Eigenvalues --- 0.60088 RFO step: Lambda=-5.40150571D-04 EMin= 2.38960875D-03 Quartic linear search produced a step of -0.00268. Iteration 1 RMS(Cart)= 0.03040935 RMS(Int)= 0.00157729 Iteration 2 RMS(Cart)= 0.00168031 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00001827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84312 0.00002 0.00000 -0.00007 -0.00007 2.84305 R2 2.05873 0.00003 0.00000 0.00075 0.00075 2.05948 R3 2.06200 0.00003 0.00000 0.00083 0.00083 2.06283 R4 2.06407 0.00008 0.00000 0.00091 0.00091 2.06498 R5 2.63719 -0.00132 0.00000 -0.00258 -0.00258 2.63461 R6 2.63210 -0.00099 0.00000 -0.00201 -0.00201 2.63009 R7 2.61963 -0.00110 0.00001 -0.00287 -0.00286 2.61677 R8 2.04972 0.00007 0.00000 0.00066 0.00065 2.05037 R9 2.64431 -0.00083 0.00001 -0.00195 -0.00194 2.64237 R10 2.05248 0.00008 0.00000 0.00066 0.00066 2.05314 R11 2.63865 -0.00096 0.00000 -0.00189 -0.00188 2.63677 R12 2.95304 0.00110 0.00000 0.00258 0.00258 2.95562 R13 2.62494 -0.00108 0.00001 -0.00264 -0.00264 2.62230 R14 2.04868 -0.00014 0.00000 0.00008 0.00008 2.04876 R15 2.04916 0.00001 0.00000 0.00057 0.00057 2.04973 R16 2.57157 -0.00003 -0.00003 -0.00026 -0.00028 2.57128 R17 2.58891 -0.00161 -0.00002 -0.00476 -0.00479 2.58413 R18 1.81846 -0.00007 0.00001 -0.00106 -0.00105 1.81741 R19 1.81263 -0.00029 0.00001 -0.00177 -0.00176 1.81086 A1 1.94070 0.00018 0.00000 0.00145 0.00144 1.94214 A2 1.93767 -0.00003 0.00000 -0.00026 -0.00026 1.93741 A3 1.93168 0.00000 0.00000 -0.00048 -0.00048 1.93120 A4 1.89169 -0.00012 0.00000 -0.00093 -0.00093 1.89075 A5 1.88481 -0.00006 0.00000 0.00005 0.00005 1.88486 A6 1.87505 0.00002 0.00000 0.00013 0.00013 1.87518 A7 2.10204 -0.00016 0.00000 -0.00063 -0.00062 2.10142 A8 2.11674 0.00019 0.00000 0.00063 0.00063 2.11737 A9 2.06438 -0.00003 0.00000 0.00000 -0.00001 2.06437 A10 2.10684 -0.00012 0.00000 -0.00069 -0.00070 2.10614 A11 2.08393 -0.00009 0.00000 -0.00043 -0.00043 2.08350 A12 2.09241 0.00021 0.00000 0.00112 0.00112 2.09353 A13 2.11822 0.00044 0.00000 0.00205 0.00203 2.12025 A14 2.06872 -0.00143 0.00001 -0.00990 -0.00991 2.05881 A15 2.09591 0.00100 -0.00001 0.00810 0.00808 2.10398 A16 2.05157 -0.00055 0.00000 -0.00230 -0.00230 2.04927 A17 2.13041 0.00234 -0.00001 0.01068 0.01068 2.14108 A18 2.10121 -0.00179 0.00001 -0.00839 -0.00839 2.09282 A19 2.11545 0.00023 0.00000 0.00130 0.00129 2.11674 A20 2.07812 -0.00048 0.00000 -0.00385 -0.00385 2.07428 A21 2.08961 0.00025 0.00000 0.00256 0.00256 2.09217 A22 2.10969 0.00004 0.00000 -0.00017 -0.00018 2.10951 A23 2.08287 -0.00008 0.00000 -0.00018 -0.00018 2.08269 A24 2.09062 0.00004 0.00000 0.00036 0.00036 2.09098 A25 2.07348 -0.00101 0.00002 -0.00918 -0.00917 2.06430 A26 2.14728 0.00314 -0.00002 0.01801 0.01797 2.16525 A27 2.06224 -0.00212 0.00000 -0.00862 -0.00865 2.05359 A28 1.95924 -0.00023 0.00000 -0.00178 -0.00178 1.95746 A29 1.98907 0.00040 0.00000 0.00265 0.00265 1.99171 D1 -2.96376 0.00006 0.00000 0.00596 0.00596 -2.95780 D2 0.18546 0.00006 0.00000 0.00591 0.00590 0.19136 D3 -0.85614 0.00001 0.00000 0.00558 0.00558 -0.85055 D4 2.29308 0.00001 -0.00001 0.00553 0.00552 2.29860 D5 1.22453 0.00002 0.00000 0.00527 0.00527 1.22979 D6 -1.90944 0.00002 0.00000 0.00521 0.00520 -1.90424 D7 -3.11811 -0.00017 0.00000 -0.00673 -0.00672 -3.12484 D8 0.02821 -0.00016 0.00000 -0.00540 -0.00539 0.02282 D9 0.01608 -0.00016 0.00000 -0.00667 -0.00666 0.00942 D10 -3.12079 -0.00016 0.00000 -0.00534 -0.00532 -3.12611 D11 3.13039 -0.00003 0.00000 -0.00131 -0.00130 3.12909 D12 -0.01565 0.00004 0.00000 0.00209 0.00209 -0.01355 D13 -0.00374 -0.00003 0.00000 -0.00136 -0.00136 -0.00510 D14 3.13341 0.00004 0.00000 0.00203 0.00203 3.13545 D15 -0.01070 0.00019 -0.00001 0.00806 0.00805 -0.00264 D16 -3.12447 -0.00011 0.00000 -0.00245 -0.00240 -3.12687 D17 3.12615 0.00019 0.00000 0.00672 0.00670 3.13285 D18 0.01237 -0.00011 0.00000 -0.00379 -0.00375 0.00863 D19 -0.00717 -0.00002 0.00000 -0.00121 -0.00122 -0.00839 D20 3.13639 -0.00011 -0.00004 0.00257 0.00254 3.13893 D21 3.10618 0.00024 0.00000 0.00917 0.00922 3.11539 D22 -0.03345 0.00016 -0.00004 0.01296 0.01298 -0.02047 D23 0.01959 -0.00017 0.00000 -0.00685 -0.00685 0.01274 D24 -3.11815 -0.00024 0.00000 -0.01001 -0.01000 -3.12815 D25 -3.12394 -0.00008 0.00004 -0.01055 -0.01048 -3.13441 D26 0.02152 -0.00015 0.00004 -0.01370 -0.01363 0.00788 D27 2.96406 0.00009 -0.00031 0.06415 0.06382 3.02788 D28 -0.19893 0.00032 -0.00006 0.07579 0.07576 -0.12317 D29 -0.17551 0.00000 -0.00035 0.06803 0.06766 -0.10785 D30 2.94468 0.00023 -0.00010 0.07968 0.07960 3.02428 D31 -0.01440 0.00020 0.00000 0.00824 0.00823 -0.00617 D32 3.13165 0.00013 0.00000 0.00483 0.00482 3.13648 D33 3.12331 0.00026 -0.00001 0.01140 0.01140 3.13471 D34 -0.01382 0.00019 0.00000 0.00799 0.00799 -0.00583 D35 3.08423 0.00060 0.00007 0.09579 0.09579 -3.10317 D36 -0.03702 0.00032 -0.00016 0.08438 0.08429 0.04728 D37 0.02595 -0.00104 -0.00023 -0.11462 -0.11487 -0.08892 D38 -3.13691 -0.00080 0.00002 -0.10305 -0.10301 3.04326 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.144806 0.001800 NO RMS Displacement 0.030972 0.001200 NO Predicted change in Energy=-2.871831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049538 0.044106 -0.052308 2 6 0 -0.008608 0.008236 1.451187 3 6 0 1.200250 -0.179733 2.119810 4 6 0 1.241613 -0.233434 3.502884 5 6 0 0.082835 -0.099134 4.273847 6 6 0 -1.120062 0.102023 3.595994 7 6 0 -1.166538 0.151321 2.209990 8 1 0 -2.115553 0.304166 1.707481 9 1 0 -2.031059 0.221797 4.171439 10 5 0 0.096811 -0.158801 5.836692 11 8 0 -1.057489 0.116148 6.502579 12 1 0 -0.941395 0.087239 7.456839 13 8 0 1.197640 -0.481556 6.580973 14 1 0 1.957383 -0.747818 6.061194 15 1 0 2.209067 -0.367541 3.978776 16 1 0 2.115918 -0.278790 1.546235 17 1 0 -1.021575 0.379305 -0.413571 18 1 0 0.714304 0.715726 -0.448628 19 1 0 0.140542 -0.948951 -0.466784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504480 0.000000 3 C 2.515983 1.394176 0.000000 4 C 3.792556 2.414728 1.384734 0.000000 5 C 4.330549 2.826181 2.427960 1.398280 0.000000 6 C 3.802563 2.417504 2.764481 2.387197 1.395317 7 C 2.525307 1.391782 2.391530 2.760218 2.425524 8 H 2.726335 2.143007 3.376199 3.844872 3.403203 9 H 4.668836 3.396423 3.848606 3.371140 2.140568 10 B 5.894311 4.389951 3.877271 2.600539 1.564046 11 O 6.632322 5.160267 4.938988 3.795557 2.512754 12 H 7.562046 6.078173 5.756891 4.527926 3.348913 13 O 6.769948 5.292413 4.471363 3.088387 2.590728 14 H 6.483038 5.068422 4.053453 2.705895 2.670081 15 H 4.639006 3.383488 2.123379 1.086473 2.163324 16 H 2.710867 2.145932 1.085010 2.143581 3.406694 17 H 1.089829 2.154326 3.415707 4.564657 4.839475 18 H 1.091603 2.152311 2.763126 4.097976 4.833686 19 H 1.092741 2.148736 2.899162 4.181217 4.816544 6 7 8 9 10 6 C 0.000000 7 C 1.387660 0.000000 8 H 2.144375 1.084668 0.000000 9 H 1.084158 2.144679 2.466781 0.000000 10 B 2.563110 3.852947 4.707364 2.728691 0.000000 11 O 2.907293 4.294119 4.914043 2.528481 1.360665 12 H 3.865004 5.252068 5.872037 3.464005 1.939918 13 O 3.823926 5.009528 5.945211 4.089629 1.367462 14 H 4.033622 5.039753 6.053948 4.518739 1.964452 15 H 3.383801 3.846106 4.930750 4.285219 2.820825 16 H 3.849428 3.376401 4.274480 4.933528 4.743333 17 H 4.020349 2.637435 2.387739 4.697466 6.372295 18 H 4.483358 3.305204 3.581379 5.396852 6.375841 19 H 4.381761 3.175558 3.374565 5.253533 6.352956 11 12 13 14 15 11 O 0.000000 12 H 0.961730 0.000000 13 O 2.334310 2.380365 0.000000 14 H 3.167130 3.323862 0.958267 0.000000 15 H 4.156191 4.714780 2.794175 2.131765 0.000000 16 H 5.898460 6.664561 5.121810 4.542023 2.435941 17 H 6.921249 7.876236 7.388481 7.215760 5.503412 18 H 7.198474 8.101404 7.147195 6.787120 4.796842 19 H 7.151345 8.063998 7.141904 6.779075 4.937593 16 17 18 19 16 H 0.000000 17 H 3.757365 0.000000 18 H 2.633071 1.768526 0.000000 19 H 2.898874 1.765676 1.760875 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667491 -0.016860 0.018224 2 6 0 2.163166 -0.013029 -0.003008 3 6 0 1.461397 1.190338 -0.059174 4 6 0 0.076706 1.201244 -0.059028 5 6 0 -0.662866 0.015737 -0.006171 6 6 0 0.048484 -1.183884 0.036254 7 6 0 1.436053 -1.198940 0.041459 8 1 0 1.964801 -2.145234 0.079631 9 1 0 -0.501781 -2.117580 0.064861 10 5 0 -2.226775 -0.004335 -0.001064 11 8 0 -2.856229 -1.207808 -0.083833 12 1 0 -3.813239 -1.115668 -0.107604 13 8 0 -3.006762 1.114970 0.092360 14 1 0 -2.514217 1.924786 0.233334 15 1 0 -0.425162 2.163047 -0.118092 16 1 0 2.010463 2.124835 -0.109051 17 1 0 4.062432 -1.022706 -0.123275 18 1 0 4.071546 0.624317 -0.767416 19 1 0 4.040369 0.360945 0.973373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6453097 0.7395644 0.6178946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.2226609498 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.13D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000599 0.000162 -0.000587 Ang= -0.10 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546080342 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044648 0.000057663 -0.000231177 2 6 0.000001897 0.000051484 -0.000162132 3 6 0.000078758 0.000134090 -0.000513487 4 6 -0.000112860 0.000043442 0.000599666 5 6 0.001220120 -0.000339860 -0.000176525 6 6 -0.000699052 -0.000034676 0.000282439 7 6 -0.000262576 -0.000053263 -0.000047479 8 1 0.000199286 0.000089296 0.000054120 9 1 0.000131650 -0.000132207 -0.000183327 10 5 -0.000177287 -0.000810695 -0.000707894 11 8 -0.000524273 0.002088303 0.000310938 12 1 -0.000155847 -0.001089095 0.000423774 13 8 -0.000481550 -0.000201068 0.000354141 14 1 0.001065715 0.000526824 -0.000449615 15 1 -0.000085359 -0.000147439 0.000227328 16 1 -0.000191138 -0.000119650 0.000062148 17 1 0.000197333 -0.000079053 0.000036368 18 1 -0.000167998 -0.000187868 0.000096537 19 1 -0.000081467 0.000203771 0.000024178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088303 RMS 0.000473451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150011 RMS 0.000299165 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 DE= -1.17D-04 DEPred=-2.87D-04 R= 4.06D-01 Trust test= 4.06D-01 RLast= 2.51D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00222 0.00564 0.00617 0.01314 0.01861 Eigenvalues --- 0.01962 0.02644 0.02807 0.02827 0.02838 Eigenvalues --- 0.02845 0.02846 0.02862 0.04197 0.07097 Eigenvalues --- 0.07209 0.14806 0.15553 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16046 Eigenvalues --- 0.21500 0.22003 0.22958 0.23916 0.24503 Eigenvalues --- 0.24998 0.25001 0.25881 0.29515 0.31223 Eigenvalues --- 0.32192 0.32204 0.32245 0.33288 0.33320 Eigenvalues --- 0.33364 0.33388 0.48376 0.50293 0.50868 Eigenvalues --- 0.56206 0.56586 0.56846 0.58717 0.59851 Eigenvalues --- 0.60286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.13690851D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63222 0.36778 Iteration 1 RMS(Cart)= 0.02840458 RMS(Int)= 0.00061754 Iteration 2 RMS(Cart)= 0.00061148 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84305 0.00007 0.00003 0.00007 0.00009 2.84315 R2 2.05948 -0.00022 -0.00028 -0.00026 -0.00054 2.05894 R3 2.06283 -0.00026 -0.00030 -0.00031 -0.00061 2.06222 R4 2.06498 -0.00021 -0.00033 -0.00013 -0.00046 2.06452 R5 2.63461 0.00010 0.00095 -0.00108 -0.00013 2.63448 R6 2.63009 0.00016 0.00074 -0.00070 0.00004 2.63012 R7 2.61677 0.00054 0.00105 -0.00072 0.00033 2.61710 R8 2.05037 -0.00018 -0.00024 -0.00016 -0.00041 2.04997 R9 2.64237 -0.00047 0.00071 -0.00127 -0.00055 2.64181 R10 2.05314 0.00004 -0.00024 0.00028 0.00003 2.05317 R11 2.63677 0.00047 0.00069 -0.00026 0.00043 2.63720 R12 2.95562 -0.00009 -0.00095 0.00168 0.00073 2.95635 R13 2.62230 0.00015 0.00097 -0.00100 -0.00003 2.62226 R14 2.04876 -0.00022 -0.00003 -0.00059 -0.00061 2.04815 R15 2.04973 -0.00019 -0.00021 -0.00024 -0.00045 2.04928 R16 2.57128 0.00115 0.00010 0.00167 0.00178 2.57306 R17 2.58413 0.00033 0.00176 -0.00295 -0.00119 2.58294 R18 1.81741 0.00043 0.00039 0.00009 0.00048 1.81789 R19 1.81086 0.00094 0.00065 0.00023 0.00088 1.81174 A1 1.94214 0.00005 -0.00053 0.00086 0.00033 1.94247 A2 1.93741 -0.00003 0.00010 -0.00023 -0.00014 1.93727 A3 1.93120 0.00007 0.00018 0.00013 0.00031 1.93151 A4 1.89075 0.00000 0.00034 -0.00040 -0.00005 1.89070 A5 1.88486 -0.00006 -0.00002 -0.00026 -0.00028 1.88458 A6 1.87518 -0.00003 -0.00005 -0.00015 -0.00019 1.87499 A7 2.10142 -0.00004 0.00023 -0.00044 -0.00021 2.10121 A8 2.11737 0.00008 -0.00023 0.00059 0.00035 2.11772 A9 2.06437 -0.00004 0.00000 -0.00015 -0.00015 2.06422 A10 2.10614 0.00005 0.00026 -0.00030 -0.00004 2.10610 A11 2.08350 -0.00005 0.00016 -0.00049 -0.00033 2.08317 A12 2.09353 0.00001 -0.00041 0.00079 0.00037 2.09391 A13 2.12025 -0.00009 -0.00075 0.00107 0.00032 2.12058 A14 2.05881 0.00029 0.00364 -0.00465 -0.00100 2.05782 A15 2.10398 -0.00020 -0.00297 0.00369 0.00072 2.10471 A16 2.04927 0.00018 0.00085 -0.00112 -0.00027 2.04900 A17 2.14108 -0.00009 -0.00393 0.00601 0.00209 2.14317 A18 2.09282 -0.00009 0.00308 -0.00490 -0.00182 2.09100 A19 2.11674 -0.00012 -0.00047 0.00052 0.00004 2.11678 A20 2.07428 0.00014 0.00141 -0.00170 -0.00029 2.07399 A21 2.09217 -0.00002 -0.00094 0.00118 0.00024 2.09241 A22 2.10951 0.00002 0.00007 0.00007 0.00014 2.10965 A23 2.08269 -0.00006 0.00007 -0.00047 -0.00040 2.08229 A24 2.09098 0.00004 -0.00013 0.00040 0.00027 2.09125 A25 2.06430 0.00058 0.00337 -0.00342 -0.00004 2.06427 A26 2.16525 -0.00067 -0.00661 0.00821 0.00161 2.16686 A27 2.05359 0.00009 0.00318 -0.00477 -0.00158 2.05201 A28 1.95746 -0.00007 0.00065 -0.00057 0.00009 1.95755 A29 1.99171 0.00021 -0.00097 0.00340 0.00243 1.99414 D1 -2.95780 0.00000 -0.00219 0.00466 0.00247 -2.95533 D2 0.19136 0.00002 -0.00217 0.00552 0.00335 0.19471 D3 -0.85055 0.00001 -0.00205 0.00459 0.00253 -0.84802 D4 2.29860 0.00003 -0.00203 0.00544 0.00341 2.30201 D5 1.22979 0.00000 -0.00194 0.00434 0.00240 1.23219 D6 -1.90424 0.00003 -0.00191 0.00519 0.00328 -1.90096 D7 -3.12484 -0.00004 0.00247 -0.00432 -0.00185 -3.12669 D8 0.02282 -0.00008 0.00198 -0.00455 -0.00257 0.02025 D9 0.00942 -0.00006 0.00245 -0.00515 -0.00270 0.00672 D10 -3.12611 -0.00010 0.00196 -0.00538 -0.00342 -3.12953 D11 3.12909 -0.00001 0.00048 -0.00123 -0.00075 3.12834 D12 -0.01355 -0.00003 -0.00077 0.00023 -0.00054 -0.01410 D13 -0.00510 0.00001 0.00050 -0.00039 0.00011 -0.00499 D14 3.13545 -0.00001 -0.00075 0.00107 0.00032 3.13576 D15 -0.00264 0.00002 -0.00296 0.00489 0.00193 -0.00072 D16 -3.12687 -0.00004 0.00088 -0.00233 -0.00147 -3.12834 D17 3.13285 0.00006 -0.00247 0.00511 0.00265 3.13550 D18 0.00863 0.00000 0.00138 -0.00211 -0.00074 0.00788 D19 -0.00839 0.00006 0.00045 0.00101 0.00146 -0.00693 D20 3.13893 0.00000 -0.00094 0.00198 0.00104 3.13997 D21 3.11539 0.00014 -0.00339 0.00833 0.00493 3.12032 D22 -0.02047 0.00008 -0.00477 0.00930 0.00451 -0.01597 D23 0.01274 -0.00011 0.00252 -0.00659 -0.00407 0.00866 D24 -3.12815 -0.00008 0.00368 -0.00746 -0.00378 -3.13193 D25 -3.13441 -0.00006 0.00385 -0.00750 -0.00365 -3.13807 D26 0.00788 -0.00002 0.00501 -0.00836 -0.00336 0.00453 D27 3.02788 -0.00006 -0.02347 0.05531 0.03184 3.05972 D28 -0.12317 0.00026 -0.02786 0.05889 0.03102 -0.09216 D29 -0.10785 -0.00012 -0.02489 0.05629 0.03141 -0.07644 D30 3.02428 0.00020 -0.02928 0.05987 0.03058 3.05486 D31 -0.00617 0.00008 -0.00303 0.00639 0.00336 -0.00281 D32 3.13648 0.00010 -0.00177 0.00492 0.00315 3.13963 D33 3.13471 0.00005 -0.00419 0.00726 0.00306 3.13777 D34 -0.00583 0.00007 -0.00294 0.00579 0.00285 -0.00298 D35 -3.10317 -0.00078 -0.03523 -0.05294 -0.08815 3.09187 D36 0.04728 -0.00107 -0.03100 -0.05636 -0.08739 -0.04012 D37 -0.08892 0.00054 0.04225 -0.00827 0.03399 -0.05493 D38 3.04326 0.00086 0.03789 -0.00470 0.03318 3.07644 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.161076 0.001800 NO RMS Displacement 0.028415 0.001200 NO Predicted change in Energy=-1.124218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051099 0.042273 -0.052851 2 6 0 -0.008996 0.007315 1.450683 3 6 0 1.198357 -0.194222 2.117923 4 6 0 1.241108 -0.244986 3.501241 5 6 0 0.085415 -0.096486 4.273697 6 6 0 -1.116728 0.114129 3.596913 7 6 0 -1.164267 0.163607 2.210968 8 1 0 -2.111777 0.326772 1.709375 9 1 0 -2.025691 0.241398 4.173352 10 5 0 0.098445 -0.150725 5.837133 11 8 0 -1.063308 0.101552 6.500953 12 1 0 -0.966285 0.002001 7.452841 13 8 0 1.203018 -0.447691 6.585441 14 1 0 1.979500 -0.671907 6.069715 15 1 0 2.207802 -0.391536 3.975043 16 1 0 2.111355 -0.306877 1.543012 17 1 0 -1.018313 0.390766 -0.413619 18 1 0 0.721621 0.702365 -0.450437 19 1 0 0.124388 -0.953436 -0.466756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504529 0.000000 3 C 2.515816 1.394104 0.000000 4 C 3.792609 2.414788 1.384908 0.000000 5 C 4.330924 2.826499 2.428076 1.397987 0.000000 6 C 3.802828 2.417598 2.764436 2.386945 1.395544 7 C 2.525617 1.391802 2.391379 2.759997 2.425738 8 H 2.726311 2.142583 3.375697 3.844415 3.403314 9 H 4.668989 3.396289 3.848251 3.370501 2.140328 10 B 5.895042 4.390611 3.878688 2.602106 1.564431 11 O 6.631773 5.160007 4.941007 3.798512 2.513852 12 H 7.561388 6.078020 5.760687 4.533070 3.350034 13 O 6.773462 5.295446 4.474704 3.091089 2.591629 14 H 6.489930 5.074536 4.056479 2.706390 2.672891 15 H 4.638400 3.383145 2.122924 1.086492 2.163510 16 H 2.710146 2.145491 1.084795 2.143787 3.406661 17 H 1.089543 2.154386 3.415339 4.564569 4.840099 18 H 1.091280 2.152012 2.761815 4.096718 4.833256 19 H 1.092498 2.148816 2.900066 4.182579 4.817446 6 7 8 9 10 6 C 0.000000 7 C 1.387643 0.000000 8 H 2.144327 1.084432 0.000000 9 H 1.083833 2.144540 2.466958 0.000000 10 B 2.562299 3.852573 4.706535 2.726515 0.000000 11 O 2.904558 4.291621 4.910115 2.522591 1.361605 12 H 3.860490 5.248099 5.865580 3.454664 1.941001 13 O 3.824678 5.011361 5.946736 4.088714 1.366834 14 H 4.039707 5.046909 6.062052 4.524586 1.965730 15 H 3.383959 3.845907 4.930312 4.285137 2.823962 16 H 3.849192 3.375978 4.273644 4.932996 4.745068 17 H 4.021266 2.638439 2.388904 4.698662 6.372775 18 H 4.484038 3.306042 3.582457 5.398115 6.375708 19 H 4.381036 3.174686 3.372672 5.251769 6.354844 11 12 13 14 15 11 O 0.000000 12 H 0.961985 0.000000 13 O 2.333461 2.379177 0.000000 14 H 3.169051 3.323377 0.958733 0.000000 15 H 4.162153 4.724911 2.797663 2.125648 0.000000 16 H 5.901396 6.670334 5.125523 4.543311 2.435414 17 H 6.920764 7.876232 7.390816 7.221480 5.502742 18 H 7.201997 8.111802 7.145484 6.781096 4.794813 19 H 7.146509 8.051239 7.152112 6.800453 4.938211 16 17 18 19 16 H 0.000000 17 H 3.756319 0.000000 18 H 2.631306 1.767998 0.000000 19 H 2.899180 1.765069 1.760293 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668056 -0.018555 0.017079 2 6 0 2.163669 -0.013469 -0.003024 3 6 0 1.462933 1.191081 -0.042447 4 6 0 0.078076 1.203031 -0.043373 5 6 0 -0.662653 0.018004 -0.006000 6 6 0 0.047828 -1.182775 0.023860 7 6 0 1.435371 -1.199131 0.026992 8 1 0 1.963449 -2.145958 0.052325 9 1 0 -0.503310 -2.115801 0.043928 10 5 0 -2.226931 -0.003755 -0.003794 11 8 0 -2.855272 -1.210210 -0.063982 12 1 0 -3.812036 -1.123951 -0.013220 13 8 0 -3.009788 1.114468 0.066537 14 1 0 -2.519828 1.932803 0.163684 15 1 0 -0.422069 2.166546 -0.087620 16 1 0 2.012977 2.125421 -0.077656 17 1 0 4.062503 -1.021864 -0.140670 18 1 0 4.071699 0.634724 -0.758286 19 1 0 4.042068 0.343673 0.977525 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6465278 0.7394320 0.6174865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1893791267 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.08D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 0.000010 0.000002 Ang= -0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546160367 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028095 0.000038320 -0.000065589 2 6 0.000021784 0.000020473 -0.000133479 3 6 -0.000046135 0.000084956 -0.000333902 4 6 0.000136656 0.000085058 0.000425897 5 6 0.000993670 0.000409125 0.000039809 6 6 -0.000434142 -0.000035330 0.000172547 7 6 -0.000187226 -0.000101405 -0.000033326 8 1 0.000045025 0.000068384 0.000011410 9 1 -0.000027129 -0.000054583 -0.000102797 10 5 -0.000705082 -0.000400838 -0.000541008 11 8 -0.000611287 -0.000148028 0.000052057 12 1 0.000288879 0.000509927 0.000164659 13 8 0.000283434 -0.000496778 0.000206720 14 1 0.000425318 0.000266712 -0.000196102 15 1 -0.000097487 -0.000131074 0.000254718 16 1 -0.000058390 -0.000081682 0.000034392 17 1 0.000001109 -0.000016514 0.000006105 18 1 -0.000015871 -0.000057920 0.000028907 19 1 -0.000041221 0.000041197 0.000008983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993670 RMS 0.000274265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709865 RMS 0.000200143 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 DE= -8.00D-05 DEPred=-1.12D-04 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.2000D+00 4.4322D-01 Trust test= 7.12D-01 RLast= 1.48D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00184 0.00614 0.00966 0.01522 0.01870 Eigenvalues --- 0.01971 0.02510 0.02804 0.02827 0.02838 Eigenvalues --- 0.02844 0.02847 0.02862 0.04150 0.07096 Eigenvalues --- 0.07207 0.14895 0.15650 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16153 Eigenvalues --- 0.22002 0.22427 0.22920 0.23877 0.24259 Eigenvalues --- 0.25000 0.25003 0.26088 0.29522 0.31223 Eigenvalues --- 0.32193 0.32204 0.32213 0.33265 0.33318 Eigenvalues --- 0.33359 0.33387 0.48119 0.50293 0.50882 Eigenvalues --- 0.56141 0.56429 0.56776 0.58724 0.59866 Eigenvalues --- 0.60433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.09745181D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61089 0.23506 0.15404 Iteration 1 RMS(Cart)= 0.01318816 RMS(Int)= 0.00022818 Iteration 2 RMS(Cart)= 0.00022920 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 0.00002 -0.00003 0.00011 0.00008 2.84323 R2 2.05894 -0.00001 0.00009 -0.00026 -0.00017 2.05877 R3 2.06222 -0.00005 0.00011 -0.00036 -0.00025 2.06197 R4 2.06452 -0.00005 0.00004 -0.00024 -0.00020 2.06432 R5 2.63448 0.00015 0.00045 -0.00038 0.00007 2.63455 R6 2.63012 0.00016 0.00030 -0.00013 0.00017 2.63029 R7 2.61710 0.00038 0.00031 0.00010 0.00041 2.61751 R8 2.04997 -0.00006 0.00006 -0.00026 -0.00020 2.04976 R9 2.64181 -0.00033 0.00051 -0.00108 -0.00056 2.64125 R10 2.05317 0.00004 -0.00011 0.00023 0.00012 2.05329 R11 2.63720 0.00040 0.00012 0.00041 0.00054 2.63773 R12 2.95635 -0.00031 -0.00068 0.00025 -0.00043 2.95592 R13 2.62226 0.00011 0.00042 -0.00039 0.00003 2.62230 R14 2.04815 -0.00004 0.00023 -0.00047 -0.00024 2.04790 R15 2.04928 -0.00003 0.00009 -0.00025 -0.00017 2.04911 R16 2.57306 0.00046 -0.00065 0.00272 0.00207 2.57514 R17 2.58294 0.00062 0.00120 -0.00003 0.00117 2.58411 R18 1.81789 0.00014 -0.00002 0.00024 0.00021 1.81810 R19 1.81174 0.00038 -0.00007 0.00060 0.00053 1.81228 A1 1.94247 0.00000 -0.00035 0.00051 0.00016 1.94263 A2 1.93727 -0.00002 0.00009 -0.00017 -0.00008 1.93720 A3 1.93151 0.00001 -0.00005 0.00013 0.00008 1.93159 A4 1.89070 0.00002 0.00016 -0.00002 0.00014 1.89084 A5 1.88458 -0.00002 0.00010 -0.00030 -0.00020 1.88439 A6 1.87499 0.00000 0.00006 -0.00018 -0.00013 1.87486 A7 2.10121 -0.00001 0.00018 -0.00031 -0.00013 2.10108 A8 2.11772 0.00000 -0.00023 0.00034 0.00011 2.11783 A9 2.06422 0.00001 0.00006 -0.00005 0.00001 2.06424 A10 2.10610 0.00004 0.00012 -0.00006 0.00006 2.10616 A11 2.08317 -0.00001 0.00019 -0.00031 -0.00012 2.08305 A12 2.09391 -0.00003 -0.00032 0.00038 0.00006 2.09397 A13 2.12058 -0.00014 -0.00044 0.00026 -0.00018 2.12040 A14 2.05782 0.00035 0.00191 -0.00146 0.00046 2.05828 A15 2.10471 -0.00021 -0.00152 0.00127 -0.00025 2.10445 A16 2.04900 0.00023 0.00046 -0.00013 0.00033 2.04933 A17 2.14317 -0.00028 -0.00246 0.00293 0.00047 2.14364 A18 2.09100 0.00006 0.00200 -0.00280 -0.00080 2.09020 A19 2.11678 -0.00013 -0.00022 -0.00001 -0.00023 2.11656 A20 2.07399 0.00017 0.00070 -0.00044 0.00026 2.07425 A21 2.09241 -0.00004 -0.00049 0.00045 -0.00004 2.09238 A22 2.10965 -0.00002 -0.00002 0.00003 0.00001 2.10966 A23 2.08229 0.00000 0.00018 -0.00037 -0.00018 2.08210 A24 2.09125 0.00002 -0.00016 0.00034 0.00018 2.09143 A25 2.06427 0.00045 0.00143 -0.00102 0.00041 2.06468 A26 2.16686 -0.00071 -0.00339 0.00307 -0.00033 2.16653 A27 2.05201 0.00026 0.00195 -0.00200 -0.00005 2.05196 A28 1.95755 -0.00023 0.00024 -0.00097 -0.00073 1.95682 A29 1.99414 0.00004 -0.00135 0.00257 0.00122 1.99536 D1 -2.95533 -0.00001 -0.00188 0.00378 0.00190 -2.95342 D2 0.19471 0.00001 -0.00221 0.00509 0.00288 0.19759 D3 -0.84802 0.00001 -0.00184 0.00398 0.00214 -0.84588 D4 2.30201 0.00003 -0.00218 0.00530 0.00312 2.30513 D5 1.23219 0.00001 -0.00175 0.00373 0.00198 1.23418 D6 -1.90096 0.00002 -0.00208 0.00504 0.00296 -1.89799 D7 -3.12669 -0.00002 0.00176 -0.00274 -0.00099 -3.12767 D8 0.02025 -0.00005 0.00183 -0.00372 -0.00189 0.01835 D9 0.00672 -0.00004 0.00208 -0.00401 -0.00194 0.00478 D10 -3.12953 -0.00007 0.00215 -0.00499 -0.00284 -3.13238 D11 3.12834 0.00000 0.00049 -0.00104 -0.00055 3.12779 D12 -0.01410 -0.00002 -0.00011 -0.00061 -0.00072 -0.01482 D13 -0.00499 0.00002 0.00017 0.00024 0.00041 -0.00458 D14 3.13576 0.00000 -0.00044 0.00067 0.00024 3.13600 D15 -0.00072 0.00001 -0.00199 0.00302 0.00104 0.00032 D16 -3.12834 -0.00006 0.00094 -0.00271 -0.00178 -3.13012 D17 3.13550 0.00005 -0.00206 0.00401 0.00195 3.13745 D18 0.00788 -0.00003 0.00087 -0.00173 -0.00087 0.00701 D19 -0.00693 0.00003 -0.00038 0.00176 0.00139 -0.00554 D20 3.13997 -0.00004 -0.00080 0.00125 0.00045 3.14042 D21 3.12032 0.00011 -0.00334 0.00763 0.00429 3.12461 D22 -0.01597 0.00003 -0.00375 0.00712 0.00335 -0.01262 D23 0.00866 -0.00005 0.00264 -0.00556 -0.00292 0.00574 D24 -3.13193 -0.00006 0.00301 -0.00590 -0.00289 -3.13481 D25 -3.13807 0.00002 0.00304 -0.00504 -0.00201 -3.14008 D26 0.00453 0.00002 0.00341 -0.00538 -0.00198 0.00255 D27 3.05972 -0.00013 -0.02222 0.03767 0.01545 3.07517 D28 -0.09216 0.00020 -0.02374 0.04353 0.01979 -0.07237 D29 -0.07644 -0.00021 -0.02264 0.03713 0.01449 -0.06195 D30 3.05486 0.00012 -0.02416 0.04300 0.01883 3.07370 D31 -0.00281 0.00003 -0.00257 0.00465 0.00207 -0.00074 D32 3.13963 0.00005 -0.00197 0.00422 0.00225 -3.14131 D33 3.13777 0.00003 -0.00295 0.00499 0.00204 3.13981 D34 -0.00298 0.00005 -0.00234 0.00456 0.00221 -0.00077 D35 3.09187 0.00063 0.01954 0.01782 0.03737 3.12925 D36 -0.04012 0.00033 0.02102 0.01231 0.03332 -0.00680 D37 -0.05493 0.00015 0.00447 0.02689 0.03136 -0.02357 D38 3.07644 0.00047 0.00296 0.03272 0.03568 3.11212 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.087549 0.001800 NO RMS Displacement 0.013191 0.001200 NO Predicted change in Energy=-3.176124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050378 0.046606 -0.052910 2 6 0 -0.009178 0.007383 1.450585 3 6 0 1.196985 -0.201768 2.117711 4 6 0 1.239268 -0.255365 3.501153 5 6 0 0.084183 -0.103455 4.273314 6 6 0 -1.117549 0.111900 3.596708 7 6 0 -1.164225 0.166010 2.210890 8 1 0 -2.110623 0.334824 1.709261 9 1 0 -2.026475 0.239169 4.172963 10 5 0 0.095782 -0.159989 5.836454 11 8 0 -1.070324 0.078064 6.500146 12 1 0 -0.964589 0.010206 7.454005 13 8 0 1.204552 -0.440872 6.585894 14 1 0 1.992621 -0.625578 6.071558 15 1 0 2.204703 -0.409585 3.975233 16 1 0 2.109213 -0.318981 1.542688 17 1 0 -1.014940 0.402480 -0.413304 18 1 0 0.727008 0.702304 -0.448296 19 1 0 0.118511 -0.949043 -0.469424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504571 0.000000 3 C 2.515790 1.394142 0.000000 4 C 3.792853 2.415053 1.385125 0.000000 5 C 4.330917 2.826447 2.427884 1.397688 0.000000 6 C 3.803003 2.417695 2.764577 2.387175 1.395828 7 C 2.525808 1.391890 2.391497 2.760275 2.425846 8 H 2.726339 2.142475 3.375653 3.844603 3.403474 9 H 4.669052 3.396255 3.848270 3.370604 2.140640 10 B 5.894799 4.390316 3.878588 2.601978 1.564205 11 O 6.632030 5.160338 4.942138 3.799915 2.514878 12 H 7.562466 6.078969 5.761369 4.533493 3.351065 13 O 6.773935 5.295797 4.474582 3.090509 2.591737 14 H 6.491131 5.075552 4.055312 2.703994 2.673654 15 H 4.638905 3.383634 2.123457 1.086555 2.163140 16 H 2.709875 2.145362 1.084689 2.143930 3.406394 17 H 1.089454 2.154470 3.415226 4.564777 4.840293 18 H 1.091146 2.151891 2.760909 4.096057 4.832812 19 H 1.092394 2.148835 2.900827 4.183631 4.817652 6 7 8 9 10 6 C 0.000000 7 C 1.387659 0.000000 8 H 2.144376 1.084343 0.000000 9 H 1.083703 2.144425 2.466995 0.000000 10 B 2.561750 3.852092 4.706038 2.725895 0.000000 11 O 2.904019 4.291185 4.909249 2.521102 1.362703 12 H 3.861669 5.249228 5.866930 3.456192 1.941604 13 O 3.825303 5.011993 5.947575 4.089526 1.367452 14 H 4.042514 5.049460 6.065363 4.528309 1.967243 15 H 3.384168 3.846283 4.930600 4.285189 2.823826 16 H 3.849240 3.375960 4.273432 4.932929 4.745062 17 H 4.021836 2.639053 2.389640 4.699332 6.372563 18 H 4.484755 3.306909 3.583607 5.399277 6.374957 19 H 4.380282 3.173773 3.371056 5.250197 6.355094 11 12 13 14 15 11 O 0.000000 12 H 0.962098 0.000000 13 O 2.334889 2.379551 0.000000 14 H 3.171819 3.325730 0.959015 0.000000 15 H 4.163988 4.724669 2.795860 2.118068 0.000000 16 H 5.902837 6.670854 5.125153 4.540733 2.436104 17 H 6.921279 7.877244 7.390951 7.221895 5.503164 18 H 7.204229 8.110910 7.142459 6.773001 4.794527 19 H 7.144451 8.054440 7.156482 6.811855 4.939452 16 17 18 19 16 H 0.000000 17 H 3.755894 0.000000 18 H 2.630120 1.767909 0.000000 19 H 2.899736 1.764787 1.760018 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668192 -0.018719 0.013627 2 6 0 2.163733 -0.013547 -0.004014 3 6 0 1.463045 1.191345 -0.034044 4 6 0 0.077973 1.203497 -0.033834 5 6 0 -0.662532 0.018484 -0.003387 6 6 0 0.047761 -1.182878 0.020063 7 6 0 1.435322 -1.199376 0.020205 8 1 0 1.963480 -2.146221 0.038428 9 1 0 -0.503327 -2.115837 0.037435 10 5 0 -2.226571 -0.004089 -0.000688 11 8 0 -2.855278 -1.212107 -0.049487 12 1 0 -3.813084 -1.122924 -0.032535 13 8 0 -3.010016 1.115330 0.054442 14 1 0 -2.520266 1.937782 0.112998 15 1 0 -0.422538 2.167271 -0.068893 16 1 0 2.013201 2.125743 -0.061934 17 1 0 4.062565 -1.020440 -0.153512 18 1 0 4.070429 0.641474 -0.756405 19 1 0 4.043782 0.334979 0.976515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6448624 0.7394951 0.6173399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1471966376 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.05D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 -0.000007 -0.000004 Ang= -0.02 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546195573 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022232 0.000030557 0.000008834 2 6 0.000070275 -0.000041153 -0.000059175 3 6 -0.000083633 0.000131913 -0.000191506 4 6 0.000176562 0.000013821 0.000235378 5 6 0.000474837 0.000176004 0.000068790 6 6 -0.000178528 -0.000022256 0.000044425 7 6 -0.000110081 -0.000090194 0.000007105 8 1 -0.000017510 0.000032422 -0.000002618 9 1 -0.000061602 0.000028770 -0.000040500 10 5 -0.000690514 -0.000148673 0.000155396 11 8 0.000331383 -0.000008343 -0.000225639 12 1 0.000135832 -0.000014898 0.000002339 13 8 0.000004826 0.000109015 -0.000115263 14 1 0.000081853 -0.000002391 -0.000030712 15 1 -0.000109476 -0.000143804 0.000131110 16 1 0.000005370 -0.000031184 0.000008870 17 1 -0.000060082 0.000013886 0.000002151 18 1 0.000034516 0.000000727 -0.000005461 19 1 -0.000026259 -0.000034219 0.000006476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690514 RMS 0.000149630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505810 RMS 0.000103576 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 DE= -3.52D-05 DEPred=-3.18D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2000D+00 2.3449D-01 Trust test= 1.11D+00 RLast= 7.82D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00145 0.00610 0.01083 0.01544 0.01846 Eigenvalues --- 0.01961 0.02464 0.02803 0.02826 0.02838 Eigenvalues --- 0.02842 0.02858 0.02894 0.03976 0.07094 Eigenvalues --- 0.07208 0.14823 0.15640 0.15847 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16026 Eigenvalues --- 0.21980 0.22018 0.22893 0.23744 0.24269 Eigenvalues --- 0.24980 0.25009 0.25916 0.29684 0.31223 Eigenvalues --- 0.32192 0.32204 0.32280 0.33292 0.33322 Eigenvalues --- 0.33365 0.33391 0.50180 0.50749 0.50889 Eigenvalues --- 0.55895 0.56298 0.56737 0.58822 0.59768 Eigenvalues --- 0.60225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.10215568D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19758 -0.12574 -0.05589 -0.01596 Iteration 1 RMS(Cart)= 0.01482161 RMS(Int)= 0.00010892 Iteration 2 RMS(Cart)= 0.00015645 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84323 -0.00001 0.00002 -0.00004 -0.00002 2.84320 R2 2.05877 0.00005 -0.00006 0.00022 0.00016 2.05893 R3 2.06197 0.00003 -0.00008 0.00014 0.00005 2.06202 R4 2.06432 0.00002 -0.00006 0.00012 0.00006 2.06438 R5 2.63455 0.00006 -0.00004 0.00006 0.00002 2.63457 R6 2.63029 0.00011 0.00000 0.00019 0.00020 2.63049 R7 2.61751 0.00021 0.00006 0.00037 0.00043 2.61793 R8 2.04976 0.00000 -0.00006 0.00002 -0.00003 2.04973 R9 2.64125 -0.00014 -0.00018 -0.00037 -0.00055 2.64070 R10 2.05329 -0.00002 0.00004 -0.00004 0.00000 2.05329 R11 2.63773 0.00022 0.00011 0.00044 0.00055 2.63828 R12 2.95592 -0.00021 0.00001 -0.00084 -0.00083 2.95509 R13 2.62230 0.00002 -0.00004 -0.00003 -0.00007 2.62223 R14 2.04790 0.00003 -0.00009 0.00012 0.00003 2.04793 R15 2.04911 0.00002 -0.00006 0.00009 0.00004 2.04915 R16 2.57514 -0.00051 0.00053 -0.00141 -0.00088 2.57426 R17 2.58411 -0.00004 0.00007 0.00015 0.00022 2.58433 R18 1.81810 0.00002 0.00006 -0.00001 0.00005 1.81816 R19 1.81228 0.00008 0.00014 0.00010 0.00024 1.81252 A1 1.94263 -0.00002 0.00008 -0.00015 -0.00007 1.94256 A2 1.93720 0.00000 -0.00003 0.00008 0.00005 1.93725 A3 1.93159 -0.00002 0.00003 -0.00023 -0.00020 1.93139 A4 1.89084 0.00002 0.00001 0.00027 0.00028 1.89113 A5 1.88439 0.00001 -0.00006 -0.00007 -0.00013 1.88426 A6 1.87486 0.00001 -0.00004 0.00012 0.00008 1.87494 A7 2.10108 0.00002 -0.00005 0.00005 0.00000 2.10108 A8 2.11783 -0.00005 0.00006 -0.00022 -0.00016 2.11767 A9 2.06424 0.00003 -0.00001 0.00016 0.00015 2.06439 A10 2.10616 0.00002 0.00000 0.00007 0.00007 2.10623 A11 2.08305 0.00001 -0.00005 0.00007 0.00002 2.08307 A12 2.09397 -0.00003 0.00006 -0.00014 -0.00008 2.09388 A13 2.12040 -0.00009 0.00002 -0.00040 -0.00039 2.12002 A14 2.05828 0.00021 -0.00014 0.00115 0.00101 2.05929 A15 2.10445 -0.00012 0.00013 -0.00072 -0.00060 2.10386 A16 2.04933 0.00014 0.00001 0.00055 0.00056 2.04989 A17 2.14364 -0.00019 0.00041 -0.00047 -0.00006 2.14358 A18 2.09020 0.00005 -0.00042 -0.00007 -0.00050 2.08971 A19 2.11656 -0.00007 -0.00002 -0.00028 -0.00031 2.11625 A20 2.07425 0.00011 -0.00003 0.00058 0.00055 2.07481 A21 2.09238 -0.00004 0.00005 -0.00030 -0.00025 2.09213 A22 2.10966 -0.00002 0.00001 -0.00009 -0.00008 2.10958 A23 2.08210 0.00001 -0.00007 0.00005 -0.00002 2.08208 A24 2.09143 0.00001 0.00006 0.00004 0.00010 2.09152 A25 2.06468 0.00031 -0.00007 0.00098 0.00091 2.06559 A26 2.16653 -0.00034 0.00034 -0.00099 -0.00065 2.16588 A27 2.05196 0.00002 -0.00026 0.00002 -0.00024 2.05172 A28 1.95682 -0.00024 -0.00017 -0.00157 -0.00173 1.95508 A29 1.99536 0.00003 0.00046 0.00076 0.00121 1.99658 D1 -2.95342 0.00000 0.00065 0.00220 0.00285 -2.95058 D2 0.19759 0.00000 0.00090 0.00277 0.00368 0.20127 D3 -0.84588 0.00001 0.00069 0.00250 0.00319 -0.84269 D4 2.30513 0.00002 0.00095 0.00307 0.00402 2.30915 D5 1.23418 0.00002 0.00065 0.00254 0.00319 1.23737 D6 -1.89799 0.00002 0.00090 0.00312 0.00402 -1.89397 D7 -3.12767 0.00001 -0.00044 0.00030 -0.00014 -3.12781 D8 0.01835 -0.00003 -0.00065 -0.00151 -0.00215 0.01620 D9 0.00478 0.00000 -0.00068 -0.00026 -0.00095 0.00384 D10 -3.13238 -0.00004 -0.00089 -0.00206 -0.00296 -3.13533 D11 3.12779 0.00001 -0.00018 0.00024 0.00006 3.12784 D12 -0.01482 -0.00001 -0.00015 -0.00058 -0.00073 -0.01555 D13 -0.00458 0.00002 0.00007 0.00080 0.00087 -0.00371 D14 3.13600 -0.00001 0.00010 -0.00002 0.00008 3.13608 D15 0.00032 -0.00003 0.00047 -0.00121 -0.00074 -0.00042 D16 -3.13012 -0.00008 -0.00050 -0.00370 -0.00419 -3.13431 D17 3.13745 0.00001 0.00068 0.00061 0.00129 3.13874 D18 0.00701 -0.00004 -0.00029 -0.00188 -0.00217 0.00484 D19 -0.00554 0.00004 0.00036 0.00207 0.00243 -0.00311 D20 3.14042 -0.00001 0.00020 -0.00007 0.00013 3.14056 D21 3.12461 0.00009 0.00135 0.00463 0.00598 3.13059 D22 -0.01262 0.00004 0.00119 0.00250 0.00369 -0.00893 D23 0.00574 -0.00002 -0.00098 -0.00152 -0.00250 0.00325 D24 -3.13481 -0.00002 -0.00100 -0.00137 -0.00237 -3.13719 D25 -3.14008 0.00003 -0.00083 0.00055 -0.00028 -3.14036 D26 0.00255 0.00003 -0.00085 0.00069 -0.00016 0.00239 D27 3.07517 0.00001 0.00636 0.02017 0.02653 3.10170 D28 -0.07237 0.00012 0.00735 0.02275 0.03010 -0.04227 D29 -0.06195 -0.00004 0.00620 0.01799 0.02418 -0.03777 D30 3.07370 0.00007 0.00719 0.02057 0.02776 3.10145 D31 -0.00074 -0.00001 0.00078 0.00011 0.00089 0.00015 D32 -3.14131 0.00001 0.00075 0.00093 0.00168 -3.13963 D33 3.13981 -0.00001 0.00080 -0.00004 0.00076 3.14057 D34 -0.00077 0.00001 0.00077 0.00079 0.00156 0.00079 D35 3.12925 0.00006 0.00258 0.00317 0.00575 3.13500 D36 -0.00680 -0.00004 0.00165 0.00076 0.00242 -0.00438 D37 -0.02357 -0.00004 0.00681 -0.00024 0.00657 -0.01701 D38 3.11212 0.00007 0.00779 0.00233 0.01012 3.12223 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.088170 0.001800 NO RMS Displacement 0.014822 0.001200 NO Predicted change in Energy=-4.850248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050023 0.048180 -0.052733 2 6 0 -0.009195 0.007362 1.450718 3 6 0 1.195638 -0.209653 2.117764 4 6 0 1.237605 -0.264605 3.501387 5 6 0 0.083558 -0.105375 4.273099 6 6 0 -1.117552 0.115788 3.596658 7 6 0 -1.163691 0.171327 2.210916 8 1 0 -2.108957 0.346192 1.709185 9 1 0 -2.026183 0.246581 4.172618 10 5 0 0.094338 -0.162910 5.835768 11 8 0 -1.076079 0.051308 6.499038 12 1 0 -0.966684 -0.010700 7.452912 13 8 0 1.208915 -0.418586 6.585832 14 1 0 2.003380 -0.578921 6.072928 15 1 0 2.201004 -0.429014 3.976185 16 1 0 2.106868 -0.333853 1.542661 17 1 0 -1.011486 0.412929 -0.412793 18 1 0 0.733378 0.697014 -0.447651 19 1 0 0.109709 -0.948755 -0.469864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504559 0.000000 3 C 2.515791 1.394154 0.000000 4 C 3.793097 2.415309 1.385350 0.000000 5 C 4.330617 2.826154 2.427563 1.397396 0.000000 6 C 3.802925 2.417699 2.764757 2.387580 1.396120 7 C 2.525773 1.391994 2.391705 2.760720 2.425859 8 H 2.726238 2.142572 3.375833 3.845067 3.403629 9 H 4.668850 3.396205 3.848467 3.371079 2.141256 10 B 5.894051 4.389575 3.877963 2.601294 1.563764 11 O 6.631629 5.160010 4.942100 3.799848 2.514779 12 H 7.561642 6.078111 5.760123 4.531876 3.350102 13 O 6.772986 5.294773 4.472970 3.088420 2.590997 14 H 6.491027 5.075333 4.053656 2.701486 2.673826 15 H 4.639721 3.384285 2.124290 1.086554 2.162516 16 H 2.709873 2.145368 1.084671 2.144066 3.406064 17 H 1.089539 2.154471 3.415073 4.564895 4.839974 18 H 1.091175 2.151938 2.759906 4.095590 4.832346 19 H 1.092425 2.148705 2.901953 4.184620 4.817434 6 7 8 9 10 6 C 0.000000 7 C 1.387622 0.000000 8 H 2.144417 1.084362 0.000000 9 H 1.083719 2.144255 2.466836 0.000000 10 B 2.561242 3.851480 4.705569 2.725868 0.000000 11 O 2.903392 4.290696 4.908817 2.520527 1.362238 12 H 3.861276 5.248853 5.867074 3.456740 1.940127 13 O 3.825332 5.011701 5.947676 4.090465 1.367570 14 H 4.044100 5.050579 6.067075 4.531005 1.968184 15 H 3.384326 3.846785 4.931125 4.285338 2.822570 16 H 3.849411 3.376141 4.273567 4.933121 4.744498 17 H 4.021846 2.639202 2.389914 4.699285 6.371730 18 H 4.485554 3.308050 3.585231 5.400458 6.374103 19 H 4.379043 3.172178 3.368623 5.248190 6.354430 11 12 13 14 15 11 O 0.000000 12 H 0.962126 0.000000 13 O 2.334422 2.377274 0.000000 14 H 3.172038 3.323930 0.959142 0.000000 15 H 4.163504 4.721956 2.791883 2.111364 0.000000 16 H 5.902980 6.669499 5.123190 4.538070 2.437202 17 H 6.921586 7.877232 7.389341 7.220648 5.503825 18 H 7.207465 8.112334 7.137267 6.764530 4.795017 19 H 7.139455 8.050400 7.160460 6.821355 4.940748 16 17 18 19 16 H 0.000000 17 H 3.755745 0.000000 18 H 2.628784 1.768182 0.000000 19 H 2.901208 1.764800 1.760117 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667970 -0.018488 0.011756 2 6 0 2.163509 -0.013348 -0.004658 3 6 0 1.462640 1.191693 -0.022682 4 6 0 0.077343 1.203759 -0.021439 5 6 0 -0.662466 0.018411 -0.002734 6 6 0 0.047863 -1.183420 0.010870 7 6 0 1.435390 -1.199636 0.009845 8 1 0 1.963849 -2.146468 0.018744 9 1 0 -0.502806 -2.116749 0.021300 10 5 0 -2.226054 -0.004796 0.000586 11 8 0 -2.855115 -1.212742 -0.028410 12 1 0 -3.812802 -1.121033 -0.017812 13 8 0 -3.009332 1.115756 0.033585 14 1 0 -2.520263 1.940036 0.070020 15 1 0 -0.424214 2.167388 -0.042897 16 1 0 2.012641 2.126416 -0.040082 17 1 0 4.062324 -1.018109 -0.168072 18 1 0 4.069568 0.651503 -0.750146 19 1 0 4.044054 0.323053 0.978866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6449176 0.7397711 0.6173902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1784722659 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.03D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000004 -0.000025 Ang= -0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546202409 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001045 0.000007033 -0.000015676 2 6 0.000098943 -0.000027359 0.000006038 3 6 -0.000039826 0.000033957 -0.000065588 4 6 0.000114352 0.000034166 0.000013476 5 6 0.000009359 0.000013881 0.000001468 6 6 0.000005067 -0.000038711 -0.000027408 7 6 -0.000058465 0.000006781 0.000021562 8 1 -0.000006459 -0.000007560 -0.000000665 9 1 -0.000003624 0.000031978 -0.000001089 10 5 -0.000094669 -0.000001940 0.000076551 11 8 0.000100583 -0.000003915 0.000010817 12 1 0.000018716 -0.000004548 0.000026369 13 8 0.000024847 0.000002184 -0.000109844 14 1 -0.000081149 0.000028450 0.000070071 15 1 -0.000073058 -0.000076262 -0.000009158 16 1 0.000007238 0.000019146 -0.000007538 17 1 -0.000009420 0.000008131 0.000012812 18 1 0.000006908 -0.000012061 -0.000006186 19 1 -0.000020391 -0.000013350 0.000003988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114352 RMS 0.000042708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150149 RMS 0.000033872 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 DE= -6.84D-06 DEPred=-4.85D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.2000D+00 1.7361D-01 Trust test= 1.41D+00 RLast= 5.79D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00599 0.01055 0.01547 0.01846 Eigenvalues --- 0.01972 0.02453 0.02806 0.02815 0.02836 Eigenvalues --- 0.02840 0.02859 0.02866 0.04027 0.07093 Eigenvalues --- 0.07208 0.14898 0.15653 0.15730 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16014 0.16032 Eigenvalues --- 0.21424 0.22008 0.22958 0.23712 0.24450 Eigenvalues --- 0.24993 0.25117 0.26695 0.30110 0.31228 Eigenvalues --- 0.32194 0.32204 0.32304 0.33310 0.33333 Eigenvalues --- 0.33392 0.33416 0.50170 0.50594 0.50967 Eigenvalues --- 0.55898 0.56646 0.56921 0.58775 0.60099 Eigenvalues --- 0.60527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.60401349D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32408 -0.24988 -0.02745 -0.03114 -0.01561 Iteration 1 RMS(Cart)= 0.00901719 RMS(Int)= 0.00004102 Iteration 2 RMS(Cart)= 0.00005816 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84320 0.00001 0.00000 0.00002 0.00002 2.84323 R2 2.05893 0.00000 0.00003 0.00000 0.00003 2.05896 R3 2.06202 0.00000 -0.00002 0.00001 -0.00001 2.06201 R4 2.06438 0.00001 0.00000 0.00002 0.00002 2.06440 R5 2.63457 -0.00004 -0.00003 -0.00009 -0.00012 2.63445 R6 2.63049 0.00006 0.00005 0.00012 0.00016 2.63065 R7 2.61793 0.00005 0.00014 0.00006 0.00020 2.61813 R8 2.04973 0.00001 -0.00003 0.00004 0.00000 2.04973 R9 2.64070 0.00006 -0.00028 0.00024 -0.00003 2.64066 R10 2.05329 -0.00006 0.00002 -0.00022 -0.00020 2.05309 R11 2.63828 0.00002 0.00021 -0.00001 0.00020 2.63848 R12 2.95509 0.00007 -0.00023 0.00051 0.00029 2.95537 R13 2.62223 0.00000 -0.00006 0.00001 -0.00006 2.62217 R14 2.04793 0.00001 -0.00004 0.00002 -0.00002 2.04792 R15 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R16 2.57426 -0.00008 -0.00005 -0.00004 -0.00009 2.57416 R17 2.58433 -0.00008 0.00003 -0.00026 -0.00023 2.58410 R18 1.81816 0.00003 0.00004 0.00004 0.00008 1.81823 R19 1.81252 -0.00011 0.00013 -0.00031 -0.00018 1.81234 A1 1.94256 -0.00002 0.00003 -0.00019 -0.00017 1.94239 A2 1.93725 0.00001 0.00000 0.00015 0.00015 1.93740 A3 1.93139 -0.00001 -0.00005 -0.00006 -0.00012 1.93128 A4 1.89113 0.00001 0.00009 0.00007 0.00016 1.89129 A5 1.88426 0.00001 -0.00007 0.00000 -0.00007 1.88419 A6 1.87494 0.00000 0.00001 0.00004 0.00005 1.87499 A7 2.10108 0.00002 -0.00003 0.00014 0.00011 2.10119 A8 2.11767 -0.00004 -0.00002 -0.00015 -0.00017 2.11750 A9 2.06439 0.00001 0.00004 0.00001 0.00006 2.06445 A10 2.10623 -0.00001 0.00002 -0.00007 -0.00005 2.10618 A11 2.08307 0.00000 -0.00003 0.00000 -0.00003 2.08304 A12 2.09388 0.00001 0.00001 0.00007 0.00008 2.09397 A13 2.12002 0.00001 -0.00009 0.00015 0.00006 2.12007 A14 2.05929 0.00002 0.00016 -0.00007 0.00008 2.05937 A15 2.10386 -0.00003 -0.00005 -0.00007 -0.00013 2.10373 A16 2.04989 -0.00002 0.00016 -0.00021 -0.00005 2.04984 A17 2.14358 -0.00002 0.00028 0.00000 0.00028 2.14386 A18 2.08971 0.00004 -0.00044 0.00021 -0.00023 2.08948 A19 2.11625 0.00001 -0.00009 0.00011 0.00002 2.11627 A20 2.07481 0.00000 0.00012 -0.00008 0.00005 2.07485 A21 2.09213 -0.00001 -0.00003 -0.00003 -0.00006 2.09207 A22 2.10958 0.00000 -0.00002 0.00000 -0.00002 2.10956 A23 2.08208 0.00000 -0.00004 0.00000 -0.00004 2.08204 A24 2.09152 0.00000 0.00006 0.00000 0.00006 2.09158 A25 2.06559 0.00015 0.00018 0.00043 0.00061 2.06620 A26 2.16588 -0.00006 0.00012 -0.00002 0.00010 2.16598 A27 2.05172 -0.00009 -0.00029 -0.00042 -0.00071 2.05101 A28 1.95508 -0.00002 -0.00064 0.00020 -0.00044 1.95464 A29 1.99658 0.00002 0.00064 0.00027 0.00091 1.99749 D1 -2.95058 0.00000 0.00127 0.00165 0.00293 -2.94765 D2 0.20127 0.00001 0.00165 0.00188 0.00353 0.20480 D3 -0.84269 0.00001 0.00140 0.00172 0.00312 -0.83958 D4 2.30915 0.00001 0.00178 0.00194 0.00372 2.31287 D5 1.23737 0.00002 0.00138 0.00183 0.00321 1.24057 D6 -1.89397 0.00002 0.00176 0.00205 0.00381 -1.89016 D7 -3.12781 0.00001 -0.00031 0.00071 0.00040 -3.12742 D8 0.01620 0.00000 -0.00104 0.00059 -0.00045 0.01575 D9 0.00384 0.00001 -0.00068 0.00049 -0.00019 0.00364 D10 -3.13533 0.00000 -0.00141 0.00038 -0.00104 -3.13637 D11 3.12784 0.00000 -0.00008 -0.00026 -0.00033 3.12751 D12 -0.01555 0.00000 -0.00028 -0.00004 -0.00032 -0.01587 D13 -0.00371 0.00000 0.00030 -0.00004 0.00026 -0.00345 D14 3.13608 0.00000 0.00009 0.00018 0.00027 3.13635 D15 -0.00042 -0.00002 0.00005 -0.00061 -0.00056 -0.00098 D16 -3.13431 -0.00004 -0.00160 -0.00132 -0.00292 -3.13723 D17 3.13874 -0.00001 0.00079 -0.00050 0.00029 3.13902 D18 0.00484 -0.00003 -0.00086 -0.00121 -0.00207 0.00277 D19 -0.00311 0.00001 0.00094 0.00027 0.00121 -0.00191 D20 3.14056 0.00001 0.00017 0.00074 0.00091 3.14147 D21 3.13059 0.00004 0.00263 0.00099 0.00362 3.13421 D22 -0.00893 0.00003 0.00186 0.00147 0.00333 -0.00560 D23 0.00325 0.00000 -0.00132 0.00019 -0.00114 0.00211 D24 -3.13719 0.00001 -0.00132 0.00051 -0.00081 -3.13800 D25 -3.14036 0.00000 -0.00057 -0.00027 -0.00085 -3.14121 D26 0.00239 0.00001 -0.00057 0.00004 -0.00052 0.00187 D27 3.10170 0.00001 0.01223 0.00332 0.01555 3.11725 D28 -0.04227 0.00002 0.01386 0.00285 0.01670 -0.02556 D29 -0.03777 0.00000 0.01144 0.00381 0.01524 -0.02253 D30 3.10145 0.00002 0.01307 0.00333 0.01640 3.11785 D31 0.00015 -0.00001 0.00073 -0.00030 0.00042 0.00057 D32 -3.13963 -0.00001 0.00093 -0.00052 0.00041 -3.13922 D33 3.14057 -0.00001 0.00072 -0.00063 0.00009 3.14066 D34 0.00079 -0.00001 0.00093 -0.00085 0.00008 0.00087 D35 3.13500 0.00000 0.00201 0.00056 0.00257 3.13757 D36 -0.00438 -0.00001 0.00049 0.00100 0.00149 -0.00289 D37 -0.01701 0.00001 0.00425 0.00169 0.00594 -0.01106 D38 3.12223 0.00002 0.00587 0.00122 0.00709 3.12933 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.054235 0.001800 NO RMS Displacement 0.009017 0.001200 NO Predicted change in Energy=-1.053252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049956 0.049094 -0.052904 2 6 0 -0.009023 0.007465 1.450533 3 6 0 1.195018 -0.214089 2.117382 4 6 0 1.236727 -0.270235 3.501070 5 6 0 0.083343 -0.107073 4.272920 6 6 0 -1.117207 0.117834 3.596504 7 6 0 -1.163117 0.174501 2.210830 8 1 0 -2.107785 0.352656 1.709127 9 1 0 -2.025491 0.250970 4.172457 10 5 0 0.093696 -0.164579 5.835743 11 8 0 -1.079272 0.035292 6.498885 12 1 0 -0.968392 -0.023386 7.452839 13 8 0 1.210819 -0.405464 6.586690 14 1 0 2.009175 -0.550221 6.075372 15 1 0 2.198971 -0.440978 3.975731 16 1 0 2.105687 -0.341685 1.542131 17 1 0 -1.009198 0.420204 -0.412425 18 1 0 0.737591 0.692808 -0.447940 19 1 0 0.102957 -0.948804 -0.470318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504570 0.000000 3 C 2.515823 1.394090 0.000000 4 C 3.793185 2.415307 1.385455 0.000000 5 C 4.330693 2.826219 2.427678 1.397379 0.000000 6 C 3.802884 2.417735 2.764843 2.387615 1.396224 7 C 2.525736 1.392079 2.391764 2.760753 2.425935 8 H 2.726089 2.142622 3.375853 3.845102 3.403737 9 H 4.668744 3.396220 3.848545 3.371124 2.141371 10 B 5.894273 4.389786 3.878347 2.601611 1.563915 11 O 6.632166 5.160627 4.942890 3.800538 2.515326 12 H 7.562073 6.078570 5.760539 4.532103 3.350378 13 O 6.773506 5.295151 4.473431 3.088690 2.591095 14 H 6.492685 5.076738 4.054815 2.702239 2.674704 15 H 4.639800 3.384222 2.124350 1.086449 2.162336 16 H 2.709915 2.145295 1.084671 2.144211 3.406189 17 H 1.089553 2.154372 3.414795 4.564683 4.839848 18 H 1.091170 2.152052 2.759090 4.095274 4.832636 19 H 1.092436 2.148641 2.903204 4.185428 4.817385 6 7 8 9 10 6 C 0.000000 7 C 1.387592 0.000000 8 H 2.144429 1.084363 0.000000 9 H 1.083710 2.144183 2.466801 0.000000 10 B 2.561296 3.851565 4.705636 2.725832 0.000000 11 O 2.903803 4.291134 4.909210 2.520737 1.362189 12 H 3.861789 5.249356 5.867695 3.457403 1.939836 13 O 3.825540 5.011994 5.947982 4.090615 1.367446 14 H 4.045411 5.052063 6.068660 4.532276 1.968553 15 H 3.384246 3.846729 4.931074 4.285274 2.822804 16 H 3.849500 3.376193 4.273563 4.933202 4.744953 17 H 4.021766 2.639228 2.390071 4.699217 6.371653 18 H 4.486468 3.309137 3.586754 5.401658 6.374511 19 H 4.377848 3.170695 3.366178 5.246437 6.354644 11 12 13 14 15 11 O 0.000000 12 H 0.962167 0.000000 13 O 2.333772 2.375954 0.000000 14 H 3.171859 3.322781 0.959048 0.000000 15 H 4.164134 4.721954 2.791919 2.111030 0.000000 16 H 5.903853 6.669913 5.123713 4.539061 2.437411 17 H 6.922375 7.877869 7.389033 7.221067 5.503626 18 H 7.210527 8.114531 7.135556 6.761334 4.794785 19 H 7.136939 8.048639 7.164072 6.829245 4.941509 16 17 18 19 16 H 0.000000 17 H 3.755433 0.000000 18 H 2.627212 1.768290 0.000000 19 H 2.903355 1.764773 1.760156 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668159 -0.018714 0.010745 2 6 0 2.163683 -0.013222 -0.005170 3 6 0 1.462921 1.191892 -0.016136 4 6 0 0.077520 1.203971 -0.013920 5 6 0 -0.662355 0.018599 -0.001890 6 6 0 0.048015 -1.183383 0.005492 7 6 0 1.435510 -1.199634 0.003550 8 1 0 1.964003 -2.146484 0.007180 9 1 0 -0.502615 -2.116764 0.011447 10 5 0 -2.226090 -0.004967 0.001114 11 8 0 -2.855558 -1.212873 -0.016027 12 1 0 -3.813230 -1.120248 -0.008956 13 8 0 -3.009701 1.115503 0.021332 14 1 0 -2.521686 1.940803 0.043572 15 1 0 -0.424062 2.167618 -0.026971 16 1 0 2.013005 2.126654 -0.027979 17 1 0 4.062150 -1.016884 -0.177811 18 1 0 4.069775 0.657851 -0.745308 19 1 0 4.044466 0.314191 0.980788 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6455383 0.7396647 0.6172826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1667443190 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.03D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000000 0.000002 Ang= -0.02 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546204083 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008549 -0.000006134 -0.000006758 2 6 0.000042700 -0.000003393 0.000009745 3 6 -0.000035906 0.000002402 0.000013772 4 6 0.000053891 0.000013458 -0.000029098 5 6 -0.000103599 -0.000003370 0.000023863 6 6 0.000050494 -0.000028262 -0.000016147 7 6 -0.000008070 0.000008801 0.000006226 8 1 -0.000005982 -0.000009357 0.000002982 9 1 -0.000004021 0.000024247 0.000009911 10 5 -0.000034733 0.000031835 -0.000005930 11 8 0.000020604 0.000000198 -0.000004949 12 1 -0.000000608 0.000001830 -0.000013317 13 8 0.000075351 -0.000028099 -0.000020306 14 1 -0.000031404 0.000015673 0.000017644 15 1 -0.000002376 -0.000036147 0.000005393 16 1 0.000007394 0.000022108 0.000003803 17 1 -0.000000230 0.000010989 0.000003358 18 1 0.000002794 -0.000009553 -0.000004324 19 1 -0.000017752 -0.000007225 0.000004128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103599 RMS 0.000025575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043640 RMS 0.000014825 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 DE= -1.67D-06 DEPred=-1.05D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 1.2000D+00 1.0535D-01 Trust test= 1.59D+00 RLast= 3.51D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00070 0.00571 0.01015 0.01541 0.01856 Eigenvalues --- 0.01990 0.02484 0.02700 0.02815 0.02828 Eigenvalues --- 0.02841 0.02853 0.02874 0.03966 0.07093 Eigenvalues --- 0.07204 0.14915 0.15649 0.15941 0.15999 Eigenvalues --- 0.16000 0.16005 0.16007 0.16020 0.16060 Eigenvalues --- 0.21303 0.22019 0.22951 0.23870 0.24812 Eigenvalues --- 0.25002 0.25086 0.27361 0.30730 0.31232 Eigenvalues --- 0.32194 0.32204 0.32314 0.33296 0.33344 Eigenvalues --- 0.33391 0.33662 0.50128 0.50761 0.50990 Eigenvalues --- 0.56047 0.56596 0.57122 0.59034 0.60155 Eigenvalues --- 0.60490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.38336583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30034 -0.20285 -0.07771 -0.01140 -0.00838 Iteration 1 RMS(Cart)= 0.00573521 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84323 0.00000 0.00001 0.00001 0.00002 2.84325 R2 2.05896 0.00000 0.00002 0.00000 0.00001 2.05897 R3 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06201 R4 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 R5 2.63445 -0.00002 -0.00003 -0.00003 -0.00007 2.63438 R6 2.63065 0.00001 0.00007 0.00000 0.00007 2.63072 R7 2.61813 -0.00002 0.00011 -0.00007 0.00004 2.61817 R8 2.04973 0.00000 -0.00001 0.00001 0.00000 2.04973 R9 2.64066 0.00004 -0.00008 0.00009 0.00001 2.64068 R10 2.05309 0.00001 -0.00006 0.00004 -0.00002 2.05307 R11 2.63848 -0.00004 0.00013 -0.00011 0.00001 2.63850 R12 2.95537 -0.00003 0.00000 -0.00011 -0.00011 2.95526 R13 2.62217 -0.00001 -0.00002 -0.00004 -0.00006 2.62211 R14 2.04792 0.00001 -0.00001 0.00004 0.00003 2.04794 R15 2.04915 0.00000 0.00000 0.00001 0.00000 2.04915 R16 2.57416 -0.00002 -0.00006 -0.00003 -0.00009 2.57408 R17 2.58410 0.00003 -0.00004 0.00012 0.00009 2.58418 R18 1.81823 -0.00001 0.00004 -0.00004 -0.00001 1.81822 R19 1.81234 -0.00004 -0.00001 -0.00009 -0.00011 1.81223 A1 1.94239 -0.00001 -0.00005 -0.00004 -0.00009 1.94230 A2 1.93740 0.00001 0.00005 0.00007 0.00012 1.93751 A3 1.93128 -0.00001 -0.00005 -0.00004 -0.00009 1.93118 A4 1.89129 0.00000 0.00008 -0.00002 0.00006 1.89135 A5 1.88419 0.00000 -0.00004 0.00000 -0.00004 1.88414 A6 1.87499 0.00000 0.00002 0.00004 0.00006 1.87504 A7 2.10119 0.00002 0.00003 0.00011 0.00014 2.10133 A8 2.11750 -0.00002 -0.00006 -0.00010 -0.00017 2.11733 A9 2.06445 0.00000 0.00003 -0.00001 0.00002 2.06447 A10 2.10618 0.00000 -0.00001 0.00002 0.00001 2.10619 A11 2.08304 0.00000 -0.00001 0.00003 0.00002 2.08306 A12 2.09397 -0.00001 0.00002 -0.00005 -0.00003 2.09393 A13 2.12007 -0.00001 -0.00002 -0.00002 -0.00004 2.12003 A14 2.05937 0.00001 0.00012 -0.00006 0.00007 2.05944 A15 2.10373 0.00000 -0.00010 0.00008 -0.00002 2.10371 A16 2.04984 0.00000 0.00004 -0.00002 0.00002 2.04986 A17 2.14386 -0.00004 0.00011 -0.00012 -0.00001 2.14385 A18 2.08948 0.00004 -0.00015 0.00014 -0.00001 2.08947 A19 2.11627 0.00000 -0.00003 0.00004 0.00001 2.11628 A20 2.07485 0.00000 0.00007 -0.00009 -0.00002 2.07484 A21 2.09207 0.00000 -0.00004 0.00004 0.00000 2.09207 A22 2.10956 0.00000 -0.00001 -0.00001 -0.00003 2.10953 A23 2.08204 0.00000 -0.00002 0.00003 0.00001 2.08205 A24 2.09158 0.00000 0.00003 -0.00002 0.00002 2.09160 A25 2.06620 0.00000 0.00028 -0.00018 0.00009 2.06629 A26 2.16598 -0.00004 -0.00003 0.00004 0.00001 2.16599 A27 2.05101 0.00003 -0.00025 0.00015 -0.00011 2.05090 A28 1.95464 0.00000 -0.00032 0.00012 -0.00019 1.95444 A29 1.99749 -0.00001 0.00044 -0.00003 0.00041 1.99790 D1 -2.94765 0.00001 0.00121 0.00182 0.00303 -2.94462 D2 0.20480 0.00001 0.00150 0.00200 0.00351 0.20830 D3 -0.83958 0.00001 0.00131 0.00182 0.00313 -0.83645 D4 2.31287 0.00001 0.00160 0.00200 0.00360 2.31647 D5 1.24057 0.00001 0.00133 0.00188 0.00321 1.24379 D6 -1.89016 0.00002 0.00162 0.00206 0.00368 -1.88648 D7 -3.12742 0.00001 0.00007 0.00040 0.00047 -3.12695 D8 0.01575 0.00001 -0.00040 0.00063 0.00023 0.01598 D9 0.00364 0.00001 -0.00021 0.00022 0.00001 0.00366 D10 -3.13637 0.00001 -0.00068 0.00045 -0.00023 -3.13660 D11 3.12751 0.00000 -0.00011 -0.00026 -0.00037 3.12714 D12 -0.01587 0.00000 -0.00019 -0.00002 -0.00020 -0.01608 D13 -0.00345 0.00000 0.00017 -0.00008 0.00009 -0.00336 D14 3.13635 0.00000 0.00010 0.00016 0.00026 3.13661 D15 -0.00098 -0.00001 -0.00020 -0.00018 -0.00038 -0.00136 D16 -3.13723 -0.00002 -0.00133 -0.00041 -0.00174 -3.13897 D17 3.13902 -0.00001 0.00027 -0.00041 -0.00013 3.13889 D18 0.00277 -0.00002 -0.00086 -0.00064 -0.00150 0.00128 D19 -0.00191 0.00000 0.00064 -0.00002 0.00062 -0.00129 D20 3.14147 0.00001 0.00030 0.00047 0.00077 -3.14095 D21 3.13421 0.00001 0.00180 0.00022 0.00202 3.13623 D22 -0.00560 0.00001 0.00146 0.00070 0.00216 -0.00343 D23 0.00211 0.00000 -0.00068 0.00016 -0.00052 0.00159 D24 -3.13800 0.00001 -0.00056 0.00034 -0.00022 -3.13822 D25 -3.14121 0.00000 -0.00035 -0.00031 -0.00066 3.14132 D26 0.00187 0.00000 -0.00024 -0.00012 -0.00036 0.00151 D27 3.11725 0.00001 0.00783 0.00179 0.00962 3.12687 D28 -0.02556 0.00000 0.00860 0.00143 0.01004 -0.01553 D29 -0.02253 0.00001 0.00749 0.00228 0.00977 -0.01276 D30 3.11785 0.00000 0.00826 0.00192 0.01019 3.12804 D31 0.00057 0.00000 0.00028 -0.00011 0.00017 0.00074 D32 -3.13922 -0.00001 0.00036 -0.00035 0.00000 -3.13922 D33 3.14066 -0.00001 0.00017 -0.00030 -0.00013 3.14053 D34 0.00087 -0.00001 0.00024 -0.00054 -0.00030 0.00057 D35 3.13757 0.00000 0.00133 0.00013 0.00146 3.13903 D36 -0.00289 0.00000 0.00061 0.00046 0.00107 -0.00182 D37 -0.01106 0.00001 0.00333 0.00092 0.00425 -0.00681 D38 3.12933 0.00001 0.00410 0.00056 0.00466 3.13399 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.034277 0.001800 NO RMS Displacement 0.005735 0.001200 NO Predicted change in Energy=-3.821408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049937 0.049568 -0.052908 2 6 0 -0.008877 0.007581 1.450526 3 6 0 1.194657 -0.216667 2.117314 4 6 0 1.236180 -0.273673 3.500993 5 6 0 0.083108 -0.108267 4.272845 6 6 0 -1.117013 0.119025 3.596450 7 6 0 -1.162743 0.176440 2.210833 8 1 0 -2.107068 0.356460 1.709146 9 1 0 -2.025063 0.253722 4.172435 10 5 0 0.093386 -0.165654 5.835614 11 8 0 -1.081211 0.025140 6.498451 12 1 0 -0.969691 -0.031425 7.452453 13 8 0 1.212200 -0.397425 6.586993 14 1 0 2.012736 -0.532082 6.076431 15 1 0 2.197758 -0.448185 3.975611 16 1 0 2.105089 -0.345927 1.542063 17 1 0 -1.007363 0.425694 -0.412085 18 1 0 0.740864 0.689127 -0.448182 19 1 0 0.097535 -0.949140 -0.470356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504580 0.000000 3 C 2.515902 1.394055 0.000000 4 C 3.793257 2.415303 1.385475 0.000000 5 C 4.330676 2.826193 2.427675 1.397386 0.000000 6 C 3.802800 2.417721 2.764842 2.387643 1.396232 7 C 2.525660 1.392116 2.391781 2.760787 2.425922 8 H 2.725950 2.142664 3.375865 3.845139 3.403733 9 H 4.668654 3.396231 3.848556 3.371155 2.141379 10 B 5.894197 4.389700 3.878293 2.601557 1.563856 11 O 6.632076 5.160596 4.942915 3.800571 2.515305 12 H 7.561941 6.078472 5.760419 4.531952 3.350254 13 O 6.773558 5.295126 4.473367 3.088573 2.591089 14 H 6.493207 5.077120 4.055039 2.702349 2.675071 15 H 4.639920 3.384230 2.124401 1.086439 2.162322 16 H 2.710071 2.145274 1.084669 2.144209 3.406180 17 H 1.089560 2.154324 3.414583 4.564513 4.839712 18 H 1.091166 2.152140 2.758290 4.094913 4.832864 19 H 1.092441 2.148586 2.904519 4.186213 4.817181 6 7 8 9 10 6 C 0.000000 7 C 1.387560 0.000000 8 H 2.144412 1.084365 0.000000 9 H 1.083724 2.144166 2.466794 0.000000 10 B 2.561243 3.851484 4.705565 2.725778 0.000000 11 O 2.903740 4.291061 4.909134 2.520606 1.362142 12 H 3.861748 5.249291 5.867679 3.457403 1.939670 13 O 3.825611 5.012031 5.948048 4.090715 1.367491 14 H 4.045933 5.052575 6.069223 4.532825 1.968798 15 H 3.384257 3.846760 4.931110 4.285281 2.822733 16 H 3.849497 3.376218 4.273585 4.933213 4.744895 17 H 4.021743 2.639312 2.390348 4.699267 6.371427 18 H 4.487290 3.310125 3.588237 5.402780 6.374636 19 H 4.376644 3.169228 3.363791 5.244789 6.354457 11 12 13 14 15 11 O 0.000000 12 H 0.962162 0.000000 13 O 2.333695 2.375632 0.000000 14 H 3.171924 3.322494 0.958991 0.000000 15 H 4.164180 4.721743 2.791634 2.110620 0.000000 16 H 5.903895 6.669775 5.123595 4.539127 2.437458 17 H 6.922529 7.877902 7.388577 7.220745 5.503484 18 H 7.212250 8.115740 7.134175 6.758667 4.794368 19 H 7.134629 8.046867 7.166104 6.833911 4.942521 16 17 18 19 16 H 0.000000 17 H 3.755189 0.000000 18 H 2.625552 1.768331 0.000000 19 H 2.905851 1.764755 1.760193 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668157 -0.018774 0.010244 2 6 0 2.163670 -0.013076 -0.005543 3 6 0 1.462877 1.192011 -0.012159 4 6 0 0.077457 1.204048 -0.009240 5 6 0 -0.662343 0.018585 -0.001257 6 6 0 0.048088 -1.183388 0.002099 7 6 0 1.435551 -1.199585 -0.000439 8 1 0 1.964093 -2.146417 0.000027 9 1 0 -0.502519 -2.116812 0.005078 10 5 0 -2.226018 -0.005081 0.001393 11 8 0 -2.855482 -1.213018 -0.008320 12 1 0 -3.813138 -1.120135 -0.003443 13 8 0 -3.009760 1.115466 0.013811 14 1 0 -2.522171 1.941148 0.026944 15 1 0 -0.424209 2.167696 -0.017170 16 1 0 2.012903 2.126838 -0.020922 17 1 0 4.061981 -1.015745 -0.184931 18 1 0 4.069888 0.662780 -0.741248 19 1 0 4.044449 0.307536 0.982537 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6455854 0.7396837 0.6172781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1689502374 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.03D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 0.000000 -0.000010 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546204729 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002412 -0.000006956 -0.000000458 2 6 0.000002924 0.000006698 0.000002683 3 6 -0.000010374 -0.000000846 0.000024155 4 6 0.000018012 -0.000001229 -0.000027778 5 6 -0.000083794 0.000004883 -0.000001387 6 6 0.000038466 -0.000015062 -0.000001088 7 6 0.000009556 -0.000004348 -0.000007669 8 1 -0.000002296 -0.000001555 0.000002642 9 1 0.000002020 0.000010360 0.000004912 10 5 0.000044717 0.000007644 0.000002886 11 8 -0.000004561 0.000003684 0.000009484 12 1 -0.000011485 0.000004627 -0.000003257 13 8 0.000005657 -0.000017187 0.000008580 14 1 -0.000003630 0.000010824 -0.000015867 15 1 0.000006063 -0.000009109 0.000000053 16 1 0.000003417 0.000010997 0.000000825 17 1 0.000002490 0.000010326 0.000001275 18 1 0.000002155 -0.000009398 -0.000002833 19 1 -0.000016927 -0.000004354 0.000002843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083794 RMS 0.000016167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036568 RMS 0.000010261 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 13 DE= -6.45D-07 DEPred=-3.82D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 2.28D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00041 0.00495 0.00947 0.01531 0.01857 Eigenvalues --- 0.01985 0.02474 0.02665 0.02816 0.02830 Eigenvalues --- 0.02843 0.02856 0.02895 0.03957 0.07094 Eigenvalues --- 0.07197 0.14909 0.15614 0.15966 0.15997 Eigenvalues --- 0.16002 0.16005 0.16008 0.16026 0.16519 Eigenvalues --- 0.21499 0.22023 0.22879 0.23917 0.24649 Eigenvalues --- 0.24986 0.25182 0.27502 0.31227 0.31497 Eigenvalues --- 0.32194 0.32204 0.32383 0.33310 0.33343 Eigenvalues --- 0.33397 0.33754 0.49923 0.50624 0.51027 Eigenvalues --- 0.56078 0.56476 0.56962 0.59559 0.59813 Eigenvalues --- 0.60726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.63901352D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95551 -0.83591 -0.12961 0.02531 -0.01529 Iteration 1 RMS(Cart)= 0.00752963 RMS(Int)= 0.00002987 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 0.00000 0.00002 -0.00002 0.00001 2.84325 R2 2.05897 0.00000 0.00001 0.00001 0.00002 2.05899 R3 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 R4 2.06441 0.00000 0.00001 0.00000 0.00001 2.06443 R5 2.63438 0.00000 -0.00008 0.00001 -0.00007 2.63431 R6 2.63072 -0.00001 0.00009 -0.00004 0.00005 2.63077 R7 2.61817 -0.00002 0.00006 -0.00004 0.00002 2.61819 R8 2.04973 0.00000 -0.00001 0.00001 0.00000 2.04973 R9 2.64068 0.00002 0.00001 0.00002 0.00003 2.64070 R10 2.05307 0.00001 -0.00004 0.00002 -0.00002 2.05306 R11 2.63850 -0.00004 0.00004 -0.00006 -0.00002 2.63847 R12 2.95526 0.00000 -0.00007 0.00005 -0.00002 2.95524 R13 2.62211 0.00000 -0.00006 0.00001 -0.00006 2.62205 R14 2.04794 0.00000 0.00002 0.00000 0.00002 2.04796 R15 2.04915 0.00000 0.00000 0.00000 0.00001 2.04916 R16 2.57408 0.00002 -0.00006 0.00007 0.00002 2.57409 R17 2.58418 0.00000 0.00007 -0.00012 -0.00005 2.58413 R18 1.81822 -0.00001 0.00000 -0.00001 0.00000 1.81822 R19 1.81223 0.00000 -0.00012 0.00004 -0.00007 1.81216 A1 1.94230 0.00000 -0.00010 -0.00002 -0.00012 1.94218 A2 1.93751 0.00000 0.00013 0.00004 0.00017 1.93768 A3 1.93118 0.00000 -0.00010 -0.00003 -0.00013 1.93106 A4 1.89135 0.00000 0.00008 -0.00001 0.00006 1.89141 A5 1.88414 0.00000 -0.00005 -0.00002 -0.00007 1.88407 A6 1.87504 0.00000 0.00006 0.00004 0.00009 1.87514 A7 2.10133 0.00001 0.00014 0.00004 0.00018 2.10151 A8 2.11733 -0.00001 -0.00018 -0.00002 -0.00019 2.11714 A9 2.06447 0.00000 0.00003 -0.00002 0.00000 2.06447 A10 2.10619 0.00000 0.00001 0.00001 0.00001 2.10621 A11 2.08306 0.00000 0.00001 0.00001 0.00002 2.08308 A12 2.09393 0.00000 -0.00002 -0.00001 -0.00003 2.09390 A13 2.12003 0.00000 -0.00003 0.00001 -0.00002 2.12002 A14 2.05944 0.00000 0.00007 -0.00003 0.00004 2.05947 A15 2.10371 0.00000 -0.00003 0.00002 -0.00001 2.10370 A16 2.04986 0.00000 0.00001 -0.00002 -0.00001 2.04985 A17 2.14385 -0.00003 0.00003 -0.00010 -0.00006 2.14379 A18 2.08947 0.00003 -0.00004 0.00012 0.00008 2.08955 A19 2.11628 0.00000 0.00001 0.00001 0.00003 2.11631 A20 2.07484 -0.00001 -0.00001 -0.00002 -0.00003 2.07481 A21 2.09207 0.00000 0.00000 0.00001 0.00000 2.09207 A22 2.10953 0.00000 -0.00003 0.00001 -0.00001 2.10952 A23 2.08205 0.00000 0.00000 0.00000 0.00001 2.08206 A24 2.09160 0.00000 0.00003 -0.00002 0.00001 2.09161 A25 2.06629 -0.00001 0.00016 -0.00009 0.00007 2.06637 A26 2.16599 -0.00001 0.00003 -0.00001 0.00001 2.16600 A27 2.05090 0.00003 -0.00018 0.00010 -0.00008 2.05082 A28 1.95444 0.00003 -0.00023 0.00021 -0.00002 1.95442 A29 1.99790 -0.00003 0.00051 -0.00028 0.00022 1.99812 D1 -2.94462 0.00001 0.00325 0.00217 0.00541 -2.93920 D2 0.20830 0.00001 0.00378 0.00231 0.00609 0.21439 D3 -0.83645 0.00001 0.00336 0.00217 0.00553 -0.83092 D4 2.31647 0.00001 0.00389 0.00231 0.00620 2.32268 D5 1.24379 0.00001 0.00345 0.00222 0.00567 1.24945 D6 -1.88648 0.00001 0.00398 0.00236 0.00634 -1.88014 D7 -3.12695 0.00001 0.00048 0.00016 0.00064 -3.12631 D8 0.01598 0.00001 0.00016 0.00026 0.00042 0.01640 D9 0.00366 0.00000 -0.00003 0.00001 -0.00002 0.00364 D10 -3.13660 0.00001 -0.00036 0.00012 -0.00024 -3.13684 D11 3.12714 0.00000 -0.00040 -0.00019 -0.00059 3.12655 D12 -0.01608 0.00000 -0.00024 -0.00014 -0.00038 -0.01646 D13 -0.00336 0.00000 0.00012 -0.00004 0.00007 -0.00329 D14 3.13661 0.00000 0.00028 0.00000 0.00028 3.13689 D15 -0.00136 0.00000 -0.00041 0.00000 -0.00040 -0.00176 D16 -3.13897 0.00000 -0.00200 0.00001 -0.00199 -3.14097 D17 3.13889 -0.00001 -0.00008 -0.00010 -0.00018 3.13871 D18 0.00128 -0.00001 -0.00167 -0.00010 -0.00177 -0.00049 D19 -0.00129 0.00000 0.00074 0.00001 0.00075 -0.00054 D20 -3.14095 0.00000 0.00085 -0.00003 0.00082 -3.14013 D21 3.13623 0.00000 0.00237 0.00001 0.00237 3.13860 D22 -0.00343 0.00000 0.00248 -0.00003 0.00245 -0.00099 D23 0.00159 0.00000 -0.00065 -0.00004 -0.00069 0.00090 D24 -3.13822 0.00000 -0.00033 0.00001 -0.00032 -3.13854 D25 3.14132 0.00000 -0.00076 0.00000 -0.00076 3.14055 D26 0.00151 0.00000 -0.00044 0.00005 -0.00039 0.00112 D27 3.12687 0.00000 0.01102 0.00128 0.01230 3.13917 D28 -0.01553 0.00000 0.01159 0.00113 0.01272 -0.00281 D29 -0.01276 0.00000 0.01114 0.00124 0.01238 -0.00038 D30 3.12804 0.00000 0.01170 0.00109 0.01279 3.14083 D31 0.00074 0.00000 0.00024 0.00006 0.00030 0.00104 D32 -3.13922 0.00000 0.00007 0.00002 0.00009 -3.13913 D33 3.14053 0.00000 -0.00009 0.00001 -0.00008 3.14045 D34 0.00057 -0.00001 -0.00026 -0.00003 -0.00029 0.00028 D35 3.13903 0.00000 0.00222 -0.00025 0.00197 3.14100 D36 -0.00182 0.00000 0.00169 -0.00010 0.00159 -0.00023 D37 -0.00681 0.00001 0.00519 0.00084 0.00603 -0.00078 D38 3.13399 0.00001 0.00575 0.00069 0.00643 3.14042 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.044622 0.001800 NO RMS Displacement 0.007530 0.001200 NO Predicted change in Energy=-3.333082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049898 0.050091 -0.052913 2 6 0 -0.008671 0.007762 1.450510 3 6 0 1.194229 -0.219788 2.117246 4 6 0 1.235499 -0.277828 3.500901 5 6 0 0.082813 -0.109722 4.272772 6 6 0 -1.116751 0.120439 3.596383 7 6 0 -1.162234 0.178834 2.210830 8 1 0 -2.106128 0.361175 1.709164 9 1 0 -2.024525 0.256960 4.172390 10 5 0 0.093075 -0.167126 5.835530 11 8 0 -1.083574 0.011888 6.498029 12 1 0 -0.971465 -0.041921 7.452120 13 8 0 1.213909 -0.387327 6.587325 14 1 0 2.016988 -0.508469 6.077445 15 1 0 2.196280 -0.456825 3.975443 16 1 0 2.104383 -0.351035 1.542005 17 1 0 -1.004420 0.433969 -0.411647 18 1 0 0.745929 0.683105 -0.448623 19 1 0 0.089106 -0.949871 -0.470282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504585 0.000000 3 C 2.516004 1.394017 0.000000 4 C 3.793332 2.415289 1.385486 0.000000 5 C 4.330671 2.826187 2.427684 1.397401 0.000000 6 C 3.802695 2.417707 2.764820 2.387638 1.396220 7 C 2.525549 1.392142 2.391772 2.760787 2.425905 8 H 2.725761 2.142692 3.375856 3.845142 3.403718 9 H 4.668526 3.396233 3.848543 3.371150 2.141357 10 B 5.894182 4.389685 3.878265 2.601514 1.563845 11 O 6.632104 5.160705 4.943007 3.800633 2.515356 12 H 7.561963 6.078549 5.760447 4.531940 3.350277 13 O 6.773574 5.295060 4.473261 3.088441 2.591061 14 H 6.493481 5.077234 4.055051 2.702313 2.675233 15 H 4.640036 3.384218 2.124426 1.086430 2.162320 16 H 2.710276 2.145252 1.084670 2.144200 3.406180 17 H 1.089571 2.154251 3.414199 4.564200 4.839572 18 H 1.091161 2.152258 2.756787 4.094119 4.833205 19 H 1.092448 2.148503 2.906823 4.187619 4.816892 6 7 8 9 10 6 C 0.000000 7 C 1.387529 0.000000 8 H 2.144392 1.084368 0.000000 9 H 1.083732 2.144148 2.466780 0.000000 10 B 2.561279 3.851485 4.705581 2.725824 0.000000 11 O 2.903866 4.291170 4.909262 2.520724 1.362151 12 H 3.861888 5.249405 5.867836 3.457585 1.939662 13 O 3.825642 5.012016 5.948055 4.090780 1.367463 14 H 4.046172 5.052776 6.069451 4.533094 1.968877 15 H 3.384243 3.846757 4.931112 4.285263 2.822644 16 H 3.849476 3.376222 4.273593 4.933201 4.744843 17 H 4.021844 2.639580 2.391004 4.699505 6.371266 18 H 4.488679 3.311806 3.590809 5.404699 6.374926 19 H 4.374634 3.166731 3.359744 5.241973 6.354208 11 12 13 14 15 11 O 0.000000 12 H 0.962161 0.000000 13 O 2.333618 2.375508 0.000000 14 H 3.171930 3.322386 0.958952 0.000000 15 H 4.164202 4.721657 2.791382 2.110267 0.000000 16 H 5.903978 6.669772 5.123428 4.539012 2.437469 17 H 6.923009 7.878223 7.387904 7.219792 5.503140 18 H 7.214817 8.117687 7.132278 6.754628 4.793257 19 H 7.131446 8.044479 7.168783 6.839904 4.944466 16 17 18 19 16 H 0.000000 17 H 3.754683 0.000000 18 H 2.622488 1.768377 0.000000 19 H 2.910197 1.764724 1.760255 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668166 -0.018862 0.009743 2 6 0 2.163676 -0.012907 -0.006031 3 6 0 1.462829 1.192122 -0.007111 4 6 0 0.077400 1.204082 -0.003390 5 6 0 -0.662330 0.018536 -0.000561 6 6 0 0.048187 -1.183376 -0.002291 7 6 0 1.435618 -1.199495 -0.005587 8 1 0 1.964214 -2.146293 -0.009193 9 1 0 -0.502382 -2.116837 -0.003064 10 5 0 -2.225995 -0.005143 0.001744 11 8 0 -2.855524 -1.213095 0.001543 12 1 0 -3.813178 -1.120102 0.003587 13 8 0 -3.009759 1.115419 0.004405 14 1 0 -2.522397 1.941292 0.005459 15 1 0 -0.424339 2.167715 -0.005014 16 1 0 2.012781 2.127023 -0.011961 17 1 0 4.061815 -1.013909 -0.195410 18 1 0 4.070130 0.670196 -0.734742 19 1 0 4.044319 0.297440 0.985399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6456705 0.7396852 0.6172715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1700857227 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.03D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000001 -0.000006 Ang= -0.02 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546205298 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006341 -0.000003948 0.000001494 2 6 -0.000026803 0.000012569 -0.000004978 3 6 0.000017506 0.000003531 0.000021746 4 6 -0.000015252 -0.000014780 -0.000011897 5 6 -0.000040029 0.000009187 -0.000010154 6 6 0.000013182 0.000001936 0.000011907 7 6 0.000015926 -0.000019126 -0.000014993 8 1 0.000000174 0.000007368 0.000002609 9 1 0.000002707 -0.000003816 0.000001178 10 5 0.000032086 -0.000006042 0.000004392 11 8 -0.000008432 0.000005497 -0.000003699 12 1 -0.000011233 0.000003376 -0.000002775 13 8 -0.000005097 -0.000011336 0.000044283 14 1 0.000020462 0.000005345 -0.000037064 15 1 0.000014572 0.000016334 -0.000002621 16 1 -0.000002651 -0.000002969 -0.000000447 17 1 0.000004850 0.000008417 0.000000015 18 1 -0.000000852 -0.000009388 0.000000318 19 1 -0.000017457 -0.000002154 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044283 RMS 0.000014302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038633 RMS 0.000010415 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 13 14 DE= -5.69D-07 DEPred=-3.33D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 3.07D-02 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00023 0.00353 0.00863 0.01514 0.01856 Eigenvalues --- 0.01982 0.02387 0.02791 0.02815 0.02839 Eigenvalues --- 0.02847 0.02867 0.03199 0.03983 0.07096 Eigenvalues --- 0.07192 0.14916 0.15454 0.15910 0.15999 Eigenvalues --- 0.16002 0.16006 0.16012 0.16027 0.16404 Eigenvalues --- 0.21994 0.22137 0.22723 0.23735 0.24405 Eigenvalues --- 0.25003 0.25568 0.27588 0.31233 0.31629 Eigenvalues --- 0.32194 0.32205 0.32464 0.33339 0.33367 Eigenvalues --- 0.33428 0.33853 0.49925 0.50645 0.51040 Eigenvalues --- 0.55755 0.56706 0.56854 0.59495 0.60166 Eigenvalues --- 0.61929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.30727471D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.42628 -1.77790 0.23905 0.19178 -0.07921 Iteration 1 RMS(Cart)= 0.00998447 RMS(Int)= 0.00005400 Iteration 2 RMS(Cart)= 0.00007077 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 0.00000 0.00000 0.00000 0.00000 2.84325 R2 2.05899 0.00000 0.00003 -0.00001 0.00002 2.05901 R3 2.06200 0.00000 -0.00001 -0.00002 -0.00003 2.06197 R4 2.06443 0.00000 0.00002 0.00001 0.00002 2.06445 R5 2.63431 0.00001 -0.00006 0.00001 -0.00005 2.63426 R6 2.63077 -0.00002 0.00004 0.00000 0.00004 2.63080 R7 2.61819 -0.00001 0.00003 -0.00001 0.00001 2.61820 R8 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R9 2.64070 0.00000 -0.00001 0.00005 0.00004 2.64074 R10 2.05306 0.00001 0.00001 -0.00002 -0.00001 2.05304 R11 2.63847 -0.00002 -0.00001 -0.00002 -0.00004 2.63844 R12 2.95524 0.00001 -0.00009 0.00012 0.00004 2.95527 R13 2.62205 0.00001 -0.00006 0.00001 -0.00005 2.62200 R14 2.04796 0.00000 0.00002 0.00000 0.00002 2.04798 R15 2.04916 0.00000 0.00001 0.00001 0.00002 2.04917 R16 2.57409 0.00002 0.00000 -0.00007 -0.00007 2.57402 R17 2.58413 0.00002 -0.00006 0.00008 0.00002 2.58415 R18 1.81822 -0.00001 -0.00001 -0.00001 -0.00002 1.81820 R19 1.81216 0.00003 -0.00003 0.00000 -0.00003 1.81212 A1 1.94218 0.00000 -0.00012 -0.00006 -0.00018 1.94200 A2 1.93768 0.00000 0.00018 0.00005 0.00023 1.93791 A3 1.93106 0.00000 -0.00015 0.00000 -0.00015 1.93090 A4 1.89141 0.00000 0.00007 -0.00001 0.00007 1.89147 A5 1.88407 0.00000 -0.00009 -0.00005 -0.00014 1.88393 A6 1.87514 0.00000 0.00011 0.00007 0.00018 1.87532 A7 2.10151 0.00000 0.00020 0.00003 0.00023 2.10175 A8 2.11714 0.00000 -0.00021 -0.00002 -0.00023 2.11691 A9 2.06447 0.00000 0.00000 -0.00001 -0.00001 2.06446 A10 2.10621 0.00000 0.00003 -0.00003 0.00000 2.10620 A11 2.08308 0.00000 0.00002 0.00000 0.00002 2.08310 A12 2.09390 0.00000 -0.00005 0.00003 -0.00002 2.09388 A13 2.12002 0.00000 -0.00005 0.00006 0.00001 2.12002 A14 2.05947 -0.00001 0.00010 -0.00012 -0.00002 2.05945 A15 2.10370 0.00001 -0.00004 0.00006 0.00002 2.10371 A16 2.04985 0.00000 0.00003 -0.00006 -0.00003 2.04982 A17 2.14379 -0.00001 -0.00012 0.00001 -0.00011 2.14368 A18 2.08955 0.00001 0.00010 0.00004 0.00014 2.08968 A19 2.11631 0.00000 0.00001 0.00002 0.00002 2.11633 A20 2.07481 0.00000 0.00000 -0.00003 -0.00003 2.07478 A21 2.09207 0.00000 -0.00001 0.00001 0.00000 2.09208 A22 2.10952 0.00000 -0.00001 0.00002 0.00001 2.10953 A23 2.08206 0.00000 0.00001 0.00000 0.00001 2.08206 A24 2.09161 0.00000 0.00001 -0.00002 -0.00001 2.09159 A25 2.06637 -0.00004 0.00007 -0.00014 -0.00006 2.06630 A26 2.16600 0.00000 -0.00005 0.00006 0.00001 2.16601 A27 2.05082 0.00004 -0.00002 0.00008 0.00006 2.05087 A28 1.95442 0.00002 -0.00005 0.00015 0.00009 1.95452 A29 1.99812 -0.00004 0.00017 -0.00020 -0.00003 1.99809 D1 -2.93920 0.00001 0.00655 0.00275 0.00930 -2.92990 D2 0.21439 0.00001 0.00735 0.00285 0.01020 0.22459 D3 -0.83092 0.00001 0.00669 0.00273 0.00942 -0.82150 D4 2.32268 0.00001 0.00748 0.00283 0.01032 2.33299 D5 1.24945 0.00001 0.00685 0.00285 0.00970 1.25915 D6 -1.88014 0.00001 0.00764 0.00295 0.01059 -1.86954 D7 -3.12631 0.00000 0.00069 0.00013 0.00082 -3.12549 D8 0.01640 0.00000 0.00039 0.00014 0.00053 0.01693 D9 0.00364 0.00000 -0.00008 0.00003 -0.00005 0.00358 D10 -3.13684 0.00000 -0.00038 0.00004 -0.00034 -3.13718 D11 3.12655 0.00000 -0.00067 -0.00023 -0.00089 3.12566 D12 -0.01646 0.00000 -0.00049 -0.00021 -0.00070 -0.01715 D13 -0.00329 0.00000 0.00011 -0.00013 -0.00002 -0.00330 D14 3.13689 0.00000 0.00028 -0.00011 0.00018 3.13707 D15 -0.00176 0.00000 -0.00044 0.00008 -0.00035 -0.00212 D16 -3.14097 0.00001 -0.00223 0.00011 -0.00212 3.14010 D17 3.13871 0.00000 -0.00014 0.00007 -0.00007 3.13864 D18 -0.00049 0.00001 -0.00193 0.00010 -0.00183 -0.00232 D19 -0.00054 0.00000 0.00090 -0.00010 0.00080 0.00027 D20 -3.14013 0.00000 0.00081 -0.00005 0.00076 -3.13937 D21 3.13860 -0.00001 0.00274 -0.00013 0.00261 3.14122 D22 -0.00099 -0.00001 0.00265 -0.00008 0.00257 0.00158 D23 0.00090 0.00000 -0.00087 0.00000 -0.00087 0.00002 D24 -3.13854 0.00000 -0.00048 0.00001 -0.00047 -3.13900 D25 3.14055 0.00000 -0.00078 -0.00005 -0.00083 3.13972 D26 0.00112 0.00000 -0.00038 -0.00004 -0.00042 0.00070 D27 3.13917 0.00000 0.01452 0.00128 0.01580 -3.12822 D28 -0.00281 0.00000 0.01511 0.00122 0.01633 0.01352 D29 -0.00038 0.00000 0.01442 0.00134 0.01576 0.01538 D30 3.14083 0.00000 0.01501 0.00127 0.01629 -3.12607 D31 0.00104 0.00000 0.00039 0.00011 0.00050 0.00154 D32 -3.13913 0.00000 0.00021 0.00009 0.00030 -3.13883 D33 3.14045 0.00000 -0.00002 0.00011 0.00009 3.14054 D34 0.00028 0.00000 -0.00019 0.00009 -0.00011 0.00018 D35 3.14100 0.00000 0.00246 0.00015 0.00261 -3.13958 D36 -0.00023 0.00000 0.00191 0.00020 0.00211 0.00188 D37 -0.00078 0.00001 0.00695 0.00067 0.00762 0.00684 D38 3.14042 0.00001 0.00754 0.00061 0.00815 -3.13461 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.057693 0.001800 NO RMS Displacement 0.009985 0.001200 NO Predicted change in Energy=-3.186969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049849 0.050621 -0.052901 2 6 0 -0.008381 0.008012 1.450507 3 6 0 1.193758 -0.223512 2.117188 4 6 0 1.234703 -0.282723 3.500810 5 6 0 0.082482 -0.111461 4.272717 6 6 0 -1.116405 0.122108 3.596334 7 6 0 -1.161551 0.181771 2.210849 8 1 0 -2.104904 0.367055 1.709225 9 1 0 -2.023872 0.260681 4.172352 10 5 0 0.092756 -0.169118 5.835484 11 8 0 -1.086433 -0.005543 6.497380 12 1 0 -0.973868 -0.055812 7.451601 13 8 0 1.216098 -0.374355 6.587789 14 1 0 2.021989 -0.477939 6.078513 15 1 0 2.194571 -0.466856 3.975221 16 1 0 2.103561 -0.357219 1.541956 17 1 0 -0.999729 0.446434 -0.411021 18 1 0 0.753646 0.673370 -0.449359 19 1 0 0.075974 -0.951203 -0.470019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504583 0.000000 3 C 2.516146 1.393988 0.000000 4 C 3.793422 2.415270 1.385494 0.000000 5 C 4.330676 2.826199 2.427715 1.397421 0.000000 6 C 3.802574 2.417707 2.764811 2.387618 1.396201 7 C 2.525400 1.392161 2.391758 2.760759 2.425882 8 H 2.725522 2.142721 3.375851 3.845122 3.403693 9 H 4.668367 3.396246 3.848544 3.371138 2.141329 10 B 5.894209 4.389718 3.878259 2.601471 1.563864 11 O 6.632031 5.160747 4.942962 3.800518 2.515294 12 H 7.561924 6.078599 5.760442 4.531890 3.350265 13 O 6.773624 5.295018 4.473201 3.088394 2.591091 14 H 6.493545 5.077105 4.054973 2.702310 2.675237 15 H 4.640148 3.384181 2.124414 1.086424 2.162344 16 H 2.710549 2.145240 1.084670 2.144195 3.406202 17 H 1.089583 2.154129 3.413510 4.563637 4.839404 18 H 1.091147 2.152413 2.754135 4.092599 4.833676 19 H 1.092460 2.148401 2.910775 4.190107 4.816509 6 7 8 9 10 6 C 0.000000 7 C 1.387504 0.000000 8 H 2.144367 1.084376 0.000000 9 H 1.083742 2.144136 2.466754 0.000000 10 B 2.561381 3.851543 4.705656 2.725958 0.000000 11 O 2.904008 4.291279 4.909434 2.520997 1.362112 12 H 3.862002 5.249491 5.867959 3.457767 1.939680 13 O 3.825682 5.011994 5.948035 4.090845 1.367473 14 H 4.046083 5.052620 6.069262 4.532991 1.968852 15 H 3.384227 3.846723 4.931088 4.285258 2.822562 16 H 3.849467 3.376223 4.273608 4.933202 4.744797 17 H 4.022151 2.640159 2.392312 4.700073 6.371127 18 H 4.490948 3.314568 3.595083 5.407877 6.375407 19 H 4.371383 3.162617 3.353079 5.237330 6.353842 11 12 13 14 15 11 O 0.000000 12 H 0.962152 0.000000 13 O 2.333633 2.375624 0.000000 14 H 3.171892 3.322457 0.958933 0.000000 15 H 4.164023 4.721565 2.791321 2.110390 0.000000 16 H 5.903894 6.669731 5.123310 4.538896 2.437433 17 H 6.923714 7.878690 7.386943 7.217985 5.502434 18 H 7.218310 8.120418 7.129729 6.748876 4.790959 19 H 7.126718 8.040893 7.172536 6.847936 4.948051 16 17 18 19 16 H 0.000000 17 H 3.753716 0.000000 18 H 2.617197 1.768416 0.000000 19 H 2.917528 1.764655 1.760371 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668166 -0.018945 0.009297 2 6 0 2.163680 -0.012677 -0.006646 3 6 0 1.462742 1.192252 -0.000657 4 6 0 0.077306 1.204064 0.003916 5 6 0 -0.662339 0.018443 0.000179 6 6 0 0.048299 -1.183348 -0.008035 7 6 0 1.435705 -1.199325 -0.012293 8 1 0 1.964369 -2.146059 -0.021273 9 1 0 -0.502200 -2.116846 -0.013531 10 5 0 -2.226023 -0.005203 0.002228 11 8 0 -2.855470 -1.213094 0.014281 12 1 0 -3.813131 -1.120253 0.012734 13 8 0 -3.009792 1.115329 -0.007517 14 1 0 -2.522435 1.941059 -0.021910 15 1 0 -0.424486 2.167643 0.009943 16 1 0 2.012590 2.127226 -0.000372 17 1 0 4.061623 -1.010847 -0.210958 18 1 0 4.070523 0.681379 -0.724362 19 1 0 4.044006 0.282057 0.989915 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6456759 0.7396797 0.6172777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1705771288 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.04D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 0.000001 -0.000010 Ang= -0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546205730 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013962 -0.000001636 -0.000001008 2 6 -0.000032774 0.000014174 -0.000009600 3 6 0.000026917 0.000012509 0.000005961 4 6 -0.000042514 -0.000020937 0.000012998 5 6 0.000035347 0.000004466 -0.000013842 6 6 -0.000020269 0.000014013 0.000015460 7 6 0.000011207 -0.000030491 -0.000011332 8 1 0.000002689 0.000013430 0.000002261 9 1 0.000002530 -0.000016535 -0.000003449 10 5 0.000041027 -0.000017535 -0.000013772 11 8 -0.000033180 0.000011973 0.000003683 12 1 -0.000007449 -0.000001242 0.000005555 13 8 -0.000027945 -0.000002889 0.000054892 14 1 0.000037950 0.000001045 -0.000053627 15 1 0.000020064 0.000033197 0.000003234 16 1 -0.000007967 -0.000013689 -0.000000023 17 1 0.000006218 0.000007271 -0.000000757 18 1 -0.000006236 -0.000007416 0.000004673 19 1 -0.000019576 0.000000294 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054892 RMS 0.000020034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058107 RMS 0.000012929 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 13 14 15 DE= -4.32D-07 DEPred=-3.19D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.23D-02 DXMaxT set to 7.14D-01 ITU= 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00018 0.00217 0.00802 0.01493 0.01853 Eigenvalues --- 0.01984 0.02354 0.02802 0.02814 0.02839 Eigenvalues --- 0.02849 0.02870 0.03596 0.04073 0.07102 Eigenvalues --- 0.07190 0.14986 0.15083 0.15876 0.16000 Eigenvalues --- 0.16003 0.16007 0.16020 0.16028 0.16232 Eigenvalues --- 0.22013 0.22203 0.22605 0.23512 0.24395 Eigenvalues --- 0.25003 0.25593 0.27783 0.31234 0.31724 Eigenvalues --- 0.32195 0.32206 0.32517 0.33340 0.33385 Eigenvalues --- 0.33497 0.33894 0.50201 0.51001 0.51094 Eigenvalues --- 0.55703 0.56804 0.57047 0.59563 0.60374 Eigenvalues --- 0.63609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.03066429D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80831 -0.06852 -1.15713 0.31473 0.10261 Iteration 1 RMS(Cart)= 0.01124764 RMS(Int)= 0.00007444 Iteration 2 RMS(Cart)= 0.00009175 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 0.00000 -0.00001 0.00000 0.00000 2.84325 R2 2.05901 0.00000 0.00002 0.00000 0.00002 2.05904 R3 2.06197 -0.00001 -0.00003 -0.00003 -0.00005 2.06191 R4 2.06445 0.00000 0.00002 0.00002 0.00004 2.06449 R5 2.63426 0.00002 -0.00006 0.00001 -0.00005 2.63421 R6 2.63080 -0.00001 0.00002 0.00001 0.00003 2.63083 R7 2.61820 0.00000 -0.00001 0.00002 0.00001 2.61821 R8 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R9 2.64074 -0.00003 0.00005 0.00002 0.00007 2.64081 R10 2.05304 0.00001 0.00001 0.00000 0.00001 2.05305 R11 2.63844 0.00001 -0.00007 -0.00001 -0.00008 2.63836 R12 2.95527 0.00000 0.00003 0.00002 0.00005 2.95532 R13 2.62200 0.00001 -0.00005 0.00001 -0.00004 2.62196 R14 2.04798 -0.00001 0.00002 0.00001 0.00003 2.04801 R15 2.04917 0.00000 0.00001 0.00001 0.00003 2.04920 R16 2.57402 0.00004 0.00000 -0.00009 -0.00009 2.57393 R17 2.58415 0.00001 -0.00004 0.00001 -0.00003 2.58412 R18 1.81820 0.00000 -0.00002 0.00000 -0.00002 1.81818 R19 1.81212 0.00006 -0.00002 0.00002 0.00000 1.81212 A1 1.94200 0.00000 -0.00018 -0.00010 -0.00028 1.94172 A2 1.93791 0.00000 0.00025 0.00006 0.00031 1.93822 A3 1.93090 0.00000 -0.00017 0.00001 -0.00016 1.93074 A4 1.89147 0.00000 0.00006 -0.00003 0.00003 1.89150 A5 1.88393 -0.00001 -0.00014 -0.00008 -0.00022 1.88372 A6 1.87532 0.00000 0.00019 0.00015 0.00033 1.87565 A7 2.10175 0.00000 0.00025 0.00008 0.00034 2.10208 A8 2.11691 0.00001 -0.00024 -0.00008 -0.00033 2.11658 A9 2.06446 0.00000 -0.00002 0.00000 -0.00002 2.06444 A10 2.10620 0.00000 0.00001 -0.00001 0.00000 2.10620 A11 2.08310 0.00000 0.00003 0.00002 0.00004 2.08314 A12 2.09388 0.00000 -0.00004 0.00000 -0.00004 2.09384 A13 2.12002 0.00000 0.00000 0.00001 0.00001 2.12003 A14 2.05945 0.00000 -0.00003 0.00003 0.00000 2.05945 A15 2.10371 0.00000 0.00003 -0.00004 -0.00001 2.10370 A16 2.04982 0.00000 -0.00003 0.00001 -0.00003 2.04980 A17 2.14368 0.00000 -0.00016 -0.00014 -0.00030 2.14338 A18 2.08968 -0.00001 0.00019 0.00013 0.00032 2.09001 A19 2.11633 -0.00001 0.00003 -0.00002 0.00001 2.11634 A20 2.07478 0.00000 -0.00004 0.00004 -0.00001 2.07477 A21 2.09208 0.00000 0.00001 -0.00002 -0.00001 2.09207 A22 2.10953 0.00000 0.00001 0.00002 0.00003 2.10955 A23 2.08206 0.00000 0.00001 0.00001 0.00002 2.08208 A24 2.09159 0.00000 -0.00002 -0.00003 -0.00005 2.09155 A25 2.06630 -0.00002 -0.00010 0.00008 -0.00002 2.06628 A26 2.16601 -0.00001 0.00000 -0.00024 -0.00024 2.16577 A27 2.05087 0.00004 0.00010 0.00016 0.00026 2.05113 A28 1.95452 0.00002 0.00019 0.00009 0.00028 1.95479 A29 1.99809 -0.00005 -0.00013 -0.00042 -0.00055 1.99754 D1 -2.92990 0.00001 0.00996 0.00411 0.01407 -2.91583 D2 0.22459 0.00001 0.01092 0.00423 0.01515 0.23974 D3 -0.82150 0.00001 0.01008 0.00404 0.01412 -0.80738 D4 2.33299 0.00001 0.01104 0.00416 0.01520 2.34819 D5 1.25915 0.00001 0.01036 0.00427 0.01463 1.27379 D6 -1.86954 0.00001 0.01133 0.00439 0.01571 -1.85383 D7 -3.12549 0.00000 0.00090 0.00018 0.00108 -3.12442 D8 0.01693 0.00000 0.00069 0.00014 0.00083 0.01776 D9 0.00358 0.00000 -0.00004 0.00007 0.00003 0.00361 D10 -3.13718 0.00000 -0.00025 0.00003 -0.00022 -3.13740 D11 3.12566 0.00000 -0.00097 -0.00021 -0.00118 3.12448 D12 -0.01715 0.00000 -0.00073 -0.00027 -0.00100 -0.01816 D13 -0.00330 0.00000 -0.00003 -0.00010 -0.00013 -0.00343 D14 3.13707 0.00000 0.00021 -0.00016 0.00005 3.13712 D15 -0.00212 0.00001 -0.00037 -0.00002 -0.00039 -0.00250 D16 3.14010 0.00002 -0.00216 0.00006 -0.00210 3.13800 D17 3.13864 0.00001 -0.00016 0.00002 -0.00014 3.13851 D18 -0.00232 0.00002 -0.00195 0.00010 -0.00185 -0.00417 D19 0.00027 0.00000 0.00082 -0.00001 0.00081 0.00108 D20 -3.13937 -0.00001 0.00081 -0.00015 0.00065 -3.13872 D21 3.14122 -0.00001 0.00265 -0.00009 0.00257 -3.13940 D22 0.00158 -0.00002 0.00264 -0.00023 0.00241 0.00399 D23 0.00002 0.00000 -0.00089 -0.00002 -0.00091 -0.00089 D24 -3.13900 0.00000 -0.00044 0.00004 -0.00039 -3.13940 D25 3.13972 0.00000 -0.00087 0.00012 -0.00076 3.13896 D26 0.00070 0.00000 -0.00043 0.00018 -0.00024 0.00045 D27 -3.12822 0.00000 0.01626 0.00029 0.01655 -3.11166 D28 0.01352 0.00000 0.01671 0.00046 0.01717 0.03069 D29 0.01538 -0.00001 0.01625 0.00014 0.01639 0.03177 D30 -3.12607 0.00000 0.01669 0.00032 0.01701 -3.10906 D31 0.00154 0.00001 0.00051 0.00008 0.00059 0.00213 D32 -3.13883 0.00001 0.00027 0.00014 0.00041 -3.13842 D33 3.14054 0.00001 0.00006 0.00001 0.00007 3.14061 D34 0.00018 0.00001 -0.00018 0.00007 -0.00011 0.00006 D35 -3.13958 0.00000 0.00269 0.00013 0.00282 -3.13676 D36 0.00188 0.00000 0.00228 -0.00003 0.00224 0.00412 D37 0.00684 0.00000 0.00824 -0.00033 0.00791 0.01475 D38 -3.13461 0.00000 0.00868 -0.00016 0.00852 -3.12609 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.061737 0.001800 NO RMS Displacement 0.011249 0.001200 NO Predicted change in Energy=-2.435229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049728 0.050994 -0.052845 2 6 0 -0.007943 0.008347 1.450552 3 6 0 1.193425 -0.226828 2.117289 4 6 0 1.233915 -0.287261 3.500875 5 6 0 0.082030 -0.113177 4.272718 6 6 0 -1.116146 0.123501 3.596243 7 6 0 -1.160811 0.184513 2.210825 8 1 0 -2.103615 0.372604 1.709182 9 1 0 -2.023402 0.263932 4.172177 10 5 0 0.092434 -0.171343 5.835490 11 8 0 -1.089177 -0.024495 6.496891 12 1 0 -0.976262 -0.071062 7.451247 13 8 0 1.218470 -0.360549 6.587943 14 1 0 2.026559 -0.445269 6.078665 15 1 0 2.192850 -0.476248 3.975277 16 1 0 2.102987 -0.362665 1.542175 17 1 0 -0.993033 0.462929 -0.410201 18 1 0 0.763961 0.659567 -0.450448 19 1 0 0.058035 -0.953178 -0.469425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504582 0.000000 3 C 2.516366 1.393962 0.000000 4 C 3.793558 2.415248 1.385497 0.000000 5 C 4.330682 2.826214 2.427754 1.397457 0.000000 6 C 3.802414 2.417720 2.764807 2.387594 1.396159 7 C 2.525180 1.392177 2.391731 2.760709 2.425834 8 H 2.725184 2.142759 3.375848 3.845087 3.403636 9 H 4.668141 3.396269 3.848557 3.371138 2.141299 10 B 5.894246 4.389766 3.878180 2.601315 1.563889 11 O 6.632133 5.160977 4.942886 3.800251 2.515261 12 H 7.562061 6.078840 5.760461 4.531783 3.350344 13 O 6.773312 5.294616 4.472724 3.087976 2.590937 14 H 6.492508 5.075864 4.053927 2.701527 2.674495 15 H 4.640356 3.384163 2.124424 1.086430 2.162372 16 H 2.710975 2.145243 1.084670 2.144173 3.406226 17 H 1.089595 2.153937 3.412413 4.562740 4.839151 18 H 1.091118 2.152609 2.750166 4.090269 4.834300 19 H 1.092481 2.148300 2.916811 4.193975 4.816025 6 7 8 9 10 6 C 0.000000 7 C 1.387480 0.000000 8 H 2.144329 1.084391 0.000000 9 H 1.083759 2.144125 2.466695 0.000000 10 B 2.561606 3.851682 4.705839 2.726323 0.000000 11 O 2.904546 4.291756 4.910084 2.521956 1.362065 12 H 3.862444 5.249895 5.868481 3.458472 1.939804 13 O 3.825572 5.011709 5.947778 4.090921 1.367458 14 H 4.045060 5.051350 6.067918 4.532091 1.968504 15 H 3.384202 3.846679 4.931059 4.285256 2.822252 16 H 3.849464 3.376222 4.273642 4.933216 4.744626 17 H 4.022681 2.641106 2.394439 4.701004 6.370964 18 H 4.494205 3.318554 3.601298 5.412447 6.376079 19 H 4.366646 3.156528 3.343166 5.230507 6.353299 11 12 13 14 15 11 O 0.000000 12 H 0.962141 0.000000 13 O 2.333765 2.376120 0.000000 14 H 3.171715 3.322792 0.958931 0.000000 15 H 4.163451 4.721209 2.790847 2.110179 0.000000 16 H 5.903683 6.669628 5.122709 4.537885 2.437408 17 H 6.924936 7.879580 7.385314 7.214439 5.501301 18 H 7.222713 8.123976 7.126441 6.741227 4.787363 19 H 7.120962 8.036476 7.176647 6.856423 4.953814 16 17 18 19 16 H 0.000000 17 H 3.752161 0.000000 18 H 2.609310 1.768421 0.000000 19 H 2.928664 1.764542 1.760580 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668132 -0.018996 0.009076 2 6 0 2.163655 -0.012367 -0.007344 3 6 0 1.462526 1.192362 0.005987 4 6 0 0.077088 1.203901 0.011433 5 6 0 -0.662382 0.018170 0.000843 6 6 0 0.048463 -1.183385 -0.014156 7 6 0 1.435844 -1.199085 -0.019430 8 1 0 1.964632 -2.145695 -0.034116 9 1 0 -0.501877 -2.116953 -0.024670 10 5 0 -2.226094 -0.005281 0.002796 11 8 0 -2.855632 -1.212875 0.027697 12 1 0 -3.813293 -1.120293 0.022428 13 8 0 -3.009459 1.115329 -0.019879 14 1 0 -2.521424 1.940215 -0.050440 15 1 0 -0.424870 2.167319 0.025313 16 1 0 2.012173 2.127438 0.011567 17 1 0 4.061379 -1.006334 -0.231209 18 1 0 4.071099 0.696050 -0.709858 19 1 0 4.043420 0.261429 0.996008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6455668 0.7396817 0.6173139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1733632960 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.05D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 0.000003 -0.000002 Ang= -0.04 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546205730 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022591 0.000005212 -0.000003607 2 6 -0.000020837 0.000012514 -0.000013633 3 6 0.000033003 0.000022119 -0.000026683 4 6 -0.000080686 -0.000018390 0.000057210 5 6 0.000143436 -0.000019683 -0.000018248 6 6 -0.000070199 0.000035652 0.000009066 7 6 -0.000007700 -0.000041914 0.000004268 8 1 0.000006808 0.000018301 0.000000830 9 1 0.000003626 -0.000032678 -0.000008022 10 5 0.000015643 -0.000011196 -0.000040641 11 8 -0.000060574 0.000017733 0.000006463 12 1 0.000005076 -0.000008550 0.000012285 13 8 -0.000028806 0.000009595 0.000071774 14 1 0.000061194 -0.000014530 -0.000056301 15 1 0.000021780 0.000048024 0.000001932 16 1 -0.000014721 -0.000025412 -0.000000548 17 1 0.000007313 0.000007978 -0.000002222 18 1 -0.000014870 -0.000008179 0.000011687 19 1 -0.000022077 0.000003405 -0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143436 RMS 0.000034766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079753 RMS 0.000019152 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -3.72D-10 DEPred=-2.44D-07 R= 1.53D-03 Trust test= 1.53D-03 RLast= 5.12D-02 DXMaxT set to 3.57D-01 ITU= -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00025 0.00156 0.00798 0.01454 0.01850 Eigenvalues --- 0.01983 0.02353 0.02806 0.02821 0.02840 Eigenvalues --- 0.02847 0.02870 0.03494 0.04218 0.07112 Eigenvalues --- 0.07181 0.14762 0.15112 0.15879 0.16000 Eigenvalues --- 0.16003 0.16010 0.16022 0.16029 0.16165 Eigenvalues --- 0.22019 0.22128 0.22914 0.23519 0.24484 Eigenvalues --- 0.25017 0.25635 0.27760 0.31232 0.31746 Eigenvalues --- 0.32195 0.32213 0.32529 0.33339 0.33388 Eigenvalues --- 0.33545 0.33901 0.50294 0.51026 0.51605 Eigenvalues --- 0.55954 0.56776 0.57356 0.59547 0.60504 Eigenvalues --- 0.65714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.03668961D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.35052 1.97118 -0.36903 -2.16585 1.21318 Iteration 1 RMS(Cart)= 0.00695751 RMS(Int)= 0.00003380 Iteration 2 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 0.00000 -0.00002 0.00001 -0.00001 2.84324 R2 2.05904 -0.00001 0.00002 0.00001 0.00002 2.05906 R3 2.06191 -0.00002 0.00000 -0.00003 -0.00003 2.06188 R4 2.06449 0.00000 0.00001 0.00004 0.00004 2.06453 R5 2.63421 0.00002 -0.00003 0.00001 -0.00002 2.63419 R6 2.63083 0.00000 -0.00001 0.00000 0.00000 2.63083 R7 2.61821 0.00003 -0.00001 -0.00003 -0.00004 2.61817 R8 2.04973 -0.00001 0.00001 0.00001 0.00001 2.04974 R9 2.64081 -0.00007 0.00002 0.00009 0.00011 2.64092 R10 2.05305 0.00001 -0.00002 0.00003 0.00002 2.05307 R11 2.63836 0.00006 -0.00003 -0.00009 -0.00012 2.63824 R12 2.95532 -0.00001 0.00013 -0.00006 0.00007 2.95540 R13 2.62196 0.00000 -0.00002 0.00000 -0.00002 2.62194 R14 2.04801 -0.00001 -0.00001 0.00006 0.00004 2.04805 R15 2.04920 0.00000 0.00000 0.00003 0.00004 2.04924 R16 2.57393 0.00006 0.00008 -0.00023 -0.00014 2.57379 R17 2.58412 0.00003 -0.00011 0.00011 0.00000 2.58412 R18 1.81818 0.00001 0.00000 -0.00004 -0.00004 1.81814 R19 1.81212 0.00008 0.00001 -0.00003 -0.00001 1.81210 A1 1.94172 0.00000 -0.00006 -0.00018 -0.00024 1.94148 A2 1.93822 -0.00001 0.00013 0.00011 0.00024 1.93846 A3 1.93074 0.00001 -0.00011 0.00000 -0.00011 1.93063 A4 1.89150 0.00000 0.00006 -0.00007 -0.00001 1.89149 A5 1.88372 -0.00001 -0.00006 -0.00011 -0.00017 1.88355 A6 1.87565 0.00001 0.00005 0.00025 0.00029 1.87595 A7 2.10208 0.00000 0.00009 0.00018 0.00027 2.10236 A8 2.11658 0.00001 -0.00008 -0.00017 -0.00025 2.11633 A9 2.06444 0.00000 -0.00002 -0.00001 -0.00003 2.06441 A10 2.10620 0.00000 0.00000 -0.00001 -0.00001 2.10619 A11 2.08314 0.00000 0.00000 0.00005 0.00005 2.08319 A12 2.09384 0.00000 0.00001 -0.00004 -0.00004 2.09380 A13 2.12003 0.00000 0.00004 -0.00001 0.00003 2.12006 A14 2.05945 -0.00001 -0.00008 0.00004 -0.00004 2.05942 A15 2.10370 0.00000 0.00004 -0.00003 0.00001 2.10371 A16 2.04980 0.00001 -0.00006 0.00001 -0.00004 2.04975 A17 2.14338 0.00003 0.00000 -0.00033 -0.00033 2.14305 A18 2.09001 -0.00004 0.00006 0.00032 0.00038 2.09038 A19 2.11634 -0.00001 0.00003 -0.00001 0.00002 2.11637 A20 2.07477 0.00001 -0.00004 0.00002 -0.00002 2.07474 A21 2.09207 0.00000 0.00001 -0.00001 0.00000 2.09207 A22 2.10955 0.00000 0.00001 0.00002 0.00003 2.10959 A23 2.08208 0.00000 -0.00001 0.00004 0.00003 2.08212 A24 2.09155 0.00000 0.00000 -0.00006 -0.00007 2.09148 A25 2.06628 -0.00002 -0.00011 0.00000 -0.00011 2.06617 A26 2.16577 0.00000 0.00016 -0.00040 -0.00025 2.16553 A27 2.05113 0.00002 -0.00005 0.00041 0.00036 2.05149 A28 1.95479 0.00000 0.00016 0.00022 0.00038 1.95518 A29 1.99754 -0.00003 0.00003 -0.00079 -0.00076 1.99678 D1 -2.91583 0.00002 0.00463 0.00686 0.01150 -2.90433 D2 0.23974 0.00001 0.00519 0.00703 0.01221 0.25195 D3 -0.80738 0.00001 0.00475 0.00673 0.01148 -0.79589 D4 2.34819 0.00000 0.00530 0.00690 0.01220 2.36039 D5 1.27379 0.00002 0.00482 0.00712 0.01194 1.28572 D6 -1.85383 0.00001 0.00537 0.00728 0.01265 -1.84118 D7 -3.12442 -0.00001 0.00042 0.00047 0.00089 -3.12353 D8 0.01776 -0.00001 0.00028 0.00060 0.00088 0.01863 D9 0.00361 -0.00001 -0.00012 0.00031 0.00019 0.00380 D10 -3.13740 -0.00001 -0.00026 0.00044 0.00018 -3.13722 D11 3.12448 0.00000 -0.00052 -0.00037 -0.00090 3.12358 D12 -0.01816 0.00000 -0.00039 -0.00038 -0.00077 -0.01892 D13 -0.00343 0.00000 0.00002 -0.00022 -0.00020 -0.00363 D14 3.13712 -0.00001 0.00015 -0.00022 -0.00007 3.13705 D15 -0.00250 0.00001 -0.00014 -0.00012 -0.00026 -0.00277 D16 3.13800 0.00003 -0.00122 0.00022 -0.00100 3.13700 D17 3.13851 0.00001 0.00000 -0.00025 -0.00025 3.13825 D18 -0.00417 0.00002 -0.00108 0.00009 -0.00099 -0.00517 D19 0.00108 0.00000 0.00049 -0.00017 0.00033 0.00140 D20 -3.13872 0.00000 0.00043 -0.00012 0.00031 -3.13841 D21 -3.13940 -0.00002 0.00160 -0.00051 0.00108 -3.13832 D22 0.00399 -0.00002 0.00153 -0.00047 0.00107 0.00506 D23 -0.00089 0.00000 -0.00060 0.00026 -0.00033 -0.00122 D24 -3.13940 -0.00001 -0.00040 0.00042 0.00002 -3.13938 D25 3.13896 0.00000 -0.00053 0.00021 -0.00032 3.13865 D26 0.00045 -0.00001 -0.00034 0.00037 0.00004 0.00049 D27 -3.11166 -0.00001 0.01018 -0.00095 0.00923 -3.10243 D28 0.03069 -0.00001 0.01037 -0.00113 0.00924 0.03993 D29 0.03177 -0.00001 0.01012 -0.00090 0.00922 0.04099 D30 -3.10906 -0.00001 0.01031 -0.00108 0.00922 -3.09984 D31 0.00213 0.00001 0.00035 -0.00007 0.00028 0.00241 D32 -3.13842 0.00001 0.00022 -0.00007 0.00015 -3.13827 D33 3.14061 0.00001 0.00016 -0.00023 -0.00008 3.14053 D34 0.00006 0.00002 0.00002 -0.00023 -0.00021 -0.00015 D35 -3.13676 0.00000 0.00172 -0.00008 0.00164 -3.13512 D36 0.00412 0.00000 0.00154 0.00009 0.00163 0.00576 D37 0.01475 -0.00001 0.00553 -0.00167 0.00385 0.01860 D38 -3.12609 -0.00001 0.00571 -0.00186 0.00386 -3.12223 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.033935 0.001800 NO RMS Displacement 0.006958 0.001200 NO Predicted change in Energy=-2.382025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049640 0.050946 -0.052779 2 6 0 -0.007595 0.008620 1.450614 3 6 0 1.193400 -0.228022 2.117484 4 6 0 1.233532 -0.289134 3.501029 5 6 0 0.081678 -0.113985 4.272779 6 6 0 -1.116072 0.124065 3.596164 7 6 0 -1.160384 0.185772 2.210775 8 1 0 -2.102938 0.375081 1.709078 9 1 0 -2.023286 0.265361 4.171995 10 5 0 0.092317 -0.172574 5.835572 11 8 0 -1.090566 -0.035607 6.496663 12 1 0 -0.977700 -0.080049 7.451105 13 8 0 1.219932 -0.352813 6.587861 14 1 0 2.028675 -0.427311 6.078038 15 1 0 2.192038 -0.480217 3.975480 16 1 0 2.102979 -0.364487 1.542532 17 1 0 -0.987846 0.474823 -0.409629 18 1 0 0.771495 0.648724 -0.451403 19 1 0 0.044526 -0.954878 -0.468729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504577 0.000000 3 C 2.516548 1.393953 0.000000 4 C 3.793645 2.415214 1.385476 0.000000 5 C 4.330693 2.826237 2.427803 1.397513 0.000000 6 C 3.802290 2.417732 2.764800 2.387556 1.396095 7 C 2.524997 1.392174 2.391700 2.760639 2.425785 8 H 2.724929 2.142792 3.375852 3.845037 3.403571 9 H 4.667972 3.396297 3.848573 3.371131 2.141246 10 B 5.894302 4.389837 3.878098 2.601163 1.563928 11 O 6.632210 5.161142 4.942746 3.799938 2.515146 12 H 7.562192 6.079051 5.760477 4.531707 3.350402 13 O 6.772956 5.294219 4.472197 3.087518 2.590804 14 H 6.491151 5.074395 4.052578 2.700429 2.673561 15 H 4.640488 3.384124 2.124389 1.086439 2.162436 16 H 2.711341 2.145269 1.084677 2.144137 3.406266 17 H 1.089607 2.153774 3.411470 4.561951 4.838959 18 H 1.091101 2.152762 2.746974 4.088371 4.834818 19 H 1.092504 2.148238 2.921768 4.197134 4.815639 6 7 8 9 10 6 C 0.000000 7 C 1.387470 0.000000 8 H 2.144296 1.084410 0.000000 9 H 1.083782 2.144136 2.466646 0.000000 10 B 2.561865 3.851861 4.706063 2.726730 0.000000 11 O 2.905003 4.292170 4.910655 2.522822 1.361989 12 H 3.862821 5.250248 5.868916 3.459064 1.939960 13 O 3.825516 5.011473 5.947589 4.091089 1.367457 14 H 4.043903 5.049920 6.066455 4.531135 1.968035 15 H 3.384173 3.846617 4.931017 4.285261 2.821952 16 H 3.849464 3.376221 4.273691 4.933238 4.744447 17 H 4.023164 2.641938 2.396310 4.701839 6.370904 18 H 4.496773 3.321697 3.606234 5.416047 6.376666 19 H 4.362850 3.151608 3.335152 5.225050 6.352834 11 12 13 14 15 11 O 0.000000 12 H 0.962120 0.000000 13 O 2.333953 2.376800 0.000000 14 H 3.171490 3.323282 0.958924 0.000000 15 H 4.162875 4.720947 2.790296 2.109558 0.000000 16 H 5.903414 6.669537 5.122035 4.536549 2.437326 17 H 6.925891 7.880300 7.384045 7.211315 5.500268 18 H 7.225731 8.126526 7.124282 6.735870 4.784323 19 H 7.116894 8.033309 7.179103 6.861147 4.958640 16 17 18 19 16 H 0.000000 17 H 3.750810 0.000000 18 H 2.602926 1.768408 0.000000 19 H 2.937850 1.764463 1.760773 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668085 -0.018969 0.009301 2 6 0 2.163620 -0.012121 -0.007770 3 6 0 1.462291 1.192431 0.009460 4 6 0 0.076874 1.203696 0.015376 5 6 0 -0.662444 0.017843 0.001083 6 6 0 0.048605 -1.183463 -0.017720 7 6 0 1.435978 -1.198897 -0.023487 8 1 0 1.964878 -2.145413 -0.041301 9 1 0 -0.501584 -2.117109 -0.031170 10 5 0 -2.226199 -0.005334 0.003046 11 8 0 -2.855768 -1.212653 0.035235 12 1 0 -3.813433 -1.120465 0.027874 13 8 0 -3.009098 1.115439 -0.026519 14 1 0 -2.520144 1.939421 -0.065411 15 1 0 -0.425221 2.166987 0.033318 16 1 0 2.011737 2.127613 0.017734 17 1 0 4.061240 -1.002685 -0.245601 18 1 0 4.071629 0.706698 -0.698555 19 1 0 4.042767 0.246211 1.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6454138 0.7396954 0.6173520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1772878139 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.06D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 0.000003 -0.000001 Ang= -0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546205422 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029236 0.000016650 -0.000006816 2 6 0.000001261 0.000008747 -0.000017697 3 6 0.000035823 0.000030981 -0.000070682 4 6 -0.000116975 -0.000006166 0.000112954 5 6 0.000279829 -0.000035998 -0.000023233 6 6 -0.000131126 0.000052842 0.000005303 7 6 -0.000036626 -0.000050890 0.000021093 8 1 0.000015711 0.000022557 0.000000277 9 1 0.000007706 -0.000048197 -0.000016774 10 5 -0.000003933 -0.000039296 -0.000080713 11 8 -0.000103063 0.000047981 0.000020651 12 1 0.000022054 -0.000019661 0.000027542 13 8 -0.000051048 0.000026267 0.000067640 14 1 0.000098771 -0.000022539 -0.000045274 15 1 0.000018544 0.000051581 0.000001229 16 1 -0.000025725 -0.000036736 0.000000416 17 1 0.000008683 0.000009056 -0.000006153 18 1 -0.000026360 -0.000016452 0.000021321 19 1 -0.000022761 0.000009272 -0.000011084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279829 RMS 0.000058315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112798 RMS 0.000031577 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= 3.08D-07 DEPred=-2.38D-08 R=-1.29D+01 Trust test=-1.29D+01 RLast= 3.54D-02 DXMaxT set to 1.78D-01 ITU= -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00025 0.00107 0.00857 0.01485 0.01849 Eigenvalues --- 0.01985 0.02446 0.02807 0.02830 0.02842 Eigenvalues --- 0.02856 0.02868 0.03451 0.04493 0.07115 Eigenvalues --- 0.07180 0.14993 0.15678 0.15854 0.16001 Eigenvalues --- 0.16004 0.16012 0.16018 0.16038 0.16192 Eigenvalues --- 0.21980 0.22042 0.23163 0.23797 0.24762 Eigenvalues --- 0.25145 0.25857 0.27761 0.31231 0.31706 Eigenvalues --- 0.32196 0.32233 0.32560 0.33343 0.33388 Eigenvalues --- 0.33654 0.33953 0.50311 0.51025 0.52235 Eigenvalues --- 0.56271 0.56752 0.57808 0.59528 0.60777 Eigenvalues --- 0.69975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.58170333D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42365 -3.64766 2.24302 0.88469 -0.90370 Iteration 1 RMS(Cart)= 0.00765235 RMS(Int)= 0.00003145 Iteration 2 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84324 0.00000 0.00000 0.00000 0.00000 2.84324 R2 2.05906 -0.00001 0.00000 0.00002 0.00002 2.05908 R3 2.06188 -0.00004 0.00006 -0.00009 -0.00002 2.06186 R4 2.06453 0.00000 -0.00001 0.00002 0.00001 2.06455 R5 2.63419 0.00001 0.00002 0.00002 0.00004 2.63423 R6 2.63083 0.00002 -0.00003 0.00000 -0.00003 2.63080 R7 2.61817 0.00007 -0.00005 0.00001 -0.00004 2.61813 R8 2.04974 -0.00002 0.00002 -0.00002 0.00000 2.04975 R9 2.64092 -0.00011 0.00003 0.00006 0.00009 2.64101 R10 2.05307 0.00001 -0.00001 0.00000 -0.00001 2.05306 R11 2.63824 0.00011 -0.00002 -0.00004 -0.00006 2.63818 R12 2.95540 -0.00001 -0.00002 0.00007 0.00005 2.95544 R13 2.62194 0.00000 0.00002 0.00002 0.00004 2.62198 R14 2.04805 -0.00002 0.00001 0.00000 0.00001 2.04806 R15 2.04924 -0.00001 0.00000 0.00000 0.00000 2.04924 R16 2.57379 0.00010 0.00001 -0.00008 -0.00008 2.57371 R17 2.58412 0.00005 0.00001 -0.00005 -0.00003 2.58408 R18 1.81814 0.00003 -0.00001 0.00000 -0.00001 1.81813 R19 1.81210 0.00011 -0.00008 0.00005 -0.00003 1.81207 A1 1.94148 0.00001 0.00018 -0.00009 0.00009 1.94157 A2 1.93846 -0.00002 -0.00019 0.00007 -0.00012 1.93834 A3 1.93063 0.00002 0.00009 0.00002 0.00011 1.93075 A4 1.89149 0.00000 -0.00002 -0.00005 -0.00007 1.89142 A5 1.88355 -0.00001 0.00018 -0.00011 0.00007 1.88362 A6 1.87595 0.00000 -0.00024 0.00016 -0.00008 1.87586 A7 2.10236 -0.00001 -0.00020 0.00017 -0.00003 2.10233 A8 2.11633 0.00001 0.00019 -0.00015 0.00004 2.11637 A9 2.06441 0.00000 0.00001 -0.00003 -0.00001 2.06440 A10 2.10619 0.00000 0.00001 0.00000 0.00001 2.10620 A11 2.08319 -0.00001 -0.00001 0.00001 0.00000 2.08319 A12 2.09380 0.00001 0.00001 -0.00001 -0.00001 2.09380 A13 2.12006 0.00000 0.00000 0.00001 0.00001 2.12007 A14 2.05942 0.00000 -0.00003 -0.00003 -0.00006 2.05936 A15 2.10371 0.00000 0.00003 0.00002 0.00005 2.10376 A16 2.04975 0.00002 -0.00002 -0.00003 -0.00005 2.04970 A17 2.14305 0.00007 0.00013 -0.00016 -0.00003 2.14302 A18 2.09038 -0.00009 -0.00011 0.00019 0.00008 2.09046 A19 2.11637 -0.00001 0.00002 0.00002 0.00005 2.11641 A20 2.07474 0.00001 -0.00004 0.00002 -0.00002 2.07472 A21 2.09207 0.00000 0.00002 -0.00004 -0.00002 2.09205 A22 2.10959 0.00000 -0.00003 0.00002 -0.00001 2.10958 A23 2.08212 -0.00001 0.00001 0.00001 0.00002 2.08214 A24 2.09148 0.00001 0.00002 -0.00003 -0.00001 2.09147 A25 2.06617 0.00000 -0.00005 -0.00003 -0.00008 2.06609 A26 2.16553 0.00001 0.00019 -0.00018 0.00001 2.16554 A27 2.05149 -0.00001 -0.00014 0.00021 0.00006 2.05156 A28 1.95518 -0.00003 -0.00009 0.00024 0.00015 1.95532 A29 1.99678 0.00003 0.00034 -0.00038 -0.00004 1.99674 D1 -2.90433 0.00002 -0.00985 0.00805 -0.00179 -2.90613 D2 0.25195 0.00001 -0.01060 0.00827 -0.00233 0.24962 D3 -0.79589 0.00001 -0.00989 0.00798 -0.00191 -0.79780 D4 2.36039 0.00000 -0.01064 0.00820 -0.00245 2.35795 D5 1.28572 0.00002 -0.01025 0.00823 -0.00201 1.28371 D6 -1.84118 0.00001 -0.01100 0.00845 -0.00255 -1.84373 D7 -3.12353 -0.00002 -0.00054 0.00030 -0.00024 -3.12376 D8 0.01863 -0.00002 -0.00021 0.00048 0.00027 0.01890 D9 0.00380 -0.00002 0.00020 0.00009 0.00029 0.00409 D10 -3.13722 -0.00002 0.00052 0.00027 0.00079 -3.13643 D11 3.12358 0.00001 0.00080 -0.00031 0.00049 3.12407 D12 -0.01892 0.00000 0.00078 -0.00037 0.00040 -0.01852 D13 -0.00363 0.00001 0.00006 -0.00010 -0.00004 -0.00367 D14 3.13705 -0.00001 0.00004 -0.00016 -0.00012 3.13693 D15 -0.00277 0.00002 0.00011 -0.00004 0.00007 -0.00270 D16 3.13700 0.00003 0.00140 0.00012 0.00152 3.13852 D17 3.13825 0.00001 -0.00022 -0.00022 -0.00044 3.13781 D18 -0.00517 0.00003 0.00107 -0.00006 0.00101 -0.00415 D19 0.00140 0.00000 -0.00065 0.00000 -0.00065 0.00075 D20 -3.13841 0.00000 -0.00026 -0.00008 -0.00034 -3.13874 D21 -3.13832 -0.00002 -0.00198 -0.00017 -0.00214 -3.14046 D22 0.00506 -0.00002 -0.00159 -0.00024 -0.00183 0.00323 D23 -0.00122 -0.00001 0.00091 -0.00001 0.00090 -0.00032 D24 -3.13938 -0.00002 0.00061 0.00016 0.00077 -3.13860 D25 3.13865 -0.00001 0.00053 0.00007 0.00060 3.13924 D26 0.00049 -0.00002 0.00023 0.00024 0.00047 0.00096 D27 -3.10243 -0.00003 -0.01225 -0.00104 -0.01328 -3.11571 D28 0.03993 -0.00001 -0.01323 -0.00056 -0.01379 0.02614 D29 0.04099 -0.00003 -0.01185 -0.00111 -0.01296 0.02802 D30 -3.09984 -0.00001 -0.01283 -0.00064 -0.01346 -3.11330 D31 0.00241 0.00001 -0.00063 0.00006 -0.00057 0.00184 D32 -3.13827 0.00002 -0.00061 0.00012 -0.00049 -3.13876 D33 3.14053 0.00001 -0.00033 -0.00011 -0.00044 3.14009 D34 -0.00015 0.00003 -0.00031 -0.00005 -0.00036 -0.00050 D35 -3.13512 0.00000 -0.00211 -0.00016 -0.00227 -3.13739 D36 0.00576 -0.00002 -0.00119 -0.00061 -0.00180 0.00395 D37 0.01860 -0.00002 -0.00651 -0.00044 -0.00694 0.01165 D38 -3.12223 0.00000 -0.00748 0.00004 -0.00744 -3.12968 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.047475 0.001800 NO RMS Displacement 0.007653 0.001200 NO Predicted change in Energy=-5.014147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049724 0.050372 -0.052795 2 6 0 -0.007710 0.008542 1.450612 3 6 0 1.194008 -0.224039 2.117650 4 6 0 1.234280 -0.284421 3.501200 5 6 0 0.081806 -0.112629 4.272869 6 6 0 -1.116485 0.122072 3.596106 7 6 0 -1.161003 0.182749 2.210659 8 1 0 -2.104117 0.369000 1.708873 9 1 0 -2.024051 0.261447 4.171860 10 5 0 0.092558 -0.170956 5.835697 11 8 0 -1.088572 -0.021707 6.497179 12 1 0 -0.976235 -0.069053 7.451537 13 8 0 1.218502 -0.363126 6.587501 14 1 0 2.025297 -0.452434 6.077005 15 1 0 2.193639 -0.470851 3.975764 16 1 0 2.104117 -0.357427 1.542813 17 1 0 -0.989977 0.469434 -0.409973 18 1 0 0.768414 0.652320 -0.451271 19 1 0 0.049798 -0.954980 -0.468658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504576 0.000000 3 C 2.516545 1.393972 0.000000 4 C 3.793630 2.415218 1.385453 0.000000 5 C 4.330731 2.826275 2.427833 1.397563 0.000000 6 C 3.802314 2.417729 2.764778 2.387538 1.396063 7 C 2.525012 1.392158 2.391694 2.760638 2.425805 8 H 2.724982 2.142790 3.375858 3.845034 3.403572 9 H 4.668001 3.396290 3.848555 3.371124 2.141207 10 B 5.894368 4.389903 3.878129 2.601207 1.563953 11 O 6.632236 5.161106 4.942811 3.800072 2.515076 12 H 7.562253 6.079075 5.760583 4.531878 3.350415 13 O 6.772954 5.294277 4.472082 3.087345 2.590821 14 H 6.490992 5.074360 4.052123 2.699761 2.673487 15 H 4.640435 3.384103 2.124328 1.086434 2.162507 16 H 2.711328 2.145286 1.084679 2.144114 3.406299 17 H 1.089617 2.153844 3.411681 4.562114 4.839062 18 H 1.091089 2.152668 2.747451 4.088587 4.834674 19 H 1.092510 2.148320 2.921041 4.196715 4.815875 6 7 8 9 10 6 C 0.000000 7 C 1.387490 0.000000 8 H 2.144304 1.084409 0.000000 9 H 1.083788 2.144145 2.466634 0.000000 10 B 2.561917 3.851938 4.706125 2.726786 0.000000 11 O 2.904768 4.292005 4.910383 2.522381 1.361948 12 H 3.862712 5.250176 5.868747 3.458818 1.940010 13 O 3.825706 5.011664 5.947842 4.091401 1.367439 14 H 4.044220 5.050208 6.066910 4.531713 1.967978 15 H 3.384172 3.846611 4.931009 4.285280 2.822025 16 H 3.849442 3.376214 4.273700 4.933221 4.744470 17 H 4.023099 2.641807 2.396018 4.701676 6.371057 18 H 4.496139 3.320996 3.605264 5.415163 6.376561 19 H 4.363778 3.152650 3.336752 5.226371 6.353064 11 12 13 14 15 11 O 0.000000 12 H 0.962112 0.000000 13 O 2.333948 2.376953 0.000000 14 H 3.171475 3.323479 0.958906 0.000000 15 H 4.163192 4.721285 2.789922 2.108054 0.000000 16 H 5.903534 6.669688 5.121838 4.535872 2.437238 17 H 6.925293 7.879942 7.384794 7.212670 5.500385 18 H 7.223826 8.125180 7.125870 6.739334 4.784498 19 H 7.119675 8.035365 7.176736 6.855717 4.958158 16 17 18 19 16 H 0.000000 17 H 3.751066 0.000000 18 H 2.603856 1.768359 0.000000 19 H 2.936548 1.764520 1.760717 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668094 -0.018893 0.009852 2 6 0 2.163632 -0.012190 -0.007384 3 6 0 1.462274 1.192439 0.003852 4 6 0 0.076878 1.203728 0.009313 5 6 0 -0.662472 0.017783 0.000586 6 6 0 0.048608 -1.183538 -0.012962 7 6 0 1.436003 -1.199012 -0.017959 8 1 0 1.964887 -2.145610 -0.031192 9 1 0 -0.501570 -2.117242 -0.022771 10 5 0 -2.226254 -0.005328 0.002654 11 8 0 -2.855769 -1.212859 0.024599 12 1 0 -3.813451 -1.120737 0.020247 13 8 0 -3.009103 1.115683 -0.016564 14 1 0 -2.520014 1.940090 -0.042002 15 1 0 -0.425170 2.167133 0.021019 16 1 0 2.011710 2.127659 0.007312 17 1 0 4.061384 -1.004266 -0.238394 18 1 0 4.071557 0.701954 -0.702940 19 1 0 4.042809 0.253156 0.999376 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6454279 0.7397209 0.6173262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1785631140 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.05D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 0.000000 -0.000001 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546206231 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020669 0.000018327 -0.000011775 2 6 -0.000000657 0.000011687 -0.000015173 3 6 0.000038353 0.000036147 -0.000080081 4 6 -0.000146638 -0.000004410 0.000125873 5 6 0.000332823 -0.000037576 -0.000033766 6 6 -0.000153430 0.000057615 0.000008030 7 6 -0.000038505 -0.000055561 0.000029375 8 1 0.000020800 0.000027488 0.000000000 9 1 0.000012224 -0.000050952 -0.000020292 10 5 0.000014870 -0.000045006 -0.000113694 11 8 -0.000139816 0.000058707 0.000040044 12 1 0.000030115 -0.000017364 0.000030282 13 8 -0.000081835 0.000002475 0.000056063 14 1 0.000128052 -0.000001446 -0.000023532 15 1 0.000017554 0.000046346 -0.000001358 16 1 -0.000029997 -0.000042984 -0.000000652 17 1 0.000009451 -0.000002806 0.000000297 18 1 -0.000009713 -0.000014302 0.000012459 19 1 -0.000024318 0.000013616 -0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332823 RMS 0.000069217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138468 RMS 0.000039429 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -8.09D-07 DEPred=-5.01D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.95D-02 DXMaxT set to 1.78D-01 ITU= 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00011 0.00087 0.00954 0.01489 0.01848 Eigenvalues --- 0.01993 0.02542 0.02807 0.02824 0.02839 Eigenvalues --- 0.02854 0.02869 0.03496 0.04358 0.07145 Eigenvalues --- 0.07178 0.15135 0.15806 0.15995 0.16001 Eigenvalues --- 0.16008 0.16015 0.16033 0.16179 0.17846 Eigenvalues --- 0.21995 0.22228 0.23312 0.24192 0.24896 Eigenvalues --- 0.25433 0.27836 0.30141 0.31236 0.31939 Eigenvalues --- 0.32196 0.32299 0.32695 0.33339 0.33388 Eigenvalues --- 0.33789 0.35530 0.50312 0.51039 0.53059 Eigenvalues --- 0.56615 0.56785 0.58854 0.59440 0.61014 Eigenvalues --- 0.84792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.82467278D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.21375 -1.72844 0.96427 1.88053 -2.33011 Iteration 1 RMS(Cart)= 0.01858211 RMS(Int)= 0.00023853 Iteration 2 RMS(Cart)= 0.00027179 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84324 0.00000 -0.00001 -0.00001 -0.00002 2.84322 R2 2.05908 -0.00001 0.00007 0.00000 0.00007 2.05915 R3 2.06186 -0.00002 -0.00010 0.00000 -0.00010 2.06176 R4 2.06455 -0.00001 0.00007 0.00001 0.00008 2.06462 R5 2.63423 0.00001 -0.00009 0.00000 -0.00009 2.63414 R6 2.63080 0.00002 0.00006 0.00002 0.00008 2.63088 R7 2.61813 0.00008 0.00001 0.00004 0.00004 2.61817 R8 2.04975 -0.00002 0.00000 -0.00002 -0.00002 2.04973 R9 2.64101 -0.00013 0.00018 -0.00003 0.00015 2.64116 R10 2.05306 0.00001 -0.00004 0.00002 -0.00002 2.05304 R11 2.63818 0.00012 -0.00013 0.00002 -0.00011 2.63807 R12 2.95544 -0.00001 0.00012 0.00001 0.00013 2.95558 R13 2.62198 -0.00001 -0.00008 -0.00003 -0.00011 2.62186 R14 2.04806 -0.00003 0.00005 0.00000 0.00004 2.04811 R15 2.04924 -0.00001 0.00003 0.00001 0.00004 2.04928 R16 2.57371 0.00014 -0.00023 0.00007 -0.00016 2.57355 R17 2.58408 0.00005 -0.00001 -0.00012 -0.00012 2.58396 R18 1.81813 0.00003 -0.00005 -0.00001 -0.00006 1.81807 R19 1.81207 0.00012 -0.00012 0.00006 -0.00006 1.81201 A1 1.94157 0.00001 -0.00032 -0.00024 -0.00056 1.94101 A2 1.93834 -0.00001 0.00042 0.00022 0.00064 1.93898 A3 1.93075 0.00001 -0.00024 -0.00011 -0.00035 1.93040 A4 1.89142 0.00000 0.00008 0.00006 0.00014 1.89156 A5 1.88362 -0.00001 -0.00025 -0.00023 -0.00048 1.88314 A6 1.87586 0.00000 0.00032 0.00030 0.00063 1.87649 A7 2.10233 -0.00001 0.00052 0.00022 0.00074 2.10307 A8 2.11637 0.00001 -0.00051 -0.00021 -0.00072 2.11565 A9 2.06440 0.00000 -0.00003 -0.00001 -0.00004 2.06436 A10 2.10620 0.00000 0.00001 -0.00002 -0.00001 2.10619 A11 2.08319 -0.00001 0.00004 0.00001 0.00005 2.08324 A12 2.09380 0.00001 -0.00005 0.00001 -0.00004 2.09376 A13 2.12007 0.00000 0.00002 0.00003 0.00005 2.12012 A14 2.05936 -0.00001 -0.00010 -0.00009 -0.00020 2.05916 A15 2.10376 0.00000 0.00009 0.00006 0.00015 2.10390 A16 2.04970 0.00002 -0.00011 -0.00002 -0.00013 2.04958 A17 2.14302 0.00011 -0.00025 0.00009 -0.00016 2.14286 A18 2.09046 -0.00013 0.00037 -0.00008 0.00029 2.09075 A19 2.11641 -0.00002 0.00011 0.00000 0.00010 2.11651 A20 2.07472 0.00001 -0.00009 0.00002 -0.00007 2.07464 A21 2.09205 0.00000 -0.00002 -0.00001 -0.00003 2.09202 A22 2.10958 0.00000 0.00000 0.00002 0.00003 2.10961 A23 2.08214 -0.00001 0.00004 0.00000 0.00004 2.08217 A24 2.09147 0.00001 -0.00004 -0.00002 -0.00006 2.09141 A25 2.06609 0.00000 -0.00019 -0.00013 -0.00032 2.06577 A26 2.16554 0.00005 0.00005 0.00006 0.00011 2.16565 A27 2.05156 -0.00005 0.00014 0.00006 0.00020 2.05176 A28 1.95532 -0.00005 0.00033 0.00016 0.00049 1.95582 A29 1.99674 0.00009 0.00002 -0.00015 -0.00013 1.99660 D1 -2.90613 0.00001 0.01990 0.01030 0.03021 -2.87592 D2 0.24962 0.00001 0.02145 0.01081 0.03226 0.28188 D3 -0.79780 0.00001 0.02007 0.01037 0.03044 -0.76736 D4 2.35795 0.00001 0.02162 0.01087 0.03249 2.39044 D5 1.28371 0.00001 0.02059 0.01082 0.03141 1.31512 D6 -1.84373 0.00001 0.02214 0.01132 0.03346 -1.81026 D7 -3.12376 -0.00002 0.00164 0.00058 0.00222 -3.12154 D8 0.01890 -0.00002 0.00148 0.00053 0.00201 0.02092 D9 0.00409 -0.00002 0.00014 0.00009 0.00022 0.00431 D10 -3.13643 -0.00002 -0.00002 0.00004 0.00001 -3.13642 D11 3.12407 0.00000 -0.00156 -0.00068 -0.00224 3.12183 D12 -0.01852 -0.00001 -0.00119 -0.00082 -0.00202 -0.02054 D13 -0.00367 0.00000 -0.00005 -0.00019 -0.00024 -0.00391 D14 3.13693 -0.00001 0.00032 -0.00033 -0.00001 3.13691 D15 -0.00270 0.00002 -0.00078 0.00008 -0.00070 -0.00340 D16 3.13852 0.00003 -0.00352 0.00041 -0.00310 3.13541 D17 3.13781 0.00002 -0.00062 0.00013 -0.00049 3.13733 D18 -0.00415 0.00003 -0.00336 0.00046 -0.00289 -0.00704 D19 0.00075 0.00000 0.00128 -0.00014 0.00114 0.00189 D20 -3.13874 -0.00001 0.00150 -0.00018 0.00132 -3.13743 D21 -3.14046 -0.00001 0.00409 -0.00048 0.00360 -3.13686 D22 0.00323 -0.00002 0.00430 -0.00052 0.00378 0.00702 D23 -0.00032 -0.00001 -0.00118 0.00004 -0.00115 -0.00146 D24 -3.13860 -0.00002 -0.00034 0.00004 -0.00029 -3.13890 D25 3.13924 -0.00001 -0.00139 0.00007 -0.00132 3.13792 D26 0.00096 -0.00002 -0.00055 0.00008 -0.00047 0.00048 D27 -3.11571 -0.00002 0.02338 0.00066 0.02404 -3.09167 D28 0.02614 0.00000 0.02428 0.00032 0.02460 0.05075 D29 0.02802 -0.00002 0.02360 0.00062 0.02423 0.05225 D30 -3.11330 0.00000 0.02451 0.00028 0.02479 -3.08851 D31 0.00184 0.00001 0.00059 0.00013 0.00072 0.00256 D32 -3.13876 0.00002 0.00022 0.00027 0.00050 -3.13826 D33 3.14009 0.00002 -0.00026 0.00012 -0.00014 3.13995 D34 -0.00050 0.00003 -0.00063 0.00027 -0.00036 -0.00086 D35 -3.13739 0.00000 0.00374 -0.00004 0.00370 -3.13369 D36 0.00395 -0.00002 0.00290 0.00028 0.00318 0.00713 D37 0.01165 0.00000 0.01091 0.00057 0.01148 0.02314 D38 -3.12968 0.00002 0.01180 0.00024 0.01204 -3.11764 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.092424 0.001800 NO RMS Displacement 0.018586 0.001200 NO Predicted change in Energy=-5.093601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049851 0.050758 -0.052796 2 6 0 -0.006807 0.009298 1.450582 3 6 0 1.194019 -0.227525 2.117633 4 6 0 1.233680 -0.289994 3.501132 5 6 0 0.081548 -0.115322 4.272812 6 6 0 -1.115874 0.123053 3.595914 7 6 0 -1.159810 0.185849 2.210602 8 1 0 -2.102306 0.375429 1.708857 9 1 0 -2.023202 0.264440 4.171599 10 5 0 0.092268 -0.174239 5.835690 11 8 0 -1.092449 -0.050519 6.495852 12 1 0 -0.980280 -0.092598 7.450445 13 8 0 1.221378 -0.342118 6.588442 14 1 0 2.031462 -0.403526 6.079098 15 1 0 2.191928 -0.482670 3.975421 16 1 0 2.103924 -0.362790 1.542933 17 1 0 -0.976128 0.501191 -0.408417 18 1 0 0.787468 0.623751 -0.453963 19 1 0 0.013577 -0.958157 -0.467207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504565 0.000000 3 C 2.517025 1.393924 0.000000 4 C 3.793939 2.415190 1.385476 0.000000 5 C 4.330789 2.826362 2.427957 1.397644 0.000000 6 C 3.801936 2.417731 2.764746 2.387466 1.396006 7 C 2.524526 1.392199 2.391659 2.760560 2.425775 8 H 2.724226 2.142867 3.375857 3.844977 3.403516 9 H 4.667471 3.396304 3.848547 3.371083 2.141130 10 B 5.894496 4.390065 3.878226 2.601226 1.564025 11 O 6.631897 5.161100 4.942476 3.799549 2.514831 12 H 7.562068 6.079177 5.760613 4.531849 3.350425 13 O 6.773213 5.294293 4.472361 3.087774 2.590905 14 H 6.491406 5.074261 4.052837 2.700972 2.673554 15 H 4.640760 3.383974 2.124217 1.086422 2.162657 16 H 2.712216 2.145265 1.084668 2.144101 3.406388 17 H 1.089654 2.153467 3.409032 4.560022 4.838664 18 H 1.091035 2.153071 2.739172 4.083725 4.836006 19 H 1.092552 2.148092 2.934053 4.205094 4.814849 6 7 8 9 10 6 C 0.000000 7 C 1.387430 0.000000 8 H 2.144231 1.084430 0.000000 9 H 1.083811 2.144092 2.466510 0.000000 10 B 2.562144 3.852093 4.706277 2.727059 0.000000 11 O 2.905222 4.292292 4.910862 2.523421 1.361865 12 H 3.862939 5.250306 5.868886 3.459190 1.940222 13 O 3.825487 5.011415 5.947445 4.091007 1.367373 14 H 4.043415 5.049439 6.065791 4.530455 1.967814 15 H 3.384151 3.846511 4.930932 4.285321 2.822109 16 H 3.849399 3.376203 4.273742 4.933201 4.744478 17 H 4.024573 2.644323 2.401446 4.704143 6.370757 18 H 4.502767 3.329198 3.618045 5.424462 6.378073 19 H 4.353577 3.139467 3.315218 5.211692 6.351947 11 12 13 14 15 11 O 0.000000 12 H 0.962081 0.000000 13 O 2.333966 2.377521 0.000000 14 H 3.171296 3.323832 0.958874 0.000000 15 H 4.162506 4.721319 2.790986 2.111272 0.000000 16 H 5.903026 6.669634 5.122155 4.536926 2.437030 17 H 6.927254 7.881264 7.382157 7.207771 5.497509 18 H 7.231090 8.131283 7.121562 6.729316 4.776622 19 H 7.108537 8.026591 7.184739 6.872670 4.970739 16 17 18 19 16 H 0.000000 17 H 3.747126 0.000000 18 H 2.587260 1.768436 0.000000 19 H 2.960520 1.764276 1.761112 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668095 -0.019278 0.009842 2 6 0 2.163663 -0.011552 -0.008633 3 6 0 1.462110 1.192760 0.013258 4 6 0 0.076695 1.203713 0.020246 5 6 0 -0.662528 0.017707 0.001676 6 6 0 0.048848 -1.183218 -0.021936 7 6 0 1.436179 -1.198393 -0.028512 8 1 0 1.965169 -2.144803 -0.050113 9 1 0 -0.501160 -2.116942 -0.039217 10 5 0 -2.226381 -0.005392 0.003420 11 8 0 -2.855474 -1.212562 0.044160 12 1 0 -3.813183 -1.121432 0.034659 13 8 0 -3.009319 1.115000 -0.034479 14 1 0 -2.520376 1.938408 -0.083194 15 1 0 -0.425327 2.166912 0.043391 16 1 0 2.011317 2.128047 0.024058 17 1 0 4.060897 -0.994390 -0.276878 18 1 0 4.073045 0.729050 -0.673078 19 1 0 4.041500 0.212166 1.010179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6454346 0.7396532 0.6173740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1767924937 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.08D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000755 0.000006 -0.000028 Ang= -0.09 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546205220 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048965 0.000043494 0.000001205 2 6 0.000039487 -0.000005273 -0.000019748 3 6 0.000004910 0.000057398 -0.000150800 4 6 -0.000206295 0.000003272 0.000222682 5 6 0.000565258 -0.000057073 -0.000057855 6 6 -0.000258815 0.000097293 -0.000010620 7 6 -0.000057445 -0.000076229 0.000069058 8 1 0.000021922 0.000038137 -0.000003735 9 1 0.000007863 -0.000079175 -0.000029365 10 5 -0.000052473 -0.000073099 -0.000186083 11 8 -0.000205790 0.000075155 0.000042757 12 1 0.000056050 -0.000023649 0.000054391 13 8 -0.000033183 0.000037778 0.000126373 14 1 0.000143967 -0.000035583 -0.000093275 15 1 0.000021504 0.000072501 0.000044829 16 1 -0.000035537 -0.000069893 0.000001971 17 1 0.000017623 0.000017671 -0.000019712 18 1 -0.000053859 -0.000032045 0.000042516 19 1 -0.000024154 0.000009320 -0.000034588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565258 RMS 0.000112475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257280 RMS 0.000059755 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.01D-06 DEPred=-5.09D-07 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.38D-02 DXMaxT set to 8.92D-02 ITU= -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00004 0.00100 0.00935 0.01529 0.01845 Eigenvalues --- 0.01991 0.02493 0.02809 0.02829 0.02841 Eigenvalues --- 0.02850 0.02871 0.03607 0.04144 0.07153 Eigenvalues --- 0.07178 0.15048 0.15812 0.15986 0.16000 Eigenvalues --- 0.16004 0.16018 0.16045 0.16464 0.16522 Eigenvalues --- 0.21992 0.22336 0.23124 0.24040 0.24896 Eigenvalues --- 0.25154 0.26052 0.28079 0.31230 0.31596 Eigenvalues --- 0.32196 0.32263 0.32484 0.33342 0.33389 Eigenvalues --- 0.33434 0.34015 0.50357 0.51050 0.52384 Eigenvalues --- 0.56440 0.56746 0.58752 0.59477 0.60751 Eigenvalues --- 0.74221 Eigenvalue 1 is 3.80D-05 Eigenvector: D6 D4 D2 D5 D3 1 -0.41667 -0.40477 -0.40466 -0.39938 -0.38749 D1 D29 D30 D27 D28 1 -0.38738 -0.09277 -0.09183 -0.08585 -0.08491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.26639891D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.08715 2.69661 -4.45511 7.12547 -4.27982 Iteration 1 RMS(Cart)= 0.00471072 RMS(Int)= 0.00002636 Iteration 2 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84322 0.00001 0.00003 -0.00004 -0.00001 2.84320 R2 2.05915 -0.00001 -0.00001 0.00001 -0.00001 2.05914 R3 2.06176 -0.00007 -0.00006 -0.00001 -0.00007 2.06169 R4 2.06462 0.00001 -0.00003 0.00003 0.00000 2.06463 R5 2.63414 0.00000 0.00000 -0.00002 -0.00002 2.63412 R6 2.63088 0.00006 0.00000 0.00004 0.00004 2.63092 R7 2.61817 0.00014 0.00002 0.00003 0.00006 2.61823 R8 2.04973 -0.00002 -0.00001 -0.00003 -0.00004 2.04969 R9 2.64116 -0.00026 -0.00003 0.00008 0.00004 2.64121 R10 2.05304 0.00003 0.00001 -0.00002 -0.00002 2.05302 R11 2.63807 0.00022 0.00003 -0.00002 0.00001 2.63808 R12 2.95558 -0.00005 -0.00007 0.00018 0.00010 2.95568 R13 2.62186 -0.00002 0.00004 -0.00007 -0.00003 2.62183 R14 2.04811 -0.00003 -0.00002 0.00000 -0.00002 2.04809 R15 2.04928 -0.00001 -0.00003 0.00002 -0.00001 2.04926 R16 2.57355 0.00019 0.00007 -0.00010 -0.00003 2.57352 R17 2.58396 0.00011 -0.00004 0.00002 -0.00002 2.58394 R18 1.81807 0.00006 0.00006 -0.00007 -0.00001 1.81806 R19 1.81201 0.00017 0.00004 0.00002 0.00005 1.81206 A1 1.94101 0.00003 0.00022 -0.00046 -0.00024 1.94077 A2 1.93898 -0.00004 -0.00025 0.00048 0.00023 1.93921 A3 1.93040 0.00005 0.00018 -0.00026 -0.00008 1.93031 A4 1.89156 -0.00001 -0.00011 0.00015 0.00004 1.89160 A5 1.88314 -0.00003 0.00018 -0.00042 -0.00024 1.88290 A6 1.87649 0.00000 -0.00022 0.00051 0.00030 1.87679 A7 2.10307 -0.00002 -0.00017 0.00048 0.00031 2.10338 A8 2.11565 0.00002 0.00017 -0.00047 -0.00030 2.11536 A9 2.06436 0.00000 0.00001 -0.00003 -0.00003 2.06433 A10 2.10619 0.00000 0.00004 -0.00005 -0.00001 2.10618 A11 2.08324 -0.00001 -0.00001 0.00001 0.00000 2.08324 A12 2.09376 0.00000 -0.00003 0.00004 0.00001 2.09376 A13 2.12012 -0.00001 -0.00008 0.00012 0.00005 2.12016 A14 2.05916 0.00004 0.00024 -0.00044 -0.00019 2.05897 A15 2.10390 -0.00003 -0.00016 0.00031 0.00015 2.10405 A16 2.04958 0.00006 0.00008 -0.00017 -0.00008 2.04949 A17 2.14286 0.00005 -0.00020 0.00033 0.00014 2.14299 A18 2.09075 -0.00011 0.00012 -0.00017 -0.00005 2.09069 A19 2.11651 -0.00005 -0.00004 0.00010 0.00006 2.11657 A20 2.07464 0.00004 0.00007 -0.00011 -0.00004 2.07460 A21 2.09202 0.00001 -0.00003 0.00001 -0.00002 2.09200 A22 2.10961 -0.00001 -0.00001 0.00003 0.00001 2.10962 A23 2.08217 -0.00001 -0.00001 0.00000 -0.00001 2.08216 A24 2.09141 0.00002 0.00002 -0.00003 0.00000 2.09140 A25 2.06577 0.00008 0.00045 -0.00067 -0.00022 2.06555 A26 2.16565 -0.00007 -0.00043 0.00063 0.00020 2.16586 A27 2.05176 -0.00001 -0.00002 0.00004 0.00002 2.05178 A28 1.95582 -0.00008 -0.00020 0.00039 0.00019 1.95601 A29 1.99660 0.00000 -0.00011 0.00026 0.00016 1.99676 D1 -2.87592 0.00004 -0.00824 0.02158 0.01334 -2.86258 D2 0.28188 0.00002 -0.00875 0.02267 0.01392 0.29580 D3 -0.76736 0.00001 -0.00840 0.02179 0.01339 -0.75397 D4 2.39044 0.00000 -0.00891 0.02288 0.01396 2.40440 D5 1.31512 0.00002 -0.00872 0.02258 0.01386 1.32898 D6 -1.81026 0.00000 -0.00923 0.02366 0.01443 -1.79583 D7 -3.12154 -0.00005 -0.00071 0.00139 0.00068 -3.12086 D8 0.02092 -0.00004 -0.00070 0.00163 0.00093 0.02184 D9 0.00431 -0.00003 -0.00021 0.00033 0.00011 0.00443 D10 -3.13642 -0.00003 -0.00020 0.00056 0.00037 -3.13605 D11 3.12183 0.00002 0.00072 -0.00137 -0.00065 3.12118 D12 -0.02054 0.00001 0.00074 -0.00149 -0.00075 -0.02129 D13 -0.00391 0.00001 0.00022 -0.00032 -0.00009 -0.00400 D14 3.13691 -0.00001 0.00024 -0.00043 -0.00019 3.13672 D15 -0.00340 0.00003 -0.00003 0.00001 -0.00002 -0.00342 D16 3.13541 0.00005 -0.00031 0.00056 0.00025 3.13567 D17 3.13733 0.00003 -0.00005 -0.00023 -0.00028 3.13705 D18 -0.00704 0.00004 -0.00033 0.00032 0.00000 -0.00705 D19 0.00189 0.00000 0.00026 -0.00035 -0.00009 0.00180 D20 -3.13743 0.00000 -0.00005 0.00029 0.00024 -3.13719 D21 -3.13686 -0.00002 0.00055 -0.00092 -0.00037 -3.13723 D22 0.00702 -0.00002 0.00023 -0.00027 -0.00004 0.00697 D23 -0.00146 -0.00002 -0.00025 0.00036 0.00011 -0.00135 D24 -3.13890 -0.00003 -0.00018 0.00042 0.00024 -3.13866 D25 3.13792 -0.00002 0.00006 -0.00026 -0.00020 3.13771 D26 0.00048 -0.00003 0.00012 -0.00020 -0.00008 0.00041 D27 -3.09167 -0.00004 -0.00295 0.00109 -0.00187 -3.09354 D28 0.05075 -0.00001 -0.00175 0.00017 -0.00158 0.04916 D29 0.05225 -0.00005 -0.00328 0.00175 -0.00153 0.05072 D30 -3.08851 -0.00001 -0.00208 0.00083 -0.00125 -3.08976 D31 0.00256 0.00001 0.00001 -0.00003 -0.00002 0.00253 D32 -3.13826 0.00003 -0.00001 0.00009 0.00007 -3.13818 D33 3.13995 0.00003 -0.00006 -0.00009 -0.00015 3.13980 D34 -0.00086 0.00004 -0.00008 0.00002 -0.00005 -0.00092 D35 -3.13369 0.00001 -0.00028 -0.00079 -0.00107 -3.13476 D36 0.00713 -0.00002 -0.00140 0.00007 -0.00133 0.00580 D37 0.02314 -0.00004 -0.00079 0.00063 -0.00016 0.02298 D38 -3.11764 0.00000 0.00040 -0.00028 0.00012 -3.11751 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.024888 0.001800 NO RMS Displacement 0.004711 0.001200 NO Predicted change in Energy=-9.630177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050046 0.050549 -0.052849 2 6 0 -0.006477 0.009607 1.450521 3 6 0 1.194642 -0.225453 2.117647 4 6 0 1.234241 -0.288159 3.501167 5 6 0 0.081764 -0.115457 4.272817 6 6 0 -1.115909 0.121299 3.595787 7 6 0 -1.159817 0.184300 2.210502 8 1 0 -2.102530 0.372672 1.708720 9 1 0 -2.023472 0.261370 4.171404 10 5 0 0.092311 -0.174361 5.835751 11 8 0 -1.092586 -0.050401 6.495516 12 1 0 -0.981030 -0.093384 7.450137 13 8 0 1.221189 -0.342099 6.588863 14 1 0 2.031528 -0.403599 6.079882 15 1 0 2.192864 -0.479186 3.975344 16 1 0 2.104848 -0.358913 1.543037 17 1 0 -0.971141 0.511911 -0.407909 18 1 0 0.793761 0.613024 -0.455203 19 1 0 0.000406 -0.959410 -0.466505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504558 0.000000 3 C 2.517236 1.393914 0.000000 4 C 3.794094 2.415201 1.385506 0.000000 5 C 4.330857 2.826443 2.428035 1.397667 0.000000 6 C 3.801791 2.417743 2.764739 2.387428 1.396010 7 C 2.524329 1.392222 2.391652 2.760534 2.425804 8 H 2.723891 2.142877 3.375843 3.844945 3.403528 9 H 4.667244 3.396301 3.848528 3.371037 2.141098 10 B 5.894613 4.390199 3.878407 2.601391 1.564080 11 O 6.631603 5.160931 4.942447 3.799575 2.514700 12 H 7.561894 6.079124 5.760767 4.532077 3.350429 13 O 6.773666 5.294659 4.472816 3.088194 2.591086 14 H 6.492271 5.074956 4.053568 2.701622 2.673965 15 H 4.640862 3.383896 2.124115 1.086413 2.162760 16 H 2.712578 2.145241 1.084649 2.144117 3.406441 17 H 1.089651 2.153288 3.407750 4.559024 4.838532 18 H 1.090998 2.153202 2.735564 4.081546 4.836507 19 H 1.092554 2.148029 2.939853 4.208961 4.814567 6 7 8 9 10 6 C 0.000000 7 C 1.387413 0.000000 8 H 2.144209 1.084424 0.000000 9 H 1.083801 2.144056 2.466465 0.000000 10 B 2.562157 3.852129 4.706268 2.726986 0.000000 11 O 2.904901 4.291963 4.910437 2.522944 1.361850 12 H 3.862679 5.250033 5.868461 3.458703 1.940324 13 O 3.825607 5.011620 5.947588 4.090979 1.367362 14 H 4.043835 5.049991 6.066307 4.530728 1.967921 15 H 3.384173 3.846473 4.930888 4.285365 2.822474 16 H 3.849372 3.376186 4.273722 4.933162 4.744656 17 H 4.025310 2.645563 2.404069 4.705345 6.370651 18 H 4.505459 3.332605 3.623374 5.428255 6.378724 19 H 4.349289 3.133777 3.305811 5.205438 6.351629 11 12 13 14 15 11 O 0.000000 12 H 0.962078 0.000000 13 O 2.333957 2.377693 0.000000 14 H 3.171370 3.324054 0.958902 0.000000 15 H 4.162848 4.721931 2.791671 2.112066 0.000000 16 H 5.903034 6.669856 5.122645 4.537657 2.436869 17 H 6.927353 7.881330 7.381765 7.207330 5.496008 18 H 7.232630 8.132853 7.121364 6.728516 4.772857 19 H 7.105678 8.024116 7.186766 6.876740 4.976697 16 17 18 19 16 H 0.000000 17 H 3.745162 0.000000 18 H 2.580034 1.768429 0.000000 19 H 2.971116 1.764121 1.761274 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668135 -0.019510 0.010170 2 6 0 2.163720 -0.011329 -0.008912 3 6 0 1.462154 1.192975 0.012419 4 6 0 0.076709 1.203893 0.019640 5 6 0 -0.662552 0.017871 0.001842 6 6 0 0.048900 -1.183021 -0.021354 7 6 0 1.436213 -1.198193 -0.028133 8 1 0 1.965198 -2.144604 -0.049472 9 1 0 -0.501084 -2.116753 -0.038265 10 5 0 -2.226457 -0.005405 0.003552 11 8 0 -2.855139 -1.212819 0.042846 12 1 0 -3.812897 -1.122147 0.034413 13 8 0 -3.009744 1.114766 -0.033322 14 1 0 -2.521172 1.938478 -0.081146 15 1 0 -0.425145 2.167185 0.042087 16 1 0 2.011333 2.128265 0.022356 17 1 0 4.060694 -0.990919 -0.289164 18 1 0 4.073731 0.737590 -0.662562 19 1 0 4.041012 0.198233 1.013776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6454480 0.7396306 0.6173517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1726582840 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.08D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 0.000002 -0.000018 Ang= -0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546206371 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051975 0.000065221 0.000021164 2 6 0.000073285 -0.000024351 -0.000009630 3 6 -0.000031534 0.000073484 -0.000170133 4 6 -0.000222527 0.000003860 0.000248773 5 6 0.000641815 -0.000060729 -0.000067800 6 6 -0.000285306 0.000103877 -0.000035149 7 6 -0.000055131 -0.000079585 0.000098724 8 1 0.000014020 0.000040801 -0.000007602 9 1 0.000000930 -0.000078692 -0.000027892 10 5 -0.000048106 -0.000037259 -0.000215619 11 8 -0.000230479 0.000035598 0.000055174 12 1 0.000068937 -0.000006158 0.000054131 13 8 -0.000005878 0.000029814 0.000107230 14 1 0.000112269 -0.000042799 -0.000087012 15 1 0.000017673 0.000071317 0.000070218 16 1 -0.000030283 -0.000076175 0.000002361 17 1 0.000003059 0.000030450 -0.000037006 18 1 -0.000058728 -0.000047152 0.000049802 19 1 -0.000015989 -0.000001520 -0.000049732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641815 RMS 0.000124385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311884 RMS 0.000067257 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.15D-06 DEPred=-9.63D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.5000D-01 1.0229D-01 Trust test= 1.20D+00 RLast= 3.41D-02 DXMaxT set to 1.02D-01 ITU= 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- -0.03210 0.00000 0.00279 0.01018 0.01813 Eigenvalues --- 0.01926 0.02295 0.02598 0.02728 0.02833 Eigenvalues --- 0.02847 0.02857 0.02876 0.03136 0.06594 Eigenvalues --- 0.07200 0.12259 0.15209 0.15725 0.15992 Eigenvalues --- 0.15998 0.16008 0.16039 0.16106 0.16797 Eigenvalues --- 0.21224 0.21567 0.23107 0.23320 0.24338 Eigenvalues --- 0.24760 0.25749 0.27184 0.30984 0.31294 Eigenvalues --- 0.32019 0.32202 0.32716 0.33246 0.33364 Eigenvalues --- 0.33399 0.34284 0.49862 0.50737 0.51836 Eigenvalues --- 0.52798 0.56459 0.56938 0.59475 0.60065 Eigenvalues --- 0.61623 Eigenvalue 2 is 1.68D-07 Eigenvector: D6 D4 D2 D5 D3 1 -0.41469 -0.40056 -0.39939 -0.39936 -0.38523 D1 D27 D29 D28 D30 1 -0.38407 0.11434 0.10417 0.10304 0.09288 Use linear search instead of GDIIS. RFO step: Lambda=-3.20956785D-02 EMin=-3.20956696D-02 I= 1 Eig= -3.21D-02 Dot1= 4.42D-06 I= 1 Stepn= 2.56D-01 RXN= 2.56D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.42D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.56D-01 in eigenvector direction(s). Step.Grad= -7.08D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03819979 RMS(Int)= 0.00164112 Iteration 2 RMS(Cart)= 0.00167682 RMS(Int)= 0.00023533 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00023519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84320 0.00002 0.00000 0.00440 0.00440 2.84761 R2 2.05914 0.00002 0.00000 0.02327 0.02327 2.08241 R3 2.06169 -0.00009 0.00000 -0.00598 -0.00598 2.05571 R4 2.06463 0.00002 0.00000 0.01270 0.01270 2.07733 R5 2.63412 -0.00002 0.00000 -0.00922 -0.00923 2.62488 R6 2.63092 0.00007 0.00000 0.00124 0.00123 2.63215 R7 2.61823 0.00015 0.00000 -0.00353 -0.00353 2.61470 R8 2.04969 -0.00002 0.00000 0.00494 0.00494 2.05463 R9 2.64121 -0.00031 0.00000 -0.01095 -0.01094 2.63027 R10 2.05302 0.00003 0.00000 0.00228 0.00228 2.05530 R11 2.63808 0.00024 0.00000 -0.00072 -0.00071 2.63737 R12 2.95568 -0.00009 0.00000 -0.01675 -0.01675 2.93893 R13 2.62183 -0.00004 0.00000 -0.01020 -0.01019 2.61163 R14 2.04809 -0.00003 0.00000 0.00801 0.00801 2.05610 R15 2.04926 0.00000 0.00000 0.00793 0.00793 2.05720 R16 2.57352 0.00020 0.00000 0.00432 0.00432 2.57785 R17 2.58394 0.00010 0.00000 -0.01948 -0.01948 2.56446 R18 1.81806 0.00006 0.00000 -0.00349 -0.00349 1.81457 R19 1.81206 0.00014 0.00000 -0.02399 -0.02399 1.78807 A1 1.94077 0.00005 0.00000 0.02874 0.02860 1.96937 A2 1.93921 -0.00005 0.00000 -0.01353 -0.01361 1.92560 A3 1.93031 0.00007 0.00000 0.00270 0.00246 1.93278 A4 1.89160 -0.00001 0.00000 0.00376 0.00377 1.89537 A5 1.88290 -0.00003 0.00000 0.00293 0.00267 1.88557 A6 1.87679 -0.00001 0.00000 -0.02589 -0.02607 1.85072 A7 2.10338 -0.00003 0.00000 0.00177 0.00175 2.10513 A8 2.11536 0.00003 0.00000 -0.00403 -0.00405 2.11131 A9 2.06433 0.00000 0.00000 0.00244 0.00240 2.06673 A10 2.10618 0.00001 0.00000 0.00280 0.00278 2.10897 A11 2.08324 0.00000 0.00000 0.00365 0.00365 2.08689 A12 2.09376 0.00000 0.00000 -0.00644 -0.00644 2.08732 A13 2.12016 -0.00001 0.00000 -0.00805 -0.00807 2.11209 A14 2.05897 0.00007 0.00000 0.02427 0.02423 2.08319 A15 2.10405 -0.00006 0.00000 -0.01626 -0.01630 2.08776 A16 2.04949 0.00008 0.00000 0.00978 0.00978 2.05927 A17 2.14299 0.00002 0.00000 -0.02344 -0.02348 2.11952 A18 2.09069 -0.00010 0.00000 0.01369 0.01365 2.10434 A19 2.11657 -0.00006 0.00000 -0.00441 -0.00440 2.11217 A20 2.07460 0.00005 0.00000 0.00322 0.00320 2.07780 A21 2.09200 0.00002 0.00000 0.00116 0.00114 2.09314 A22 2.10962 -0.00001 0.00000 -0.00259 -0.00259 2.10702 A23 2.08216 -0.00001 0.00000 0.00414 0.00413 2.08630 A24 2.09140 0.00002 0.00000 -0.00154 -0.00155 2.08986 A25 2.06555 0.00012 0.00000 0.02281 0.02172 2.08727 A26 2.16586 -0.00011 0.00000 -0.01421 -0.01524 2.15061 A27 2.05178 -0.00001 0.00000 -0.00853 -0.00957 2.04221 A28 1.95601 -0.00010 0.00000 -0.01313 -0.01313 1.94288 A29 1.99676 -0.00002 0.00000 -0.00823 -0.00823 1.98852 D1 -2.86258 0.00004 0.00000 0.02396 0.02405 -2.83853 D2 0.29580 0.00003 0.00000 0.01181 0.01194 0.30773 D3 -0.75397 0.00002 0.00000 0.03907 0.03898 -0.71499 D4 2.40440 0.00000 0.00000 0.02693 0.02687 2.43127 D5 1.32898 0.00001 0.00000 -0.00036 -0.00041 1.32856 D6 -1.79583 0.00000 0.00000 -0.01251 -0.01252 -1.80836 D7 -3.12086 -0.00005 0.00000 0.00004 0.00002 -3.12084 D8 0.02184 -0.00005 0.00000 -0.00488 -0.00493 0.01692 D9 0.00443 -0.00003 0.00000 0.01177 0.01177 0.01620 D10 -3.13605 -0.00003 0.00000 0.00685 0.00682 -3.12923 D11 3.12118 0.00003 0.00000 0.00618 0.00616 3.12734 D12 -0.02129 0.00001 0.00000 0.01131 0.01132 -0.00997 D13 -0.00400 0.00001 0.00000 -0.00570 -0.00569 -0.00968 D14 3.13672 -0.00001 0.00000 -0.00057 -0.00053 3.13619 D15 -0.00342 0.00003 0.00000 -0.01200 -0.01196 -0.01538 D16 3.13567 0.00005 0.00000 -0.02772 -0.02783 3.10783 D17 3.13705 0.00003 0.00000 -0.00705 -0.00701 3.13004 D18 -0.00705 0.00004 0.00000 -0.02276 -0.02288 -0.02993 D19 0.00180 0.00000 0.00000 0.00566 0.00567 0.00747 D20 -3.13719 0.00000 0.00000 -0.00808 -0.00793 3.13807 D21 -3.13723 -0.00002 0.00000 0.02172 0.02153 -3.11570 D22 0.00697 -0.00002 0.00000 0.00798 0.00793 0.01490 D23 -0.00135 -0.00002 0.00000 0.00047 0.00040 -0.00095 D24 -3.13866 -0.00003 0.00000 0.00906 0.00901 -3.12965 D25 3.13771 -0.00002 0.00000 0.01372 0.01382 -3.13165 D26 0.00041 -0.00003 0.00000 0.02231 0.02243 0.02283 D27 -3.09354 -0.00003 0.00000 0.09779 0.09786 -2.99568 D28 0.04916 -0.00001 0.00000 0.00989 0.00972 0.05889 D29 0.05072 -0.00004 0.00000 0.08375 0.08391 0.13463 D30 -3.08976 -0.00002 0.00000 -0.00415 -0.00422 -3.09398 D31 0.00253 0.00001 0.00000 -0.00037 -0.00033 0.00221 D32 -3.13818 0.00003 0.00000 -0.00552 -0.00549 3.13951 D33 3.13980 0.00003 0.00000 -0.00904 -0.00901 3.13079 D34 -0.00092 0.00005 0.00000 -0.01420 -0.01418 -0.01509 D35 -3.13476 0.00002 0.00000 0.06866 0.06834 -3.06641 D36 0.00580 0.00000 0.00000 0.15076 0.15108 0.15688 D37 0.02298 -0.00004 0.00000 0.00131 0.00068 0.02366 D38 -3.11751 -0.00002 0.00000 -0.08597 -0.08535 3.08032 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.170761 0.001800 NO RMS Displacement 0.037962 0.001200 NO Predicted change in Energy=-1.054052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045264 0.041570 -0.045742 2 6 0 -0.008283 0.007218 1.460300 3 6 0 1.185462 -0.218623 2.133624 4 6 0 1.220423 -0.275375 3.515656 5 6 0 0.065762 -0.090056 4.270468 6 6 0 -1.130186 0.145724 3.590825 7 6 0 -1.166970 0.194908 2.210173 8 1 0 -2.111707 0.378294 1.701314 9 1 0 -2.041268 0.304162 4.164115 10 5 0 0.092851 -0.156357 5.824032 11 8 0 -1.080581 -0.140764 6.519509 12 1 0 -0.924706 -0.119215 7.466757 13 8 0 1.232009 -0.328812 6.541091 14 1 0 2.014104 -0.385206 6.011516 15 1 0 2.162535 -0.484975 4.017062 16 1 0 2.103287 -0.356041 1.567182 17 1 0 -0.956301 0.519682 -0.440384 18 1 0 0.821153 0.573279 -0.433027 19 1 0 0.012225 -0.975101 -0.459844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506888 0.000000 3 C 2.516352 1.389028 0.000000 4 C 3.792885 2.411237 1.383639 0.000000 5 C 4.319644 2.812825 2.415856 1.391879 0.000000 6 C 3.796383 2.411843 2.760147 2.389213 1.395636 7 C 2.524062 1.392872 2.389729 2.761358 2.417778 8 H 2.726862 2.149460 3.378539 3.849962 3.400187 9 H 4.666464 3.395853 3.848115 3.375647 2.146228 10 B 5.874734 4.367967 3.849258 2.571805 1.555214 11 O 6.648883 5.173713 4.937307 3.786274 2.524848 12 H 7.565508 6.077280 5.736288 4.498573 3.346362 13 O 6.719746 5.240770 4.409090 3.025929 2.563760 14 H 6.411982 4.995759 3.968935 2.621318 2.629524 15 H 4.653816 3.389946 2.138446 1.087619 2.148635 16 H 2.715859 2.145253 1.087264 2.140679 3.395587 17 H 1.101963 2.184939 3.428959 4.584812 4.858860 18 H 1.087834 2.143146 2.710632 4.058537 4.809729 19 H 1.099275 2.156925 2.945305 4.213545 4.812694 6 7 8 9 10 6 C 0.000000 7 C 1.382018 0.000000 8 H 2.141897 1.088621 0.000000 9 H 1.088041 2.143414 2.464923 0.000000 10 B 2.564036 3.843242 4.705606 2.742601 0.000000 11 O 2.943080 4.323253 4.954557 2.582393 1.364138 12 H 3.890406 5.271531 5.907352 3.511894 1.932704 13 O 3.809097 4.978577 5.924852 4.094510 1.357054 14 H 4.003523 4.990589 6.015238 4.509341 1.943898 15 H 3.379567 3.848726 4.937313 4.279757 2.767078 16 H 3.847369 3.378100 4.280586 4.935308 4.711952 17 H 4.052250 2.678677 2.437586 4.735505 6.387538 18 H 4.492428 3.329009 3.632506 5.422139 6.341417 19 H 4.355373 3.144585 3.318640 5.218654 6.337502 11 12 13 14 15 11 O 0.000000 12 H 0.960229 0.000000 13 O 2.320323 2.356312 0.000000 14 H 3.145613 3.290149 0.946204 0.000000 15 H 4.110781 4.643838 2.694622 2.002457 0.000000 16 H 5.891426 6.635496 5.049716 4.445324 2.453986 17 H 6.992262 7.932973 7.365435 7.160247 5.532206 18 H 7.243217 8.119984 7.044209 6.623742 4.766812 19 H 7.113488 8.027539 7.135731 6.799559 4.990666 16 17 18 19 16 H 0.000000 17 H 3.762751 0.000000 18 H 2.551144 1.778277 0.000000 19 H 2.977350 1.781235 1.747159 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.660345 -0.008026 0.028227 2 6 0 2.153750 -0.008971 -0.001477 3 6 0 1.445039 1.185450 0.020524 4 6 0 0.061408 1.189273 0.018053 5 6 0 -0.658967 -0.000915 -0.024849 6 6 0 0.056527 -1.198784 -0.056106 7 6 0 1.438499 -1.203346 -0.045940 8 1 0 1.975589 -2.149973 -0.068879 9 1 0 -0.489099 -2.139048 -0.101166 10 5 0 -2.214162 -0.008329 -0.023359 11 8 0 -2.882044 -1.190670 0.106548 12 1 0 -3.830765 -1.066407 0.025749 13 8 0 -2.963080 1.123095 -0.047806 14 1 0 -2.453922 1.919697 -0.086368 15 1 0 -0.469290 2.137335 0.067576 16 1 0 1.984565 2.129126 0.043553 17 1 0 4.095088 -0.967502 -0.295387 18 1 0 4.050421 0.782243 -0.609502 19 1 0 4.029606 0.208676 1.040695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6592994 0.7443933 0.6214450 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.3400786705 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.10D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000149 0.000591 Ang= -0.07 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.544633331 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002289051 -0.002921616 -0.003810262 2 6 -0.005057593 0.002301477 -0.004133294 3 6 0.006952947 -0.001729375 -0.002146959 4 6 -0.000396208 -0.000629002 0.000892968 5 6 -0.002514932 0.001464262 0.001136369 6 6 -0.002572538 0.001431468 0.004407463 7 6 -0.003261272 -0.000139564 -0.003901290 8 1 0.002801873 -0.000275482 0.000784415 9 1 0.002371623 -0.001056234 -0.001119172 10 5 -0.008350774 -0.008421363 0.001331247 11 8 -0.000415306 0.006352313 -0.003674798 12 1 -0.000391675 -0.001893440 0.002210244 13 8 -0.003361108 0.001895228 0.011895212 14 1 0.012619654 0.000366381 -0.006331721 15 1 0.000557413 0.000988359 -0.003356734 16 1 -0.001757053 -0.000060614 0.000137445 17 1 0.006214417 -0.003388203 0.004701683 18 1 0.000875810 0.002538733 -0.001177002 19 1 -0.002026227 0.003176671 0.002154185 ------------------------------------------------------------------- Cartesian Forces: Max 0.012619654 RMS 0.003951593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013953436 RMS 0.002879666 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 20 ITU= 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99860. Iteration 1 RMS(Cart)= 0.03754121 RMS(Int)= 0.00153165 Iteration 2 RMS(Cart)= 0.00168076 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84761 -0.00195 -0.00440 0.00000 -0.00440 2.84321 R2 2.08241 -0.00829 -0.02323 0.00000 -0.02323 2.05917 R3 2.05571 0.00235 0.00597 0.00000 0.00597 2.06168 R4 2.07733 -0.00385 -0.01268 0.00000 -0.01268 2.06465 R5 2.62488 0.00267 0.00922 0.00000 0.00922 2.63410 R6 2.63215 0.00067 -0.00123 0.00000 -0.00123 2.63092 R7 2.61470 0.00288 0.00352 0.00000 0.00352 2.61822 R8 2.05463 -0.00155 -0.00493 0.00000 -0.00493 2.04970 R9 2.63027 0.00549 0.01092 0.00000 0.01092 2.64119 R10 2.05530 -0.00126 -0.00227 0.00000 -0.00227 2.05303 R11 2.63737 0.00115 0.00071 0.00000 0.00071 2.63808 R12 2.93893 0.00550 0.01673 0.00000 0.01673 2.95566 R13 2.61163 0.00442 0.01018 0.00000 0.01018 2.62182 R14 2.05610 -0.00273 -0.00800 0.00000 -0.00800 2.04810 R15 2.05720 -0.00284 -0.00792 0.00000 -0.00792 2.04928 R16 2.57785 0.00000 -0.00432 0.00000 -0.00432 2.57353 R17 2.56446 0.01042 0.01945 0.00000 0.01945 2.58391 R18 1.81457 0.00208 0.00349 0.00000 0.00349 1.81806 R19 1.78807 0.01395 0.02396 0.00000 0.02396 1.81203 A1 1.96937 -0.00338 -0.02856 0.00000 -0.02856 1.94081 A2 1.92560 0.00171 0.01359 0.00000 0.01359 1.93919 A3 1.93278 -0.00038 -0.00246 0.00000 -0.00246 1.93032 A4 1.89537 0.00021 -0.00376 0.00000 -0.00376 1.89160 A5 1.88557 0.00068 -0.00267 0.00000 -0.00267 1.88290 A6 1.85072 0.00145 0.02603 0.00000 0.02603 1.87675 A7 2.10513 -0.00079 -0.00175 0.00000 -0.00175 2.10338 A8 2.11131 0.00099 0.00404 0.00000 0.00404 2.11535 A9 2.06673 -0.00020 -0.00240 0.00000 -0.00240 2.06433 A10 2.10897 -0.00074 -0.00278 0.00000 -0.00278 2.10619 A11 2.08689 -0.00042 -0.00365 0.00000 -0.00365 2.08324 A12 2.08732 0.00116 0.00643 0.00000 0.00643 2.09376 A13 2.11209 0.00180 0.00806 0.00000 0.00806 2.12015 A14 2.08319 -0.00416 -0.02419 0.00000 -0.02419 2.05900 A15 2.08776 0.00237 0.01627 0.00000 0.01627 2.10403 A16 2.05927 -0.00267 -0.00977 0.00000 -0.00977 2.04951 A17 2.11952 0.00562 0.02344 0.00000 0.02344 2.14296 A18 2.10434 -0.00295 -0.01363 0.00000 -0.01363 2.09071 A19 2.11217 0.00107 0.00440 0.00000 0.00440 2.11657 A20 2.07780 -0.00094 -0.00320 0.00000 -0.00320 2.07461 A21 2.09314 -0.00013 -0.00114 0.00000 -0.00114 2.09200 A22 2.10702 0.00075 0.00259 0.00000 0.00259 2.10961 A23 2.08630 -0.00102 -0.00413 0.00000 -0.00413 2.08217 A24 2.08986 0.00027 0.00154 0.00000 0.00154 2.09140 A25 2.08727 -0.00507 -0.02169 0.00000 -0.02169 2.06558 A26 2.15061 0.00382 0.01522 0.00000 0.01522 2.16584 A27 2.04221 0.00152 0.00956 0.00000 0.00956 2.05177 A28 1.94288 0.00134 0.01311 0.00000 0.01311 1.95599 A29 1.98852 0.00301 0.00822 0.00000 0.00822 1.99675 D1 -2.83853 -0.00039 -0.02401 0.00000 -0.02401 -2.86254 D2 0.30773 -0.00016 -0.01192 0.00000 -0.01192 0.29581 D3 -0.71499 -0.00123 -0.03893 0.00000 -0.03893 -0.75392 D4 2.43127 -0.00101 -0.02683 0.00000 -0.02683 2.40444 D5 1.32856 0.00137 0.00041 0.00000 0.00041 1.32897 D6 -1.80836 0.00160 0.01251 0.00000 0.01251 -1.79585 D7 -3.12084 -0.00009 -0.00002 0.00000 -0.00002 -3.12086 D8 0.01692 0.00006 0.00492 0.00000 0.00492 0.02184 D9 0.01620 -0.00031 -0.01175 0.00000 -0.01175 0.00445 D10 -3.12923 -0.00015 -0.00681 0.00000 -0.00681 -3.13604 D11 3.12734 -0.00004 -0.00615 0.00000 -0.00615 3.12119 D12 -0.00997 -0.00015 -0.01130 0.00000 -0.01130 -0.02127 D13 -0.00968 0.00018 0.00568 0.00000 0.00568 -0.00401 D14 3.13619 0.00007 0.00053 0.00000 0.00053 3.13672 D15 -0.01538 0.00026 0.01195 0.00000 0.01195 -0.00344 D16 3.10783 0.00060 0.02780 0.00000 0.02780 3.13563 D17 3.13004 0.00011 0.00700 0.00000 0.00700 3.13704 D18 -0.02993 0.00044 0.02285 0.00000 0.02285 -0.00708 D19 0.00747 -0.00011 -0.00566 0.00000 -0.00566 0.00181 D20 3.13807 0.00001 0.00792 0.00000 0.00792 -3.13720 D21 -3.11570 -0.00037 -0.02150 0.00000 -0.02150 -3.13720 D22 0.01490 -0.00026 -0.00792 0.00000 -0.00792 0.00698 D23 -0.00095 0.00000 -0.00040 0.00000 -0.00040 -0.00135 D24 -3.12965 -0.00023 -0.00899 0.00000 -0.00899 -3.13865 D25 -3.13165 -0.00017 -0.01380 0.00000 -0.01380 3.13773 D26 0.02283 -0.00040 -0.02239 0.00000 -0.02239 0.00044 D27 -2.99568 -0.00208 -0.09772 0.00000 -0.09772 -3.09340 D28 0.05889 0.00176 -0.00971 0.00000 -0.00971 0.04918 D29 0.13463 -0.00196 -0.08380 0.00000 -0.08380 0.05084 D30 -3.09398 0.00188 0.00421 0.00000 0.00421 -3.08977 D31 0.00221 -0.00003 0.00033 0.00000 0.00033 0.00253 D32 3.13951 0.00007 0.00549 0.00000 0.00549 -3.13819 D33 3.13079 0.00019 0.00899 0.00000 0.00899 3.13979 D34 -0.01509 0.00030 0.01416 0.00000 0.01416 -0.00094 D35 -3.06641 0.00024 -0.06825 0.00000 -0.06825 -3.13466 D36 0.15688 -0.00351 -0.15087 0.00000 -0.15087 0.00601 D37 0.02366 -0.00058 -0.00068 0.00000 -0.00068 0.02298 D38 3.08032 0.00286 0.08523 0.00000 0.08523 -3.11763 Item Value Threshold Converged? Maximum Force 0.013953 0.000450 NO RMS Force 0.002880 0.000300 NO Maximum Displacement 0.170525 0.001800 NO RMS Displacement 0.037908 0.001200 NO Predicted change in Energy=-2.600554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050038 0.050537 -0.052840 2 6 0 -0.006479 0.009604 1.450534 3 6 0 1.194629 -0.225445 2.117669 4 6 0 1.234221 -0.288142 3.501187 5 6 0 0.081741 -0.115421 4.272813 6 6 0 -1.115929 0.121335 3.595780 7 6 0 -1.159827 0.184316 2.210500 8 1 0 -2.102542 0.372682 1.708709 9 1 0 -2.023497 0.261432 4.171393 10 5 0 0.092311 -0.174335 5.835735 11 8 0 -1.092575 -0.050526 6.495552 12 1 0 -0.980947 -0.093424 7.450165 13 8 0 1.221204 -0.342081 6.588797 14 1 0 2.031504 -0.403574 6.079787 15 1 0 2.192822 -0.479196 3.975402 16 1 0 2.104846 -0.358911 1.543071 17 1 0 -0.971120 0.511923 -0.407955 18 1 0 0.793802 0.612967 -0.455174 19 1 0 0.000422 -0.959432 -0.466497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504562 0.000000 3 C 2.517235 1.393908 0.000000 4 C 3.794092 2.415195 1.385504 0.000000 5 C 4.330841 2.826424 2.428018 1.397658 0.000000 6 C 3.801784 2.417735 2.764733 2.387431 1.396010 7 C 2.524329 1.392223 2.391649 2.760535 2.425793 8 H 2.723895 2.142886 3.375847 3.844952 3.403523 9 H 4.667243 3.396300 3.848528 3.371044 2.141106 10 B 5.894586 4.390168 3.878367 2.601350 1.564067 11 O 6.631631 5.160952 4.942444 3.799561 2.514716 12 H 7.561905 6.079126 5.760736 4.532032 3.350426 13 O 6.773592 5.294586 4.472728 3.088109 2.591048 14 H 6.492161 5.074847 4.053451 2.701511 2.673904 15 H 4.640881 3.383905 2.124135 1.086415 2.162741 16 H 2.712583 2.145241 1.084653 2.144112 3.406426 17 H 1.089668 2.153332 3.407780 4.559060 4.838561 18 H 1.090994 2.153188 2.735529 4.081514 4.836470 19 H 1.092563 2.148042 2.939861 4.208967 4.814564 6 7 8 9 10 6 C 0.000000 7 C 1.387405 0.000000 8 H 2.144205 1.084430 0.000000 9 H 1.083807 2.144055 2.466463 0.000000 10 B 2.562160 3.852117 4.706267 2.727008 0.000000 11 O 2.904954 4.292009 4.910499 2.523024 1.361853 12 H 3.862723 5.250069 5.868522 3.458783 1.940313 13 O 3.825585 5.011575 5.947557 4.090985 1.367348 14 H 4.043780 5.049910 6.066237 4.530699 1.967887 15 H 3.384167 3.846477 4.930897 4.285357 2.822396 16 H 3.849370 3.376189 4.273732 4.933166 4.744611 17 H 4.025348 2.645609 2.404115 4.705388 6.370675 18 H 4.505441 3.332600 3.623387 5.428247 6.378672 19 H 4.349298 3.133792 3.305829 5.205457 6.351610 11 12 13 14 15 11 O 0.000000 12 H 0.962075 0.000000 13 O 2.333939 2.377657 0.000000 14 H 3.171336 3.324002 0.958884 0.000000 15 H 4.162781 4.721822 2.791536 2.111913 0.000000 16 H 5.903022 6.669810 5.122545 4.537529 2.436893 17 H 6.927446 7.881409 7.381745 7.207267 5.496060 18 H 7.232650 8.132841 7.121258 6.728371 4.772848 19 H 7.105693 8.024126 7.186696 6.876635 4.976717 16 17 18 19 16 H 0.000000 17 H 3.745187 0.000000 18 H 2.579993 1.768443 0.000000 19 H 2.971125 1.764145 1.761255 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668125 -0.019495 0.010195 2 6 0 2.163707 -0.011326 -0.008902 3 6 0 1.462131 1.192964 0.012431 4 6 0 0.076689 1.203873 0.019639 5 6 0 -0.662546 0.017846 0.001805 6 6 0 0.048910 -1.183043 -0.021404 7 6 0 1.436216 -1.198200 -0.028159 8 1 0 1.965212 -2.144612 -0.049501 9 1 0 -0.501068 -2.116784 -0.038354 10 5 0 -2.226440 -0.005407 0.003514 11 8 0 -2.855179 -1.212791 0.042935 12 1 0 -3.812928 -1.122061 0.034403 13 8 0 -3.009679 1.114779 -0.033342 14 1 0 -2.521078 1.938454 -0.081153 15 1 0 -0.425206 2.167146 0.042125 16 1 0 2.011297 2.128266 0.022387 17 1 0 4.060743 -0.990889 -0.289174 18 1 0 4.073700 0.737653 -0.662489 19 1 0 4.040997 0.198246 1.013813 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6454672 0.7396369 0.6173570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1742054973 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.08D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000148 -0.000590 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546206371 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048359 0.000060955 0.000015875 2 6 0.000066149 -0.000021079 -0.000015375 3 6 -0.000021798 0.000070988 -0.000173035 4 6 -0.000222853 0.000003022 0.000249858 5 6 0.000637788 -0.000058674 -0.000065915 6 6 -0.000288575 0.000105641 -0.000028922 7 6 -0.000059719 -0.000079588 0.000093279 8 1 0.000017968 0.000040340 -0.000006494 9 1 0.000004321 -0.000080026 -0.000029421 10 5 -0.000060361 -0.000048900 -0.000213117 11 8 -0.000229450 0.000044414 0.000049505 12 1 0.000068004 -0.000008893 0.000056887 13 8 -0.000010844 0.000032441 0.000122520 14 1 0.000129542 -0.000042312 -0.000094906 15 1 0.000018263 0.000072664 0.000065613 16 1 -0.000032743 -0.000076151 0.000002590 17 1 0.000012288 0.000025612 -0.000030503 18 1 -0.000057581 -0.000043495 0.000048092 19 1 -0.000018757 0.000003039 -0.000046531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637788 RMS 0.000124636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304203 RMS 0.000067091 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 ITU= 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00067 0.00000 0.00831 0.01422 0.01818 Eigenvalues --- 0.01962 0.02179 0.02535 0.02790 0.02816 Eigenvalues --- 0.02847 0.02854 0.02881 0.04202 0.06784 Eigenvalues --- 0.07193 0.11490 0.14995 0.15942 0.15980 Eigenvalues --- 0.16002 0.16015 0.16081 0.16136 0.16345 Eigenvalues --- 0.20702 0.21969 0.22717 0.23281 0.24241 Eigenvalues --- 0.24884 0.25149 0.28586 0.31242 0.31868 Eigenvalues --- 0.32161 0.32499 0.33235 0.33340 0.33396 Eigenvalues --- 0.33564 0.34285 0.48716 0.50903 0.51334 Eigenvalues --- 0.52294 0.56765 0.57026 0.59840 0.60642 Eigenvalues --- 0.62937 RFO step: Lambda=-6.80325757D-04 EMin=-6.72162901D-04 I= 1 Eig= -6.72D-04 Dot1= 1.89D-05 I= 1 Stepn= 2.56D-01 RXN= 2.56D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.89D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.56D-01 in eigenvector direction(s). Step.Grad= -1.89D-05. Quartic linear search produced a step of -0.63902. Iteration 1 RMS(Cart)= 0.05842903 RMS(Int)= 0.00178720 Iteration 2 RMS(Cart)= 0.00236709 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84321 0.00002 0.00000 0.00090 0.00090 2.84410 R2 2.05917 0.00001 -0.00002 0.00231 0.00229 2.06146 R3 2.06168 -0.00008 0.00001 -0.00091 -0.00091 2.06077 R4 2.06465 0.00002 -0.00001 0.00060 0.00059 2.06524 R5 2.63410 -0.00002 0.00001 -0.00106 -0.00106 2.63305 R6 2.63092 0.00007 0.00000 0.00059 0.00059 2.63151 R7 2.61822 0.00015 0.00000 0.00109 0.00109 2.61931 R8 2.04970 -0.00002 0.00000 0.00005 0.00005 2.04974 R9 2.64119 -0.00030 0.00001 -0.00461 -0.00460 2.63660 R10 2.05303 0.00003 0.00000 0.00053 0.00053 2.05356 R11 2.63808 0.00024 0.00000 0.00268 0.00268 2.64076 R12 2.95566 -0.00008 0.00002 -0.00308 -0.00307 2.95259 R13 2.62182 -0.00004 0.00001 -0.00141 -0.00140 2.62042 R14 2.04810 -0.00003 -0.00001 -0.00008 -0.00008 2.04801 R15 2.04928 -0.00001 -0.00001 0.00046 0.00045 2.04973 R16 2.57353 0.00020 0.00000 0.00410 0.00410 2.57763 R17 2.58391 0.00011 0.00002 -0.00138 -0.00136 2.58255 R18 1.81806 0.00006 0.00000 0.00042 0.00042 1.81848 R19 1.81203 0.00016 0.00002 -0.00072 -0.00069 1.81133 A1 1.94081 0.00004 -0.00003 0.00378 0.00375 1.94456 A2 1.93919 -0.00005 0.00001 -0.00252 -0.00251 1.93668 A3 1.93032 0.00006 0.00000 0.00078 0.00077 1.93109 A4 1.89160 -0.00001 0.00000 0.00089 0.00088 1.89249 A5 1.88290 -0.00003 0.00000 -0.00046 -0.00047 1.88244 A6 1.87675 -0.00001 0.00002 -0.00262 -0.00260 1.87415 A7 2.10338 -0.00003 0.00000 -0.00150 -0.00151 2.10188 A8 2.11535 0.00003 0.00000 0.00105 0.00105 2.11640 A9 2.06433 0.00000 0.00000 0.00050 0.00050 2.06483 A10 2.10619 0.00001 0.00000 0.00024 0.00023 2.10642 A11 2.08324 -0.00001 0.00000 -0.00018 -0.00018 2.08306 A12 2.09376 0.00000 0.00001 -0.00006 -0.00005 2.09371 A13 2.12015 -0.00001 0.00001 -0.00112 -0.00113 2.11903 A14 2.05900 0.00006 -0.00002 0.00285 0.00282 2.06182 A15 2.10403 -0.00005 0.00001 -0.00171 -0.00171 2.10232 A16 2.04951 0.00007 -0.00001 0.00224 0.00224 2.05174 A17 2.14296 0.00003 0.00002 0.00294 0.00296 2.14592 A18 2.09071 -0.00010 -0.00001 -0.00518 -0.00519 2.08552 A19 2.11657 -0.00006 0.00000 -0.00156 -0.00156 2.11501 A20 2.07461 0.00005 0.00000 0.00129 0.00128 2.07589 A21 2.09200 0.00002 0.00000 0.00029 0.00029 2.09229 A22 2.10961 -0.00001 0.00000 -0.00028 -0.00028 2.10933 A23 2.08217 -0.00001 0.00000 -0.00045 -0.00046 2.08171 A24 2.09140 0.00002 0.00000 0.00073 0.00073 2.09213 A25 2.06558 0.00011 -0.00002 0.00433 0.00431 2.06989 A26 2.16584 -0.00011 0.00001 0.00063 0.00065 2.16649 A27 2.05177 0.00000 0.00001 -0.00497 -0.00496 2.04681 A28 1.95599 -0.00010 0.00001 -0.00726 -0.00724 1.94874 A29 1.99675 -0.00001 0.00001 0.00517 0.00517 2.00192 D1 -2.86254 0.00004 -0.00002 -0.04917 -0.04919 -2.91173 D2 0.29581 0.00003 -0.00001 -0.05226 -0.05227 0.24355 D3 -0.75392 0.00002 -0.00004 -0.04719 -0.04722 -0.80114 D4 2.40444 0.00000 -0.00002 -0.05027 -0.05030 2.35414 D5 1.32897 0.00001 0.00000 -0.05159 -0.05159 1.27738 D6 -1.79585 0.00000 0.00001 -0.05468 -0.05467 -1.85052 D7 -3.12086 -0.00005 0.00000 -0.00844 -0.00843 -3.12930 D8 0.02184 -0.00005 0.00000 -0.01040 -0.01039 0.01144 D9 0.00445 -0.00003 -0.00001 -0.00543 -0.00544 -0.00100 D10 -3.13604 -0.00003 -0.00001 -0.00740 -0.00740 3.13974 D11 3.12119 0.00003 -0.00001 0.00472 0.00472 3.12591 D12 -0.02127 0.00001 -0.00001 0.00113 0.00112 -0.02015 D13 -0.00401 0.00001 0.00001 0.00172 0.00173 -0.00228 D14 3.13672 -0.00001 0.00000 -0.00187 -0.00187 3.13485 D15 -0.00344 0.00003 0.00001 0.00649 0.00650 0.00306 D16 3.13563 0.00005 0.00002 0.01452 0.01455 -3.13300 D17 3.13704 0.00003 0.00001 0.00847 0.00847 -3.13768 D18 -0.00708 0.00004 0.00002 0.01650 0.01652 0.00945 D19 0.00181 0.00000 -0.00001 -0.00356 -0.00357 -0.00176 D20 -3.13720 0.00000 0.00001 -0.00612 -0.00613 3.13986 D21 -3.13720 -0.00002 -0.00002 -0.01181 -0.01182 3.13417 D22 0.00698 -0.00002 -0.00001 -0.01437 -0.01437 -0.00739 D23 -0.00135 -0.00002 0.00000 -0.00019 -0.00018 -0.00153 D24 -3.13865 -0.00003 -0.00001 -0.00535 -0.00535 3.13919 D25 3.13773 -0.00002 -0.00001 0.00231 0.00229 3.14003 D26 0.00044 -0.00003 -0.00002 -0.00285 -0.00288 -0.00244 D27 -3.09340 -0.00004 -0.00009 -0.10651 -0.10660 3.08319 D28 0.04918 -0.00001 -0.00001 -0.10529 -0.10530 -0.05612 D29 0.05084 -0.00004 -0.00008 -0.10914 -0.10921 -0.05837 D30 -3.08977 -0.00002 0.00000 -0.10792 -0.10792 3.08550 D31 0.00253 0.00001 0.00000 0.00106 0.00106 0.00359 D32 -3.13819 0.00003 0.00000 0.00468 0.00468 -3.13351 D33 3.13979 0.00003 0.00001 0.00627 0.00628 -3.13712 D34 -0.00094 0.00005 0.00001 0.00989 0.00990 0.00897 D35 -3.13466 0.00002 -0.00006 -0.02829 -0.02835 3.12018 D36 0.00601 -0.00001 -0.00014 -0.02942 -0.02955 -0.02354 D37 0.02298 -0.00004 0.00000 -0.01505 -0.01505 0.00793 D38 -3.11763 -0.00001 0.00008 -0.01385 -0.01377 -3.13140 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.320835 0.001800 NO RMS Displacement 0.058479 0.001200 NO Predicted change in Energy=-3.956935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050630 0.050823 -0.052868 2 6 0 -0.008123 0.008922 1.450984 3 6 0 1.196907 -0.204255 2.117225 4 6 0 1.239931 -0.258321 3.501582 5 6 0 0.086347 -0.105996 4.271450 6 6 0 -1.118423 0.105963 3.595869 7 6 0 -1.164422 0.164458 2.211200 8 1 0 -2.110097 0.337493 1.708939 9 1 0 -2.028729 0.224981 4.171818 10 5 0 0.092981 -0.162784 5.832847 11 8 0 -1.074821 0.066243 6.499436 12 1 0 -0.961245 -0.011701 7.451825 13 8 0 1.202460 -0.426874 6.585829 14 1 0 2.003804 -0.573352 6.080710 15 1 0 2.203187 -0.418488 3.978437 16 1 0 2.107735 -0.329359 1.541666 17 1 0 -0.999842 0.449473 -0.413553 18 1 0 0.755732 0.669010 -0.448906 19 1 0 0.071796 -0.951925 -0.469862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505035 0.000000 3 C 2.516091 1.393348 0.000000 4 C 3.794104 2.415369 1.386080 0.000000 5 C 4.329327 2.824386 2.425631 1.395226 0.000000 6 C 3.802170 2.417171 2.764666 2.388185 1.397428 7 C 2.525757 1.392533 2.391789 2.761293 2.425324 8 H 2.725353 2.143081 3.375865 3.845940 3.404043 9 H 4.668102 3.395949 3.848419 3.371489 2.143133 10 B 5.891341 4.386392 3.876368 2.599889 1.562444 11 O 6.631884 5.160232 4.943450 3.801388 2.518313 12 H 7.559996 6.076098 5.757835 4.528844 3.349796 13 O 6.772793 5.293587 4.474150 3.089077 2.589406 14 H 6.498543 5.081462 4.061592 2.708255 2.677403 15 H 4.642345 3.385350 2.126642 1.086695 2.159750 16 H 2.710280 2.144648 1.084678 2.144621 3.404059 17 H 1.090880 2.157334 3.414367 4.565724 4.841239 18 H 1.090514 2.151458 2.746316 4.086654 4.830162 19 H 1.092876 2.149248 2.918545 4.197379 4.816207 6 7 8 9 10 6 C 0.000000 7 C 1.386666 0.000000 8 H 2.144185 1.084670 0.000000 9 H 1.083762 2.143528 2.466790 0.000000 10 B 2.558085 3.847659 4.702175 2.722321 0.000000 11 O 2.904166 4.290296 4.908588 2.520505 1.364021 12 H 3.860952 5.247520 5.867073 3.457454 1.937862 13 O 3.822339 5.008910 5.944859 4.085700 1.366626 14 H 4.047741 5.055207 6.071754 4.532386 1.970088 15 H 3.384450 3.847563 4.932195 4.284922 2.820849 16 H 3.849331 3.376262 4.273498 4.933085 4.743545 17 H 4.025856 2.645307 2.397953 4.704745 6.370764 18 H 4.493293 3.319296 3.602662 5.413083 6.371149 19 H 4.366454 3.156366 3.342220 5.229007 6.351956 11 12 13 14 15 11 O 0.000000 12 H 0.962300 0.000000 13 O 2.331659 2.367264 0.000000 14 H 3.172120 3.314653 0.958516 0.000000 15 H 4.163620 4.716305 2.792851 2.117377 0.000000 16 H 5.904629 6.667048 5.125682 4.546785 2.440268 17 H 6.924009 7.878981 7.389822 7.227967 5.504755 18 H 7.210666 8.113749 7.133584 6.762915 4.783215 19 H 7.136001 8.043900 7.164974 6.840026 4.961325 16 17 18 19 16 H 0.000000 17 H 3.753198 0.000000 18 H 2.605193 1.769601 0.000000 19 H 2.928973 1.765078 1.759443 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667898 -0.020399 0.009297 2 6 0 2.162960 -0.012941 -0.006166 3 6 0 1.463410 1.191896 -0.026537 4 6 0 0.077394 1.205263 -0.026193 5 6 0 -0.661209 0.021821 -0.001951 6 6 0 0.047623 -1.182292 0.019881 7 6 0 1.434178 -1.199341 0.015702 8 1 0 1.962812 -2.146422 0.025363 9 1 0 -0.503728 -2.115082 0.041212 10 5 0 -2.223418 -0.005076 0.001555 11 8 0 -2.855683 -1.212856 -0.043860 12 1 0 -3.812538 -1.113958 -0.018030 13 8 0 -3.009456 1.112031 0.044975 14 1 0 -2.527536 1.940290 0.067192 15 1 0 -0.425760 2.168144 -0.050728 16 1 0 2.014132 2.126237 -0.041981 17 1 0 4.063534 -1.013694 -0.207171 18 1 0 4.069100 0.678234 -0.725665 19 1 0 4.044659 0.284199 0.988913 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6473319 0.7398156 0.6175538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.2212945138 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.05D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001616 -0.000017 0.000093 Ang= 0.19 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546161926 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572260 -0.000300952 -0.000143707 2 6 -0.000401344 -0.000076592 -0.000411239 3 6 0.000434182 -0.000170230 0.000141085 4 6 0.000883058 -0.000251292 -0.000666287 5 6 -0.002388215 0.000251782 0.000456067 6 6 0.000637637 -0.000141102 0.000184886 7 6 -0.000184884 0.000267068 -0.000447354 8 1 0.000126104 -0.000208388 0.000086524 9 1 0.000150942 0.000296759 0.000078338 10 5 -0.000908455 0.000850671 0.001127611 11 8 0.000953137 -0.001081998 -0.000882105 12 1 -0.000192630 0.000368388 -0.000017153 13 8 0.000504536 0.000155235 0.000772188 14 1 0.000176933 -0.000451338 -0.000444847 15 1 -0.000052381 -0.000038298 -0.000291399 16 1 0.000043381 0.000304395 0.000016441 17 1 0.000714645 -0.000201904 0.000489085 18 1 0.000155887 0.000288938 -0.000211096 19 1 -0.000080275 0.000138859 0.000162962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388215 RMS 0.000555073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390901 RMS 0.000332131 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 13 14 15 16 17 18 19 21 20 22 23 ITU= 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 ITU= 1 1 0 Eigenvalues --- -0.00072 0.00000 0.00970 0.01419 0.01839 Eigenvalues --- 0.01995 0.02347 0.02428 0.02806 0.02814 Eigenvalues --- 0.02841 0.02855 0.02896 0.03430 0.06783 Eigenvalues --- 0.07164 0.11915 0.14978 0.15941 0.15981 Eigenvalues --- 0.16002 0.16027 0.16085 0.16124 0.16239 Eigenvalues --- 0.21203 0.21796 0.22199 0.23259 0.24268 Eigenvalues --- 0.24792 0.25136 0.28795 0.31237 0.31878 Eigenvalues --- 0.32125 0.32492 0.33258 0.33335 0.33391 Eigenvalues --- 0.33812 0.34484 0.48612 0.50936 0.51370 Eigenvalues --- 0.53262 0.56788 0.57165 0.59486 0.60202 Eigenvalues --- 0.62419 Eigenvalue 2 is 3.32D-07 Eigenvector: D6 D5 D2 D4 D1 1 -0.33250 -0.33148 -0.32355 -0.32329 -0.32252 D3 D28 D30 D27 D29 1 -0.32226 0.29977 0.28590 0.27491 0.26104 Use linear search instead of GDIIS. RFO step: Lambda=-7.18333195D-04 EMin=-7.16464589D-04 I= 1 Eig= -7.16D-04 Dot1= -9.33D-06 I= 1 Stepn= -2.56D-01 RXN= 2.56D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.33D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.56D-01 in eigenvector direction(s). Step.Grad= -1.66D-05. Quartic linear search produced a step of -0.85602. Iteration 1 RMS(Cart)= 0.01427647 RMS(Int)= 0.00021533 Iteration 2 RMS(Cart)= 0.00020483 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84410 -0.00031 -0.00077 -0.00087 -0.00163 2.84247 R2 2.06146 -0.00086 -0.00196 -0.00287 -0.00483 2.05663 R3 2.06077 0.00036 0.00078 0.00165 0.00242 2.06320 R4 2.06524 -0.00020 -0.00051 -0.00101 -0.00152 2.06372 R5 2.63305 0.00017 0.00090 0.00124 0.00214 2.63519 R6 2.63151 0.00009 -0.00050 -0.00103 -0.00153 2.62998 R7 2.61931 -0.00015 -0.00093 -0.00123 -0.00216 2.61715 R8 2.04974 -0.00001 -0.00004 0.00002 -0.00002 2.04973 R9 2.63660 0.00139 0.00393 0.00262 0.00656 2.64315 R10 2.05356 -0.00017 -0.00045 -0.00003 -0.00048 2.05307 R11 2.64076 -0.00054 -0.00230 -0.00173 -0.00402 2.63673 R12 2.95259 0.00056 0.00262 0.00221 0.00483 2.95742 R13 2.62042 0.00046 0.00119 0.00140 0.00259 2.62301 R14 2.04801 -0.00005 0.00007 -0.00030 -0.00023 2.04778 R15 2.04973 -0.00018 -0.00039 -0.00059 -0.00098 2.04875 R16 2.57763 -0.00121 -0.00351 -0.00086 -0.00437 2.57326 R17 2.58255 0.00079 0.00117 0.00394 0.00511 2.58766 R18 1.81848 -0.00007 -0.00036 -0.00037 -0.00073 1.81775 R19 1.81133 0.00045 0.00059 0.00161 0.00221 1.81354 A1 1.94456 -0.00036 -0.00321 -0.00232 -0.00553 1.93903 A2 1.93668 0.00022 0.00215 0.00048 0.00262 1.93930 A3 1.93109 -0.00006 -0.00066 0.00048 -0.00018 1.93091 A4 1.89249 -0.00001 -0.00076 -0.00135 -0.00211 1.89038 A5 1.88244 0.00017 0.00040 0.00139 0.00179 1.88423 A6 1.87415 0.00007 0.00222 0.00144 0.00366 1.87781 A7 2.10188 -0.00003 0.00129 -0.00151 -0.00022 2.10166 A8 2.11640 0.00002 -0.00090 0.00191 0.00101 2.11741 A9 2.06483 0.00001 -0.00042 -0.00034 -0.00077 2.06406 A10 2.10642 -0.00011 -0.00020 -0.00040 -0.00061 2.10581 A11 2.08306 0.00006 0.00016 -0.00010 0.00005 2.08311 A12 2.09371 0.00005 0.00004 0.00050 0.00054 2.09424 A13 2.11903 0.00019 0.00096 0.00119 0.00215 2.12118 A14 2.06182 -0.00034 -0.00241 -0.00326 -0.00567 2.05615 A15 2.10232 0.00015 0.00146 0.00200 0.00346 2.10578 A16 2.05174 -0.00037 -0.00191 -0.00160 -0.00353 2.04822 A17 2.14592 -0.00029 -0.00253 0.00020 -0.00234 2.14358 A18 2.08552 0.00066 0.00444 0.00140 0.00584 2.09136 A19 2.11501 0.00018 0.00133 0.00085 0.00218 2.11719 A20 2.07589 -0.00020 -0.00110 -0.00115 -0.00224 2.07365 A21 2.09229 0.00002 -0.00024 0.00029 0.00006 2.09234 A22 2.10933 0.00009 0.00024 0.00030 0.00053 2.10986 A23 2.08171 -0.00004 0.00039 0.00001 0.00041 2.08212 A24 2.09213 -0.00005 -0.00062 -0.00030 -0.00093 2.09121 A25 2.06989 -0.00066 -0.00369 -0.00527 -0.00901 2.06088 A26 2.16649 -0.00003 -0.00055 0.00136 0.00077 2.16725 A27 2.04681 0.00069 0.00424 0.00394 0.00814 2.05495 A28 1.94874 0.00048 0.00620 0.00461 0.01081 1.95956 A29 2.00192 -0.00040 -0.00443 -0.00387 -0.00829 1.99363 D1 -2.91173 0.00004 0.04211 -0.05831 -0.01620 -2.92794 D2 0.24355 0.00000 0.04474 -0.06375 -0.01901 0.22454 D3 -0.80114 -0.00008 0.04043 -0.06128 -0.02085 -0.82199 D4 2.35414 -0.00011 0.04306 -0.06672 -0.02366 2.33048 D5 1.27738 0.00011 0.04416 -0.05886 -0.01469 1.26269 D6 -1.85052 0.00008 0.04680 -0.06430 -0.01750 -1.86802 D7 -3.12930 0.00009 0.00722 -0.00192 0.00530 -3.12400 D8 0.01144 0.00014 0.00890 0.00305 0.01194 0.02338 D9 -0.00100 0.00012 0.00466 0.00338 0.00803 0.00704 D10 3.13974 0.00017 0.00634 0.00835 0.01468 -3.12877 D11 3.12591 0.00001 -0.00404 0.00422 0.00017 3.12608 D12 -0.02015 0.00004 -0.00096 0.00458 0.00361 -0.01653 D13 -0.00228 -0.00003 -0.00148 -0.00110 -0.00258 -0.00486 D14 3.13485 0.00000 0.00160 -0.00073 0.00086 3.13571 D15 0.00306 -0.00010 -0.00556 0.00099 -0.00457 -0.00151 D16 -3.13300 -0.00006 -0.01246 0.01536 0.00287 -3.13013 D17 -3.13768 -0.00015 -0.00725 -0.00401 -0.01125 3.13426 D18 0.00945 -0.00010 -0.01415 0.01036 -0.00381 0.00563 D19 -0.00176 -0.00001 0.00306 -0.00745 -0.00439 -0.00615 D20 3.13986 0.00004 0.00524 -0.00181 0.00342 -3.13990 D21 3.13417 -0.00006 0.01011 -0.02216 -0.01206 3.12211 D22 -0.00739 -0.00001 0.01230 -0.01652 -0.00426 -0.01164 D23 -0.00153 0.00011 0.00016 0.00973 0.00988 0.00835 D24 3.13919 0.00015 0.00458 0.00768 0.01225 -3.13175 D25 3.14003 0.00006 -0.00196 0.00430 0.00231 -3.14084 D26 -0.00244 0.00010 0.00246 0.00224 0.00469 0.00225 D27 3.08319 0.00023 0.09125 -0.08538 0.00583 3.08902 D28 -0.05612 -0.00007 0.09014 -0.10231 -0.01215 -0.06827 D29 -0.05837 0.00028 0.09349 -0.07964 0.01383 -0.04455 D30 3.08550 -0.00001 0.09238 -0.09656 -0.00415 3.08135 D31 0.00359 -0.00009 -0.00091 -0.00562 -0.00654 -0.00294 D32 -3.13351 -0.00012 -0.00401 -0.00598 -0.01000 3.13968 D33 -3.13712 -0.00014 -0.00538 -0.00354 -0.00893 3.13714 D34 0.00897 -0.00017 -0.00848 -0.00391 -0.01240 -0.00343 D35 3.12018 0.00012 0.02427 -0.00953 0.01473 3.13491 D36 -0.02354 0.00040 0.02530 0.00623 0.03153 0.00799 D37 0.00793 -0.00020 0.01288 -0.04940 -0.03647 -0.02854 D38 -3.13140 -0.00049 0.01179 -0.06611 -0.05437 3.09741 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.082627 0.001800 NO RMS Displacement 0.014284 0.001200 NO Predicted change in Energy=-7.864655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050777 0.044750 -0.052918 2 6 0 -0.008312 0.008223 1.450210 3 6 0 1.198425 -0.199141 2.117568 4 6 0 1.239956 -0.254381 3.500782 5 6 0 0.084136 -0.103894 4.273946 6 6 0 -1.116506 0.112429 3.596806 7 6 0 -1.163236 0.165937 2.210587 8 1 0 -2.109744 0.333571 1.709177 9 1 0 -2.025130 0.241483 4.173020 10 5 0 0.096757 -0.158820 5.837932 11 8 0 -1.074503 0.061817 6.496505 12 1 0 -0.972729 0.002722 7.451192 13 8 0 1.208536 -0.432452 6.589021 14 1 0 1.996531 -0.617077 6.073297 15 1 0 2.206340 -0.407103 3.973148 16 1 0 2.111286 -0.312286 1.542772 17 1 0 -1.006921 0.423739 -0.408732 18 1 0 0.740897 0.681066 -0.453384 19 1 0 0.089539 -0.956273 -0.466301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504172 0.000000 3 C 2.516148 1.394483 0.000000 4 C 3.792658 2.414949 1.384938 0.000000 5 C 4.331518 2.827473 2.429131 1.398696 0.000000 6 C 3.802742 2.418021 2.764802 2.386774 1.395298 7 C 2.525016 1.391724 2.391523 2.759820 2.426149 8 H 2.725388 2.142178 3.375581 3.843960 3.403311 9 H 4.668547 3.396418 3.848421 3.370249 2.139738 10 B 5.896213 4.392158 3.880259 2.603519 1.565001 11 O 6.628971 5.157977 4.940586 3.798824 2.511907 12 H 7.560651 6.077986 5.762136 4.535177 3.350108 13 O 6.777090 5.299273 4.477546 3.093528 2.594571 14 H 6.493073 5.077729 4.057022 2.705880 2.675495 15 H 4.637667 3.382661 2.121866 1.086440 2.164755 16 H 2.710760 2.145692 1.084670 2.143915 3.407650 17 H 1.088323 2.150707 3.410825 4.559890 4.836970 18 H 1.091796 2.153533 2.755702 4.093843 4.836853 19 H 1.092072 2.147753 2.911917 4.189732 4.816277 6 7 8 9 10 6 C 0.000000 7 C 1.388039 0.000000 8 H 2.144427 1.084153 0.000000 9 H 1.083640 2.144694 2.467015 0.000000 10 B 2.562856 3.853659 4.707198 2.726643 0.000000 11 O 2.900445 4.288102 4.905516 2.516855 1.361709 12 H 3.858627 5.246607 5.862849 3.451227 1.942294 13 O 3.828325 5.015383 5.950685 4.092414 1.369329 14 H 4.044279 5.051512 6.067188 4.530115 1.968384 15 H 3.384207 3.845653 4.929781 4.285552 2.826554 16 H 3.849427 3.375970 4.273396 4.933032 4.746608 17 H 4.019112 2.636613 2.389537 4.697065 6.370110 18 H 4.491919 3.314788 3.594938 5.408119 6.379732 19 H 4.370985 3.161412 3.351603 5.237341 6.354474 11 12 13 14 15 11 O 0.000000 12 H 0.961913 0.000000 13 O 2.337762 2.385506 0.000000 14 H 3.173524 3.331554 0.959684 0.000000 15 H 4.165472 4.729824 2.799830 2.121022 0.000000 16 H 5.901583 6.672317 5.127770 4.542216 2.434082 17 H 6.915046 7.871267 7.389848 7.219468 5.496928 18 H 7.209723 8.116588 7.145213 6.771954 4.788091 19 H 7.132473 8.045793 7.162689 6.820411 4.948853 16 17 18 19 16 H 0.000000 17 H 3.751442 0.000000 18 H 2.617127 1.767223 0.000000 19 H 2.922081 1.763511 1.762190 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668165 -0.018520 0.016408 2 6 0 2.164151 -0.012802 -0.004649 3 6 0 1.463045 1.192305 -0.032065 4 6 0 0.078154 1.203719 -0.030582 5 6 0 -0.663154 0.017935 -0.003594 6 6 0 0.047926 -1.182442 0.014269 7 6 0 1.435870 -1.198591 0.015492 8 1 0 1.963957 -2.145301 0.031360 9 1 0 -0.502873 -2.115587 0.025947 10 5 0 -2.227998 -0.004269 -0.003370 11 8 0 -2.851858 -1.214137 -0.038963 12 1 0 -3.810100 -1.130657 -0.029991 13 8 0 -3.013140 1.116427 0.048158 14 1 0 -2.522193 1.938695 0.110120 15 1 0 -0.420798 2.168243 -0.063618 16 1 0 2.012929 2.126834 -0.060183 17 1 0 4.058913 -1.015326 -0.178890 18 1 0 4.074593 0.662343 -0.734099 19 1 0 4.040614 0.304166 0.990972 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6420598 0.7394525 0.6171820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.0882408824 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.05D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002000 0.000002 -0.000044 Ang= 0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000417 0.000025 -0.000137 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546172287 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412897 0.000396972 0.000160294 2 6 0.000551747 -0.000104134 0.000242753 3 6 -0.000483817 0.000209719 -0.000272367 4 6 -0.000093637 0.000173998 0.000547864 5 6 0.001863196 0.000392672 -0.000129218 6 6 -0.000521372 -0.000086054 -0.000149559 7 6 -0.000005791 -0.000133338 0.000318480 8 1 -0.000130695 0.000116268 -0.000053517 9 1 -0.000152368 -0.000051213 -0.000080435 10 5 0.000387900 -0.001568824 -0.000191013 11 8 0.000111211 0.000753469 0.000353732 12 1 0.000200091 -0.000213936 0.000176658 13 8 -0.000822034 0.000444597 -0.001225748 14 1 -0.000435268 0.000339191 0.000327548 15 1 -0.000134194 -0.000183483 0.000396889 16 1 -0.000011522 -0.000137689 0.000024050 17 1 -0.000723105 0.000231875 -0.000503305 18 1 -0.000172097 -0.000445721 0.000227364 19 1 0.000158860 -0.000134369 -0.000170469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863196 RMS 0.000481547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001674714 RMS 0.000341450 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 23 24 22 ITU= 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92097. Iteration 1 RMS(Cart)= 0.06330661 RMS(Int)= 0.00217613 Iteration 2 RMS(Cart)= 0.00288582 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84247 0.00030 0.00068 0.00000 0.00068 2.84315 R2 2.05663 0.00088 0.00234 0.00000 0.00234 2.05897 R3 2.06320 -0.00046 -0.00140 0.00000 -0.00140 2.06180 R4 2.06372 0.00021 0.00086 0.00000 0.00086 2.06457 R5 2.63519 -0.00008 -0.00100 0.00000 -0.00100 2.63419 R6 2.62998 0.00013 0.00087 0.00000 0.00087 2.63085 R7 2.61715 0.00029 0.00098 0.00000 0.00098 2.61814 R8 2.04973 -0.00001 -0.00003 0.00000 -0.00003 2.04970 R9 2.64315 -0.00089 -0.00181 0.00000 -0.00181 2.64135 R10 2.05307 0.00008 -0.00004 0.00000 -0.00004 2.05303 R11 2.63673 0.00053 0.00124 0.00000 0.00124 2.63797 R12 2.95742 -0.00055 -0.00163 0.00000 -0.00163 2.95580 R13 2.62301 -0.00025 -0.00110 0.00000 -0.00110 2.62191 R14 2.04778 0.00008 0.00029 0.00000 0.00029 2.04807 R15 2.04875 0.00016 0.00048 0.00000 0.00048 2.04923 R16 2.57326 0.00008 0.00025 0.00000 0.00025 2.57351 R17 2.58766 -0.00167 -0.00345 0.00000 -0.00345 2.58421 R18 1.81775 0.00021 0.00028 0.00000 0.00028 1.81803 R19 1.81354 -0.00060 -0.00139 0.00000 -0.00139 1.81215 A1 1.93903 0.00041 0.00164 0.00000 0.00164 1.94067 A2 1.93930 -0.00022 -0.00010 0.00000 -0.00010 1.93920 A3 1.93091 0.00005 -0.00055 0.00000 -0.00055 1.93036 A4 1.89038 0.00002 0.00113 0.00000 0.00113 1.89151 A5 1.88423 -0.00013 -0.00122 0.00000 -0.00122 1.88301 A6 1.87781 -0.00015 -0.00098 0.00000 -0.00098 1.87683 A7 2.10166 0.00006 0.00159 0.00000 0.00159 2.10325 A8 2.11741 -0.00006 -0.00190 0.00000 -0.00190 2.11551 A9 2.06406 0.00000 0.00025 0.00000 0.00025 2.06431 A10 2.10581 0.00012 0.00034 0.00000 0.00034 2.10616 A11 2.08311 -0.00003 0.00012 0.00000 0.00012 2.08323 A12 2.09424 -0.00010 -0.00045 0.00000 -0.00045 2.09379 A13 2.12118 -0.00024 -0.00095 0.00000 -0.00094 2.12024 A14 2.05615 0.00054 0.00263 0.00000 0.00263 2.05878 A15 2.10578 -0.00030 -0.00161 0.00000 -0.00161 2.10417 A16 2.04822 0.00036 0.00119 0.00000 0.00119 2.04941 A17 2.14358 -0.00029 -0.00057 0.00000 -0.00057 2.14301 A18 2.09136 -0.00008 -0.00059 0.00000 -0.00059 2.09077 A19 2.11719 -0.00018 -0.00057 0.00000 -0.00057 2.11662 A20 2.07365 0.00024 0.00088 0.00000 0.00088 2.07453 A21 2.09234 -0.00006 -0.00031 0.00000 -0.00031 2.09203 A22 2.10986 -0.00007 -0.00023 0.00000 -0.00023 2.10963 A23 2.08212 0.00005 0.00005 0.00000 0.00005 2.08217 A24 2.09121 0.00002 0.00018 0.00000 0.00018 2.09139 A25 2.06088 0.00116 0.00433 0.00000 0.00433 2.06521 A26 2.16725 -0.00057 -0.00130 0.00000 -0.00130 2.16595 A27 2.05495 -0.00059 -0.00293 0.00000 -0.00293 2.05202 A28 1.95956 -0.00038 -0.00329 0.00000 -0.00329 1.95627 A29 1.99363 0.00001 0.00287 0.00000 0.00287 1.99650 D1 -2.92794 0.00000 0.06022 0.00000 0.06022 -2.86771 D2 0.22454 0.00001 0.06564 0.00000 0.06564 0.29018 D3 -0.82199 0.00015 0.06270 0.00000 0.06270 -0.75930 D4 2.33048 0.00017 0.06811 0.00000 0.06811 2.39860 D5 1.26269 -0.00014 0.06105 0.00000 0.06105 1.32374 D6 -1.86802 -0.00013 0.06646 0.00000 0.06646 -1.80156 D7 -3.12400 -0.00002 0.00289 0.00000 0.00289 -3.12111 D8 0.02338 -0.00009 -0.00142 0.00000 -0.00142 0.02196 D9 0.00704 -0.00004 -0.00239 0.00000 -0.00239 0.00465 D10 -3.12877 -0.00010 -0.00670 0.00000 -0.00670 -3.13547 D11 3.12608 -0.00001 -0.00451 0.00000 -0.00451 3.12157 D12 -0.01653 -0.00002 -0.00436 0.00000 -0.00436 -0.02090 D13 -0.00486 0.00001 0.00079 0.00000 0.00079 -0.00407 D14 3.13571 -0.00001 0.00093 0.00000 0.00093 3.13664 D15 -0.00151 0.00001 -0.00178 0.00000 -0.00178 -0.00329 D16 -3.13013 -0.00009 -0.01605 0.00000 -0.01605 3.13701 D17 3.13426 0.00008 0.00256 0.00000 0.00256 3.13682 D18 0.00563 -0.00003 -0.01171 0.00000 -0.01171 -0.00607 D19 -0.00615 0.00004 0.00733 0.00000 0.00733 0.00118 D20 -3.13990 -0.00007 0.00249 0.00000 0.00249 -3.13741 D21 3.12211 0.00016 0.02199 0.00000 0.02199 -3.13908 D22 -0.01164 0.00004 0.01715 0.00000 0.01716 0.00551 D23 0.00835 -0.00007 -0.00893 0.00000 -0.00893 -0.00058 D24 -3.13175 -0.00007 -0.00635 0.00000 -0.00635 -3.13810 D25 -3.14084 0.00004 -0.00424 0.00000 -0.00424 3.13810 D26 0.00225 0.00004 -0.00167 0.00000 -0.00167 0.00058 D27 3.08902 -0.00022 0.09280 0.00000 0.09280 -3.10137 D28 -0.06827 0.00032 0.10817 0.00000 0.10817 0.03989 D29 -0.04455 -0.00034 0.08785 0.00000 0.08785 0.04330 D30 3.08135 0.00020 0.10321 0.00000 0.10321 -3.09862 D31 -0.00294 0.00005 0.00504 0.00000 0.00504 0.00210 D32 3.13968 0.00007 0.00490 0.00000 0.00490 -3.13861 D33 3.13714 0.00005 0.00244 0.00000 0.00244 3.13958 D34 -0.00343 0.00006 0.00230 0.00000 0.00230 -0.00113 D35 3.13491 0.00011 0.01254 0.00000 0.01254 -3.13574 D36 0.00799 -0.00039 -0.00182 0.00000 -0.00182 0.00617 D37 -0.02854 -0.00008 0.04744 0.00000 0.04744 0.01891 D38 3.09741 0.00047 0.06275 0.00000 0.06276 -3.12302 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.371085 0.001800 NO RMS Displacement 0.063435 0.001200 NO Predicted change in Energy=-3.946727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050106 0.050081 -0.052846 2 6 0 -0.006655 0.009506 1.450509 3 6 0 1.194893 -0.223442 2.117684 4 6 0 1.234621 -0.285545 3.501180 5 6 0 0.081862 -0.114490 4.272909 6 6 0 -1.116029 0.120735 3.595847 7 6 0 -1.160135 0.182964 2.210489 8 1 0 -2.103145 0.369759 1.708711 9 1 0 -2.023684 0.260029 4.171493 10 5 0 0.092570 -0.173082 5.835915 11 8 0 -1.091515 -0.041505 6.495645 12 1 0 -0.980588 -0.085748 7.450266 13 8 0 1.220466 -0.349331 6.588813 14 1 0 2.029640 -0.420707 6.079183 15 1 0 2.193866 -0.473647 3.975276 16 1 0 2.105336 -0.355375 1.543087 17 1 0 -0.974179 0.505133 -0.408038 18 1 0 0.789907 0.618453 -0.455011 19 1 0 0.007420 -0.959476 -0.466484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504531 0.000000 3 C 2.517150 1.393953 0.000000 4 C 3.793978 2.415175 1.385459 0.000000 5 C 4.330896 2.826508 2.428107 1.397740 0.000000 6 C 3.801861 2.417758 2.764739 2.387379 1.395954 7 C 2.524384 1.392184 2.391639 2.760478 2.425821 8 H 2.724013 2.142830 3.375826 3.844873 3.403507 9 H 4.667347 3.396310 3.848521 3.370981 2.140997 10 B 5.894716 4.390327 3.878517 2.601522 1.564141 11 O 6.631414 5.160709 4.942398 3.799642 2.514497 12 H 7.561808 6.079038 5.760912 4.532367 3.350406 13 O 6.773886 5.294975 4.472974 3.088324 2.591329 14 H 6.492208 5.075056 4.053293 2.701189 2.673992 15 H 4.640633 3.383811 2.123958 1.086417 2.162902 16 H 2.712440 2.145277 1.084654 2.144097 3.406523 17 H 1.089562 2.153125 3.408074 4.559161 4.838431 18 H 1.091057 2.153215 2.737072 4.082454 4.836503 19 H 1.092524 2.148019 2.937646 4.207442 4.814705 6 7 8 9 10 6 C 0.000000 7 C 1.387455 0.000000 8 H 2.144223 1.084408 0.000000 9 H 1.083794 2.144106 2.466506 0.000000 10 B 2.562215 3.852240 4.706342 2.726979 0.000000 11 O 2.904437 4.291579 4.909916 2.522210 1.361841 12 H 3.862322 5.249733 5.867970 3.458028 1.940470 13 O 3.825967 5.012018 5.948015 4.091365 1.367504 14 H 4.044175 5.050334 6.066776 4.531237 1.967927 15 H 3.384179 3.846419 4.930817 4.285383 2.822723 16 H 3.849376 3.376172 4.273706 4.933158 4.744769 17 H 4.024795 2.644817 2.402813 4.704640 6.370626 18 H 4.504416 3.331247 3.621228 5.426721 6.378759 19 H 4.351037 3.136007 3.309504 5.208014 6.351843 11 12 13 14 15 11 O 0.000000 12 H 0.962062 0.000000 13 O 2.334243 2.378280 0.000000 14 H 3.171567 3.324686 0.958947 0.000000 15 H 4.163260 4.722624 2.791691 2.110970 0.000000 16 H 5.903067 6.670112 5.122732 4.537197 2.436672 17 H 6.926284 7.880489 7.382581 7.208615 5.496177 18 H 7.230969 8.131664 7.123022 6.731454 4.774016 19 H 7.107852 8.025864 7.184774 6.872074 4.974516 16 17 18 19 16 H 0.000000 17 H 3.745768 0.000000 18 H 2.582846 1.768346 0.000000 19 H 2.967250 1.764095 1.761329 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668131 -0.019394 0.010687 2 6 0 2.163744 -0.011442 -0.008572 3 6 0 1.462182 1.192971 0.008920 4 6 0 0.076783 1.203908 0.015676 5 6 0 -0.662595 0.017825 0.001374 6 6 0 0.048853 -1.183062 -0.018596 7 6 0 1.436212 -1.198291 -0.024722 8 1 0 1.965154 -2.144770 -0.043131 9 1 0 -0.501174 -2.116798 -0.033289 10 5 0 -2.226563 -0.005369 0.002969 11 8 0 -2.854906 -1.213125 0.036468 12 1 0 -3.812702 -1.122907 0.029358 13 8 0 -3.009971 1.115100 -0.026896 14 1 0 -2.521128 1.939164 -0.066034 15 1 0 -0.424906 2.167382 0.033785 16 1 0 2.011386 2.128279 0.015873 17 1 0 4.060622 -0.993184 -0.280567 18 1 0 4.073753 0.732050 -0.668435 19 1 0 4.040966 0.206749 1.012416 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451986 0.7396511 0.6173219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1687607041 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.07D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 0.000000 -0.000006 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001843 -0.000003 0.000038 Ang= -0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546206624 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079924 0.000079214 0.000021383 2 6 0.000101467 -0.000028139 0.000007379 3 6 -0.000048489 0.000082858 -0.000177542 4 6 -0.000222225 0.000015857 0.000270726 5 6 0.000735728 -0.000020035 -0.000070580 6 6 -0.000306919 0.000088931 -0.000038040 7 6 -0.000057507 -0.000084104 0.000110308 8 1 0.000008949 0.000047027 -0.000010102 9 1 -0.000005485 -0.000077738 -0.000033982 10 5 0.000001742 -0.000167494 -0.000210641 11 8 -0.000209973 0.000102252 0.000078074 12 1 0.000079939 -0.000024047 0.000064918 13 8 -0.000103698 0.000058423 -0.000005203 14 1 0.000093647 -0.000012433 -0.000035398 15 1 0.000005110 0.000052486 0.000080168 16 1 -0.000034107 -0.000080281 0.000003624 17 1 -0.000041583 0.000043578 -0.000062663 18 1 -0.000068792 -0.000067389 0.000060174 19 1 -0.000007728 -0.000008966 -0.000052604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735728 RMS 0.000137594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344938 RMS 0.000073839 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 20 23 22 24 25 ITU= 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00000 0.00069 0.01035 0.01622 0.01853 Eigenvalues --- 0.01993 0.02399 0.02527 0.02814 0.02823 Eigenvalues --- 0.02852 0.02876 0.02902 0.03921 0.06707 Eigenvalues --- 0.07233 0.11999 0.14805 0.15959 0.15991 Eigenvalues --- 0.15998 0.16008 0.16042 0.16162 0.16699 Eigenvalues --- 0.21615 0.22105 0.23226 0.23775 0.24256 Eigenvalues --- 0.24849 0.25356 0.28915 0.31223 0.31961 Eigenvalues --- 0.32117 0.32780 0.33303 0.33362 0.33518 Eigenvalues --- 0.34032 0.37397 0.49321 0.51021 0.51442 Eigenvalues --- 0.52744 0.56796 0.57447 0.59629 0.60506 Eigenvalues --- 0.65163 Eigenvalue 1 is 3.15D-08 Eigenvector: D6 D4 D2 D5 D3 1 -0.42054 -0.41226 -0.40898 -0.40458 -0.39630 D1 D29 D30 D27 D28 1 -0.39302 -0.04334 -0.04002 -0.03792 -0.03460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-1.11388959D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97769 0.02231 Iteration 1 RMS(Cart)= 0.03550509 RMS(Int)= 0.00145393 Iteration 2 RMS(Cart)= 0.00150637 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 0.00004 -0.00002 0.00016 0.00015 2.84330 R2 2.05897 0.00007 -0.00005 0.00105 0.00100 2.05997 R3 2.06180 -0.00011 0.00003 -0.00104 -0.00101 2.06079 R4 2.06457 0.00003 -0.00002 0.00060 0.00058 2.06515 R5 2.63419 -0.00002 0.00002 -0.00068 -0.00065 2.63354 R6 2.63085 0.00007 -0.00002 0.00064 0.00062 2.63147 R7 2.61814 0.00016 -0.00002 0.00067 0.00065 2.61879 R8 2.04970 -0.00002 0.00000 -0.00013 -0.00013 2.04957 R9 2.64135 -0.00034 0.00004 -0.00082 -0.00078 2.64056 R10 2.05303 0.00003 0.00000 0.00001 0.00002 2.05305 R11 2.63797 0.00026 -0.00003 0.00064 0.00061 2.63858 R12 2.95580 -0.00011 0.00004 -0.00029 -0.00026 2.95554 R13 2.62191 -0.00006 0.00002 -0.00085 -0.00082 2.62109 R14 2.04807 -0.00002 -0.00001 0.00009 0.00009 2.04816 R15 2.04923 0.00000 -0.00001 0.00024 0.00023 2.04946 R16 2.57351 0.00020 -0.00001 0.00032 0.00031 2.57382 R17 2.58421 -0.00004 0.00008 -0.00096 -0.00088 2.58333 R18 1.81803 0.00007 -0.00001 -0.00005 -0.00006 1.81798 R19 1.81215 0.00009 0.00003 -0.00044 -0.00041 1.81173 A1 1.94067 0.00006 -0.00004 -0.00023 -0.00027 1.94040 A2 1.93920 -0.00006 0.00000 0.00091 0.00091 1.94011 A3 1.93036 0.00006 0.00001 -0.00030 -0.00028 1.93008 A4 1.89151 -0.00001 -0.00003 0.00055 0.00053 1.89203 A5 1.88301 -0.00004 0.00003 -0.00184 -0.00181 1.88120 A6 1.87683 -0.00002 0.00002 0.00088 0.00091 1.87774 A7 2.10325 -0.00002 -0.00004 0.00238 0.00234 2.10559 A8 2.11551 0.00001 0.00004 -0.00241 -0.00237 2.11315 A9 2.06431 0.00000 -0.00001 -0.00002 -0.00002 2.06429 A10 2.10616 0.00001 -0.00001 0.00005 0.00004 2.10620 A11 2.08323 -0.00001 0.00000 0.00018 0.00018 2.08341 A12 2.09379 -0.00001 0.00001 -0.00023 -0.00022 2.09358 A13 2.12024 -0.00003 0.00002 -0.00012 -0.00010 2.12014 A14 2.05878 0.00009 -0.00006 0.00016 0.00010 2.05888 A15 2.10417 -0.00006 0.00004 -0.00004 0.00000 2.10417 A16 2.04941 0.00009 -0.00003 0.00012 0.00010 2.04950 A17 2.14301 0.00004 0.00001 0.00019 0.00020 2.14321 A18 2.09077 -0.00013 0.00001 -0.00031 -0.00030 2.09046 A19 2.11662 -0.00007 0.00001 -0.00003 -0.00001 2.11661 A20 2.07453 0.00006 -0.00002 0.00006 0.00004 2.07457 A21 2.09203 0.00001 0.00001 -0.00003 -0.00003 2.09200 A22 2.10963 -0.00001 0.00001 -0.00001 -0.00001 2.10963 A23 2.08217 -0.00001 0.00000 -0.00003 -0.00004 2.08213 A24 2.09139 0.00002 0.00000 0.00004 0.00004 2.09143 A25 2.06521 0.00017 -0.00010 0.00010 0.00000 2.06521 A26 2.16595 -0.00009 0.00003 0.00047 0.00050 2.16645 A27 2.05202 -0.00008 0.00007 -0.00057 -0.00050 2.05152 A28 1.95627 -0.00013 0.00007 -0.00006 0.00002 1.95629 A29 1.99650 0.00004 -0.00006 0.00111 0.00104 1.99754 D1 -2.86771 0.00004 -0.00134 0.10271 0.10137 -2.76635 D2 0.29018 0.00002 -0.00146 0.10596 0.10450 0.39468 D3 -0.75930 0.00003 -0.00140 0.10387 0.10247 -0.65683 D4 2.39860 0.00001 -0.00152 0.10712 0.10560 2.50420 D5 1.32374 0.00000 -0.00136 0.10537 0.10401 1.42774 D6 -1.80156 -0.00001 -0.00148 0.10862 0.10714 -1.69442 D7 -3.12111 -0.00005 -0.00006 0.00385 0.00379 -3.11733 D8 0.02196 -0.00005 0.00003 0.00499 0.00503 0.02698 D9 0.00465 -0.00003 0.00005 0.00067 0.00072 0.00537 D10 -3.13547 -0.00004 0.00015 0.00181 0.00196 -3.13351 D11 3.12157 0.00002 0.00010 -0.00401 -0.00391 3.11767 D12 -0.02090 0.00000 0.00010 -0.00522 -0.00512 -0.02601 D13 -0.00407 0.00001 -0.00002 -0.00085 -0.00087 -0.00494 D14 3.13664 -0.00001 -0.00002 -0.00206 -0.00208 3.13456 D15 -0.00329 0.00003 0.00004 -0.00002 0.00002 -0.00327 D16 3.13701 0.00003 0.00036 0.00203 0.00238 3.13939 D17 3.13682 0.00003 -0.00006 -0.00118 -0.00123 3.13559 D18 -0.00607 0.00004 0.00026 0.00087 0.00114 -0.00494 D19 0.00118 0.00000 -0.00016 -0.00043 -0.00060 0.00058 D20 -3.13741 -0.00001 -0.00006 0.00056 0.00051 -3.13690 D21 -3.13908 0.00000 -0.00049 -0.00253 -0.00303 3.14108 D22 0.00551 -0.00002 -0.00038 -0.00154 -0.00192 0.00359 D23 -0.00058 -0.00003 0.00020 0.00024 0.00044 -0.00014 D24 -3.13810 -0.00003 0.00014 0.00119 0.00133 -3.13677 D25 3.13810 -0.00001 0.00009 -0.00072 -0.00063 3.13747 D26 0.00058 -0.00002 0.00004 0.00022 0.00026 0.00084 D27 -3.10137 -0.00005 -0.00207 -0.01482 -0.01689 -3.11825 D28 0.03989 0.00002 -0.00241 -0.01511 -0.01753 0.02237 D29 0.04330 -0.00006 -0.00196 -0.01380 -0.01576 0.02754 D30 -3.09862 0.00000 -0.00230 -0.01409 -0.01640 -3.11502 D31 0.00210 0.00002 -0.00011 0.00040 0.00029 0.00239 D32 -3.13861 0.00004 -0.00011 0.00161 0.00151 -3.13711 D33 3.13958 0.00003 -0.00005 -0.00055 -0.00061 3.13897 D34 -0.00113 0.00005 -0.00005 0.00066 0.00061 -0.00052 D35 -3.13574 0.00003 -0.00028 -0.00419 -0.00447 -3.14021 D36 0.00617 -0.00004 0.00004 -0.00392 -0.00388 0.00229 D37 0.01891 -0.00004 -0.00106 -0.00098 -0.00204 0.01687 D38 -3.12302 0.00003 -0.00140 -0.00127 -0.00267 -3.12569 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.182531 0.001800 NO RMS Displacement 0.035506 0.001200 NO Predicted change in Energy=-8.940579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051188 0.048380 -0.052944 2 6 0 -0.004391 0.011333 1.450480 3 6 0 1.199167 -0.206286 2.118486 4 6 0 1.238413 -0.269076 3.502308 5 6 0 0.083036 -0.113943 4.272737 6 6 0 -1.117372 0.106827 3.594600 7 6 0 -1.160923 0.169827 2.209696 8 1 0 -2.105593 0.346586 1.707146 9 1 0 -2.027183 0.234906 4.169534 10 5 0 0.092682 -0.173007 5.835597 11 8 0 -1.091453 -0.037560 6.494792 12 1 0 -0.981750 -0.086397 7.449300 13 8 0 1.218696 -0.353940 6.589353 14 1 0 2.028209 -0.430359 6.081408 15 1 0 2.199930 -0.442675 3.977353 16 1 0 2.112057 -0.324574 1.544930 17 1 0 -0.932885 0.583132 -0.406420 18 1 0 0.834266 0.535726 -0.462456 19 1 0 -0.089172 -0.964589 -0.461270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504608 0.000000 3 C 2.518601 1.393607 0.000000 4 C 3.795216 2.415199 1.385802 0.000000 5 C 4.330806 2.826389 2.427977 1.397327 0.000000 6 C 3.800624 2.417664 2.764653 2.387371 1.396276 7 C 2.523054 1.392514 2.391611 2.760487 2.425715 8 H 2.721658 2.143204 3.375842 3.844999 3.403592 9 H 4.665691 3.396311 3.848478 3.370950 2.141348 10 B 5.894457 4.390063 3.878444 2.601185 1.564005 11 O 6.630414 5.160347 4.942415 3.799584 2.514516 12 H 7.560937 6.078702 5.760933 4.532245 3.350385 13 O 6.774554 5.295034 4.473348 3.088275 2.591145 14 H 6.494871 5.076618 4.054907 2.702137 2.674903 15 H 4.642409 3.383821 2.124334 1.086425 2.162534 16 H 2.715129 2.145019 1.084585 2.144215 3.406203 17 H 1.090089 2.153400 3.397642 4.551807 4.838649 18 H 1.090521 2.153522 2.710165 4.065759 4.838230 19 H 1.092831 2.148115 2.981607 4.237472 4.812907 6 7 8 9 10 6 C 0.000000 7 C 1.387020 0.000000 8 H 2.143957 1.084529 0.000000 9 H 1.083840 2.143736 2.466166 0.000000 10 B 2.562148 3.851780 4.706006 2.726900 0.000000 11 O 2.903900 4.290674 4.908931 2.521241 1.362006 12 H 3.861921 5.248923 5.867097 3.457315 1.940604 13 O 3.825972 5.011817 5.947906 4.091209 1.367038 14 H 4.045671 5.051824 6.068453 4.532553 1.967973 15 H 3.384219 3.846440 4.930953 4.285386 2.822461 16 H 3.849216 3.376202 4.273797 4.933038 4.744540 17 H 4.033493 2.658362 2.428654 4.717850 6.370738 18 H 4.522450 3.354856 3.658650 5.452863 6.381044 19 H 4.319168 3.093479 3.238389 5.161301 6.349032 11 12 13 14 15 11 O 0.000000 12 H 0.962031 0.000000 13 O 2.333629 2.377614 0.000000 14 H 3.171351 3.324048 0.958728 0.000000 15 H 4.163510 4.722757 2.791637 2.111086 0.000000 16 H 5.903049 6.670078 5.123003 4.538485 2.436873 17 H 6.930883 7.884351 7.378906 7.203274 5.484914 18 H 7.241572 8.141304 7.118097 6.721679 4.747022 19 H 7.088777 8.009060 7.196853 6.897488 5.021330 16 17 18 19 16 H 0.000000 17 H 3.728722 0.000000 18 H 2.530310 1.768675 0.000000 19 H 3.046287 1.763605 1.761728 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668099 -0.020614 0.013460 2 6 0 2.163712 -0.009748 -0.009965 3 6 0 1.461863 1.194175 0.000799 4 6 0 0.076121 1.204673 0.008160 5 6 0 -0.662513 0.018548 0.001189 6 6 0 0.049512 -1.182457 -0.012804 7 6 0 1.436437 -1.197212 -0.019688 8 1 0 1.965804 -2.143651 -0.034783 9 1 0 -0.500185 -2.116502 -0.023023 10 5 0 -2.226330 -0.005641 0.003000 11 8 0 -2.853984 -1.214227 0.023719 12 1 0 -3.811819 -1.124486 0.021850 13 8 0 -3.010739 1.113828 -0.013863 14 1 0 -2.523783 1.939202 -0.041991 15 1 0 -0.426010 2.168040 0.018574 16 1 0 2.010497 2.129764 0.000833 17 1 0 4.061116 -0.962286 -0.370056 18 1 0 4.077025 0.793015 -0.586560 19 1 0 4.037404 0.104119 1.034408 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6456850 0.7397112 0.6173289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1836414209 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.08D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001865 0.000015 -0.000091 Ang= -0.21 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546219763 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119602 0.000103659 0.000038950 2 6 0.000158748 -0.000104031 -0.000071313 3 6 -0.000038476 0.000093883 -0.000306700 4 6 -0.000255058 0.000024234 0.000355615 5 6 0.000743688 -0.000007346 -0.000061763 6 6 -0.000397863 0.000160314 -0.000079377 7 6 -0.000143629 -0.000054108 0.000152548 8 1 0.000044068 0.000003121 -0.000009070 9 1 0.000040728 -0.000073017 -0.000036049 10 5 -0.000295924 -0.000118391 -0.000215006 11 8 -0.000214257 0.000007510 -0.000030968 12 1 0.000100352 0.000015193 0.000086066 13 8 0.000035698 0.000083420 0.000283091 14 1 0.000253646 -0.000079710 -0.000164390 15 1 -0.000000613 0.000044832 0.000056418 16 1 -0.000043317 -0.000087365 0.000005640 17 1 0.000084959 -0.000081399 0.000001805 18 1 0.000052977 -0.000047953 -0.000018105 19 1 -0.000006122 0.000117155 0.000012609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743688 RMS 0.000168325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333977 RMS 0.000089264 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 13 14 15 16 17 18 19 21 20 23 22 24 25 26 DE= -1.31D-05 DEPred=-8.94D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.7203D-01 7.7329D-01 Trust test= 1.47D+00 RLast= 2.58D-01 DXMaxT set to 1.72D-01 ITU= 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00048 0.00258 0.01102 0.01774 Eigenvalues --- 0.01898 0.02069 0.02500 0.02798 0.02831 Eigenvalues --- 0.02847 0.02886 0.03057 0.03507 0.06721 Eigenvalues --- 0.07776 0.12359 0.14263 0.15868 0.15897 Eigenvalues --- 0.15988 0.15999 0.16077 0.16158 0.16235 Eigenvalues --- 0.21266 0.22137 0.23234 0.23357 0.24111 Eigenvalues --- 0.24572 0.25143 0.28155 0.31228 0.31911 Eigenvalues --- 0.32447 0.32818 0.33227 0.33334 0.33454 Eigenvalues --- 0.33890 0.39437 0.49453 0.50042 0.51609 Eigenvalues --- 0.52284 0.56295 0.56992 0.59641 0.60473 Eigenvalues --- 0.75074 Eigenvalue 1 is 1.11D-08 Eigenvector: D6 D4 D2 D5 D3 1 0.42092 0.41409 0.40981 0.40625 0.39941 D1 D8 D12 D7 D11 1 0.39514 0.02383 -0.01951 0.01895 -0.01742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-2.05859461D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25372 -1.29196 0.03824 Iteration 1 RMS(Cart)= 0.06892353 RMS(Int)= 0.01904675 Iteration 2 RMS(Cart)= 0.02461651 RMS(Int)= 0.00074080 Iteration 3 RMS(Cart)= 0.00077426 RMS(Int)= 0.00000958 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84330 -0.00003 0.00016 0.00026 0.00042 2.84372 R2 2.05997 -0.00011 0.00116 0.00078 0.00194 2.06191 R3 2.06079 0.00003 -0.00122 -0.00225 -0.00347 2.05732 R4 2.06515 -0.00011 0.00069 0.00003 0.00072 2.06588 R5 2.63354 -0.00009 -0.00078 -0.00178 -0.00256 2.63097 R6 2.63147 0.00016 0.00075 0.00243 0.00318 2.63465 R7 2.61879 0.00023 0.00078 0.00380 0.00457 2.62336 R8 2.04957 -0.00003 -0.00016 -0.00075 -0.00091 2.04866 R9 2.64056 -0.00033 -0.00091 -0.00702 -0.00793 2.63264 R10 2.05305 0.00002 0.00002 0.00065 0.00067 2.05372 R11 2.63858 0.00033 0.00072 0.00562 0.00634 2.64492 R12 2.95554 -0.00004 -0.00026 -0.00254 -0.00280 2.95274 R13 2.62109 -0.00004 -0.00099 -0.00227 -0.00326 2.61783 R14 2.04816 -0.00006 0.00010 -0.00077 -0.00067 2.04749 R15 2.04946 -0.00003 0.00027 0.00016 0.00043 2.04989 R16 2.57382 0.00013 0.00038 0.00456 0.00494 2.57875 R17 2.58333 0.00030 -0.00097 0.00328 0.00231 2.58564 R18 1.81798 0.00010 -0.00008 0.00085 0.00077 1.81874 R19 1.81173 0.00031 -0.00047 0.00201 0.00154 1.81328 A1 1.94040 0.00006 -0.00040 0.00187 0.00147 1.94187 A2 1.94011 0.00000 0.00114 0.00029 0.00143 1.94154 A3 1.93008 0.00002 -0.00034 0.00006 -0.00028 1.92980 A4 1.89203 0.00001 0.00062 0.00147 0.00208 1.89411 A5 1.88120 -0.00005 -0.00222 -0.00439 -0.00662 1.87458 A6 1.87774 -0.00004 0.00117 0.00054 0.00171 1.87945 A7 2.10559 -0.00005 0.00288 0.00191 0.00479 2.11038 A8 2.11315 0.00004 -0.00290 -0.00245 -0.00535 2.10779 A9 2.06429 0.00001 -0.00004 0.00054 0.00050 2.06479 A10 2.10620 -0.00001 0.00004 -0.00041 -0.00038 2.10582 A11 2.08341 0.00000 0.00022 0.00035 0.00057 2.08398 A12 2.09358 0.00001 -0.00026 0.00007 -0.00019 2.09339 A13 2.12014 0.00001 -0.00009 -0.00062 -0.00072 2.11941 A14 2.05888 0.00005 0.00003 0.00362 0.00363 2.06251 A15 2.10417 -0.00006 0.00006 -0.00301 -0.00298 2.10119 A16 2.04950 0.00006 0.00008 0.00272 0.00280 2.05230 A17 2.14321 0.00001 0.00027 0.00178 0.00205 2.14526 A18 2.09046 -0.00007 -0.00035 -0.00449 -0.00484 2.08562 A19 2.11661 -0.00008 0.00001 -0.00259 -0.00258 2.11403 A20 2.07457 0.00004 0.00001 0.00186 0.00187 2.07643 A21 2.09200 0.00004 -0.00002 0.00075 0.00072 2.09273 A22 2.10963 0.00000 0.00000 0.00037 0.00036 2.10998 A23 2.08213 -0.00003 -0.00005 -0.00145 -0.00151 2.08062 A24 2.09143 0.00003 0.00004 0.00107 0.00110 2.09253 A25 2.06521 0.00013 -0.00016 0.00331 0.00311 2.06832 A26 2.16645 -0.00014 0.00068 -0.00313 -0.00248 2.16397 A27 2.05152 0.00001 -0.00052 -0.00019 -0.00073 2.05079 A28 1.95629 -0.00015 0.00015 -0.00591 -0.00576 1.95053 A29 1.99754 0.00000 0.00120 -0.00133 -0.00013 1.99741 D1 -2.76635 0.00001 0.12478 0.13626 0.26105 -2.50530 D2 0.39468 -0.00001 0.12850 0.13612 0.26462 0.65930 D3 -0.65683 0.00006 0.12607 0.13961 0.26569 -0.39114 D4 2.50420 0.00004 0.12979 0.13946 0.26925 2.77345 D5 1.42774 0.00001 0.12806 0.14051 0.26858 1.69632 D6 -1.69442 0.00000 0.13178 0.14037 0.27215 -1.42227 D7 -3.11733 -0.00004 0.00464 -0.00620 -0.00155 -3.11888 D8 0.02698 -0.00006 0.00636 -0.01101 -0.00464 0.02234 D9 0.00537 -0.00003 0.00099 -0.00609 -0.00510 0.00027 D10 -3.13351 -0.00004 0.00271 -0.01090 -0.00819 3.14149 D11 3.11767 0.00003 -0.00473 -0.00104 -0.00576 3.11191 D12 -0.02601 0.00002 -0.00625 -0.00862 -0.01485 -0.04087 D13 -0.00494 0.00001 -0.00112 -0.00120 -0.00233 -0.00727 D14 3.13456 0.00001 -0.00264 -0.00878 -0.01143 3.12314 D15 -0.00327 0.00002 0.00009 0.00786 0.00795 0.00468 D16 3.13939 0.00002 0.00360 0.01634 0.01996 -3.12383 D17 3.13559 0.00004 -0.00164 0.01270 0.01106 -3.13654 D18 -0.00494 0.00003 0.00187 0.02118 0.02307 0.01814 D19 0.00058 -0.00001 -0.00103 -0.00211 -0.00314 -0.00256 D20 -3.13690 -0.00003 0.00054 -0.00635 -0.00582 3.14047 D21 3.14108 0.00000 -0.00463 -0.01081 -0.01542 3.12566 D22 0.00359 -0.00002 -0.00306 -0.01504 -0.01809 -0.01450 D23 -0.00014 -0.00001 0.00090 -0.00524 -0.00434 -0.00448 D24 -3.13677 -0.00003 0.00191 -0.00973 -0.00782 3.13859 D25 3.13747 0.00001 -0.00062 -0.00112 -0.00174 3.13573 D26 0.00084 -0.00001 0.00039 -0.00562 -0.00523 -0.00438 D27 -3.11825 -0.00002 -0.02472 0.00195 -0.02276 -3.14102 D28 0.02237 0.00003 -0.02611 -0.01168 -0.03779 -0.01543 D29 0.02754 -0.00004 -0.02312 -0.00239 -0.02551 0.00204 D30 -3.11502 0.00001 -0.02450 -0.01603 -0.04054 3.12763 D31 0.00239 0.00000 0.00017 0.00697 0.00714 0.00953 D32 -3.13711 0.00001 0.00170 0.01459 0.01630 -3.12080 D33 3.13897 0.00003 -0.00085 0.01152 0.01066 -3.13355 D34 -0.00052 0.00004 0.00068 0.01914 0.01982 0.01930 D35 -3.14021 0.00005 -0.00609 -0.01771 -0.02380 3.11917 D36 0.00229 0.00001 -0.00479 -0.00497 -0.00975 -0.00746 D37 0.01687 -0.00007 -0.00437 0.01667 0.01228 0.02914 D38 -3.12569 -0.00002 -0.00575 0.00313 -0.00261 -3.12830 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.468540 0.001800 NO RMS Displacement 0.091364 0.001200 NO Predicted change in Energy=-3.156773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052764 0.044585 -0.052447 2 6 0 0.000530 0.012287 1.451093 3 6 0 1.207483 -0.171592 2.120282 4 6 0 1.246686 -0.227361 3.506829 5 6 0 0.088508 -0.107861 4.271788 6 6 0 -1.121333 0.074330 3.592044 7 6 0 -1.162902 0.138688 2.208871 8 1 0 -2.109048 0.299778 1.703348 9 1 0 -2.036326 0.167091 4.164862 10 5 0 0.092386 -0.167025 5.833186 11 8 0 -1.095571 -0.040445 6.492671 12 1 0 -0.983637 -0.110742 7.445988 13 8 0 1.217278 -0.357047 6.588598 14 1 0 2.028672 -0.428888 6.081442 15 1 0 2.212651 -0.355373 3.988095 16 1 0 2.123100 -0.272064 1.548591 17 1 0 -0.790182 0.766522 -0.406793 18 1 0 0.916127 0.303590 -0.476005 19 1 0 -0.337112 -0.934162 -0.447815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504831 0.000000 3 C 2.521052 1.392250 0.000000 4 C 3.798812 2.415862 1.388222 0.000000 5 C 4.329227 2.824623 2.425932 1.393132 0.000000 6 C 3.798031 2.417870 2.765853 2.388680 1.399629 7 C 2.520877 1.394194 2.392247 2.761304 2.425374 8 H 2.715924 2.143969 3.375708 3.845956 3.404748 9 H 4.662104 3.396658 3.849325 3.371463 2.145216 10 B 5.891224 4.386722 3.876741 2.597688 1.562523 11 O 6.628216 5.159624 4.943586 3.799520 2.517719 12 H 7.557591 6.076388 5.759154 4.528235 3.350381 13 O 6.773315 5.292527 4.472173 3.084636 2.589174 14 H 6.494702 5.074262 4.053560 2.698286 2.672479 15 H 4.649521 3.386005 2.129052 1.086780 2.157250 16 H 2.719921 2.143750 1.084103 2.145879 3.403282 17 H 1.091118 2.155420 3.355120 4.522507 4.840017 18 H 1.088685 2.153342 2.655446 4.031643 4.836919 19 H 1.093214 2.148400 3.092315 4.318240 4.810258 6 7 8 9 10 6 C 0.000000 7 C 1.385293 0.000000 8 H 2.143265 1.084757 0.000000 9 H 1.083483 2.142329 2.466160 0.000000 10 B 2.560095 3.847710 4.703168 2.725134 0.000000 11 O 2.903011 4.288072 4.907189 2.519283 1.364618 12 H 3.860842 5.246118 5.866259 3.457042 1.939620 13 O 3.825509 5.009293 5.946557 4.090863 1.368261 14 H 4.046340 5.050257 6.067899 4.533506 1.969621 15 H 3.384812 3.847608 4.932178 4.284626 2.816977 16 H 3.849940 3.376758 4.273410 4.933412 4.742635 17 H 4.071792 2.715657 2.531788 4.776214 6.370854 18 H 4.555527 3.399723 3.728442 5.502113 6.380119 19 H 4.237042 2.981765 3.047929 5.037546 6.342235 11 12 13 14 15 11 O 0.000000 12 H 0.962437 0.000000 13 O 2.336388 2.374830 0.000000 14 H 3.175042 3.322230 0.959545 0.000000 15 H 4.161299 4.715202 2.784490 2.102703 0.000000 16 H 5.904017 6.667619 5.121465 4.536547 2.442568 17 H 6.953205 7.903998 7.363952 7.174409 5.439732 18 H 7.261386 8.157129 7.101813 6.691367 4.695039 19 H 7.038774 7.962924 7.229129 6.963005 5.149134 16 17 18 19 16 H 0.000000 17 H 3.659152 0.000000 18 H 2.426344 1.769346 0.000000 19 H 3.236766 1.760478 1.761657 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667267 -0.023135 0.018681 2 6 0 2.162817 -0.005776 -0.010379 3 6 0 1.461185 1.196751 -0.009274 4 6 0 0.072995 1.206260 -0.009033 5 6 0 -0.661657 0.022587 -0.004323 6 6 0 0.050516 -1.182307 -0.002999 7 6 0 1.435721 -1.195359 -0.011565 8 1 0 1.967360 -2.140727 -0.029906 9 1 0 -0.498454 -2.116398 0.003489 10 5 0 -2.223898 -0.007094 -0.002418 11 8 0 -2.852264 -1.218419 0.002948 12 1 0 -3.809785 -1.123517 0.023720 13 8 0 -3.010145 1.112609 0.012343 14 1 0 -2.523728 1.939572 -0.003761 15 1 0 -0.433541 2.167640 -0.025172 16 1 0 2.008715 2.132427 -0.008244 17 1 0 4.065335 -0.838032 -0.587969 18 1 0 4.079729 0.915008 -0.348739 19 1 0 4.030062 -0.168145 1.039695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6413005 0.7403061 0.6175933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1749763343 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.10D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004859 0.000028 -0.000155 Ang= -0.56 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546175397 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030326 -0.000379565 0.000066210 2 6 0.000527079 -0.000534221 -0.000125326 3 6 -0.000187528 -0.000219725 0.000228933 4 6 0.001071714 0.000586370 -0.000835589 5 6 -0.002937712 0.000735743 0.000502769 6 6 0.001149783 -0.000221320 -0.000405951 7 6 -0.000213567 0.000648133 0.000061130 8 1 -0.000082790 -0.000615436 -0.000009652 9 1 0.000073600 0.000374337 0.000220449 10 5 -0.000641784 -0.001346087 0.001550779 11 8 0.001951496 -0.000260282 -0.000686436 12 1 -0.000157523 0.000302172 -0.000170110 13 8 -0.000130007 0.000793928 -0.000315044 14 1 -0.000563050 -0.000224236 0.000289060 15 1 -0.000061873 -0.000502945 -0.000569397 16 1 0.000164226 0.000330204 -0.000044769 17 1 0.000334590 -0.000075746 0.000339258 18 1 0.000684893 0.000416725 -0.000334527 19 1 0.000048781 0.000191950 0.000238212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937712 RMS 0.000703943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972571 RMS 0.000409462 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= 4.44D-05 DEPred=-3.16D-05 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.60D-01 DXMaxT set to 8.60D-02 ITU= -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 ITU= 0 -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00044 0.01083 0.01272 0.01768 Eigenvalues --- 0.01986 0.02108 0.02477 0.02802 0.02829 Eigenvalues --- 0.02848 0.02894 0.03113 0.03632 0.06752 Eigenvalues --- 0.07819 0.12723 0.14585 0.15865 0.15944 Eigenvalues --- 0.15998 0.16026 0.16140 0.16168 0.16336 Eigenvalues --- 0.21816 0.22224 0.23219 0.23345 0.24177 Eigenvalues --- 0.24624 0.25195 0.28660 0.31241 0.32131 Eigenvalues --- 0.32440 0.32830 0.33289 0.33336 0.33479 Eigenvalues --- 0.34035 0.42215 0.49195 0.50422 0.51589 Eigenvalues --- 0.52815 0.56597 0.57028 0.59795 0.60497 Eigenvalues --- 0.73827 Eigenvalue 1 is 2.23D-08 Eigenvector: D6 D4 D2 D5 D3 1 0.42174 0.41431 0.41076 0.40475 0.39731 D1 D8 D7 D11 D12 1 0.39376 0.03172 0.02441 -0.01953 -0.01862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-3.47670819D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12749 1.15809 -0.33873 0.05315 Iteration 1 RMS(Cart)= 0.03579090 RMS(Int)= 0.00148206 Iteration 2 RMS(Cart)= 0.00153544 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84372 -0.00031 -0.00036 -0.00004 -0.00040 2.84332 R2 2.06191 -0.00039 -0.00154 0.00081 -0.00073 2.06119 R3 2.05732 0.00084 0.00281 -0.00051 0.00231 2.05962 R4 2.06588 -0.00027 -0.00051 0.00021 -0.00030 2.06557 R5 2.63097 -0.00045 0.00210 -0.00089 0.00121 2.63218 R6 2.63465 0.00019 -0.00264 0.00080 -0.00184 2.63281 R7 2.62336 -0.00041 -0.00386 0.00061 -0.00325 2.62011 R8 2.04866 0.00013 0.00076 -0.00009 0.00066 2.04932 R9 2.63264 0.00168 0.00679 -0.00016 0.00663 2.63927 R10 2.05372 -0.00025 -0.00058 -0.00018 -0.00076 2.05296 R11 2.64492 -0.00089 -0.00542 0.00036 -0.00506 2.63985 R12 2.95274 0.00070 0.00246 0.00022 0.00268 2.95542 R13 2.61783 -0.00003 0.00267 -0.00084 0.00183 2.61966 R14 2.04749 0.00009 0.00060 0.00010 0.00070 2.04818 R15 2.04989 -0.00001 -0.00034 0.00018 -0.00016 2.04974 R16 2.57875 -0.00197 -0.00423 -0.00080 -0.00504 2.57372 R17 2.58564 -0.00066 -0.00208 -0.00125 -0.00333 2.58230 R18 1.81874 -0.00021 -0.00070 -0.00006 -0.00077 1.81798 R19 1.81328 -0.00061 -0.00139 -0.00061 -0.00200 1.81128 A1 1.94187 -0.00035 -0.00145 -0.00023 -0.00167 1.94019 A2 1.94154 0.00010 -0.00098 0.00121 0.00022 1.94176 A3 1.92980 -0.00010 0.00019 -0.00068 -0.00049 1.92932 A4 1.89411 -0.00002 -0.00173 0.00088 -0.00084 1.89327 A5 1.87458 0.00025 0.00532 -0.00181 0.00351 1.87809 A6 1.87945 0.00015 -0.00118 0.00058 -0.00060 1.87885 A7 2.11038 0.00018 -0.00359 0.00266 -0.00093 2.10945 A8 2.10779 -0.00024 0.00409 -0.00270 0.00140 2.10919 A9 2.06479 0.00006 -0.00046 -0.00001 -0.00047 2.06432 A10 2.10582 -0.00008 0.00032 0.00004 0.00036 2.10618 A11 2.08398 0.00005 -0.00045 0.00021 -0.00024 2.08373 A12 2.09339 0.00002 0.00012 -0.00025 -0.00013 2.09326 A13 2.11941 0.00019 0.00065 0.00004 0.00070 2.12011 A14 2.06251 -0.00060 -0.00327 -0.00045 -0.00372 2.05879 A15 2.10119 0.00042 0.00268 0.00040 0.00308 2.10427 A16 2.05230 -0.00055 -0.00248 -0.00029 -0.00277 2.04953 A17 2.14526 -0.00004 -0.00170 -0.00003 -0.00173 2.14353 A18 2.08562 0.00058 0.00417 0.00032 0.00449 2.09012 A19 2.11403 0.00033 0.00228 0.00030 0.00258 2.11661 A20 2.07643 -0.00036 -0.00166 -0.00032 -0.00198 2.07445 A21 2.09273 0.00002 -0.00062 0.00001 -0.00061 2.09212 A22 2.10998 0.00005 -0.00030 -0.00008 -0.00038 2.10961 A23 2.08062 -0.00001 0.00131 -0.00001 0.00130 2.08192 A24 2.09253 -0.00004 -0.00096 0.00009 -0.00087 2.09166 A25 2.06832 -0.00035 -0.00294 0.00021 -0.00275 2.06557 A26 2.16397 0.00066 0.00238 0.00084 0.00320 2.16717 A27 2.05079 -0.00030 0.00065 -0.00098 -0.00034 2.05044 A28 1.95053 0.00031 0.00520 0.00007 0.00527 1.95581 A29 1.99741 -0.00004 0.00026 0.00179 0.00205 1.99946 D1 -2.50530 0.00011 -0.20202 0.10645 -0.09556 -2.60086 D2 0.65930 0.00001 -0.20453 0.10915 -0.09538 0.56392 D3 -0.39114 -0.00009 -0.20588 0.10825 -0.09763 -0.48877 D4 2.77345 -0.00019 -0.20839 0.11095 -0.09744 2.67601 D5 1.69632 0.00010 -0.20788 0.10932 -0.09856 1.59776 D6 -1.42227 0.00000 -0.21038 0.11201 -0.09837 -1.52064 D7 -3.11888 0.00000 0.00228 0.00444 0.00671 -3.11216 D8 0.02234 0.00003 0.00556 0.00601 0.01157 0.03391 D9 0.00027 0.00009 0.00478 0.00177 0.00655 0.00682 D10 3.14149 0.00012 0.00806 0.00335 0.01141 -3.13029 D11 3.11191 0.00014 0.00415 -0.00313 0.00101 3.11292 D12 -0.04087 0.00029 0.01173 -0.00276 0.00896 -0.03191 D13 -0.00727 0.00004 0.00174 -0.00054 0.00120 -0.00607 D14 3.12314 0.00019 0.00933 -0.00018 0.00915 3.13229 D15 0.00468 -0.00010 -0.00684 -0.00127 -0.00810 -0.00343 D16 -3.12383 -0.00029 -0.01588 -0.00096 -0.01685 -3.14068 D17 -3.13654 -0.00013 -0.01014 -0.00285 -0.01299 3.13366 D18 0.01814 -0.00032 -0.01918 -0.00255 -0.02173 -0.00360 D19 -0.00256 -0.00002 0.00218 -0.00050 0.00169 -0.00087 D20 3.14047 -0.00001 0.00509 0.00064 0.00572 -3.13700 D21 3.12566 0.00017 0.01142 -0.00081 0.01061 3.13627 D22 -0.01450 0.00017 0.01432 0.00032 0.01464 0.00014 D23 -0.00448 0.00014 0.00438 0.00173 0.00612 0.00164 D24 3.13859 0.00013 0.00754 0.00270 0.01025 -3.13435 D25 3.13573 0.00014 0.00156 0.00064 0.00221 3.13794 D26 -0.00438 0.00013 0.00472 0.00161 0.00633 0.00195 D27 -3.14102 -0.00024 0.01011 -0.02152 -0.01142 3.13075 D28 -0.01543 0.00027 0.02222 -0.01619 0.00603 -0.00939 D29 0.00204 -0.00024 0.01309 -0.02037 -0.00728 -0.00525 D30 3.12763 0.00027 0.02520 -0.01504 0.01017 3.13779 D31 0.00953 -0.00015 -0.00641 -0.00123 -0.00765 0.00188 D32 -3.12080 -0.00031 -0.01405 -0.00160 -0.01566 -3.13646 D33 -3.13355 -0.00014 -0.00960 -0.00222 -0.01182 3.13781 D34 0.01930 -0.00030 -0.01724 -0.00258 -0.01983 -0.00053 D35 3.11917 0.00047 0.01883 0.00119 0.02000 3.13918 D36 -0.00746 -0.00001 0.00750 -0.00381 0.00370 -0.00377 D37 0.02914 -0.00048 -0.01382 -0.01368 -0.02750 0.00164 D38 -3.12830 0.00002 -0.00182 -0.00839 -0.01021 -3.13851 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.177343 0.001800 NO RMS Displacement 0.035802 0.001200 NO Predicted change in Energy=-6.321509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052627 0.045750 -0.053092 2 6 0 -0.000785 0.013850 1.450296 3 6 0 1.205833 -0.175952 2.119767 4 6 0 1.244226 -0.239419 3.504284 5 6 0 0.084779 -0.112376 4.272498 6 6 0 -1.119669 0.082822 3.592297 7 6 0 -1.162382 0.145949 2.208131 8 1 0 -2.109811 0.303095 1.703950 9 1 0 -2.032816 0.191165 4.166020 10 5 0 0.092624 -0.173033 5.835243 11 8 0 -1.090198 -0.025547 6.494101 12 1 0 -0.981431 -0.079937 7.448416 13 8 0 1.215474 -0.363958 6.590273 14 1 0 2.024025 -0.460022 6.084592 15 1 0 2.209169 -0.387843 3.980808 16 1 0 2.122513 -0.270359 1.548078 17 1 0 -0.851444 0.699341 -0.405812 18 1 0 0.890331 0.394846 -0.473635 19 1 0 -0.243266 -0.954062 -0.451586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504619 0.000000 3 C 2.520752 1.392891 0.000000 4 C 3.797114 2.415174 1.386503 0.000000 5 C 4.330659 2.826319 2.427973 1.396642 0.000000 6 C 3.798528 2.417608 2.764647 2.387381 1.396951 7 C 2.520857 1.393223 2.391625 2.760486 2.425645 8 H 2.717615 2.143827 3.375780 3.845139 3.403863 9 H 4.662960 3.396432 3.848477 3.370802 2.141889 10 B 5.894187 4.389921 3.878660 2.600761 1.563941 11 O 6.629281 5.160266 4.942589 3.799248 2.514683 12 H 7.559834 6.078479 5.760889 4.531573 3.350270 13 O 6.775709 5.295412 4.474468 3.088634 2.591109 14 H 6.499188 5.079479 4.058321 2.704578 2.676792 15 H 4.645004 3.383599 2.124865 1.086379 2.161943 16 H 2.719357 2.144465 1.084455 2.144549 3.405845 17 H 1.090734 2.153754 3.372992 4.534529 4.839626 18 H 1.089905 2.154241 2.674151 4.043684 4.840657 19 H 1.093054 2.147745 3.052410 4.286288 4.809680 6 7 8 9 10 6 C 0.000000 7 C 1.386264 0.000000 8 H 2.143538 1.084673 0.000000 9 H 1.083851 2.143136 2.465815 0.000000 10 B 2.562405 3.851329 4.705847 2.726984 0.000000 11 O 2.903976 4.290007 4.908478 2.521003 1.361953 12 H 3.862027 5.248272 5.866757 3.457315 1.940255 13 O 3.826273 5.011724 5.947994 4.091033 1.366497 14 H 4.048336 5.054438 6.071324 4.534636 1.968462 15 H 3.384321 3.846384 4.931031 4.285323 2.822203 16 H 3.849067 3.376317 4.273841 4.932888 4.744439 17 H 4.054247 2.689911 2.488292 4.749266 6.372053 18 H 4.546346 3.386361 3.708254 5.487501 6.384415 19 H 4.265701 3.021405 3.116211 5.082944 6.344056 11 12 13 14 15 11 O 0.000000 12 H 0.962032 0.000000 13 O 2.332358 2.375599 0.000000 14 H 3.170938 3.322235 0.958486 0.000000 15 H 4.163379 4.722186 2.792366 2.113149 0.000000 16 H 5.902931 6.669686 5.123984 4.541545 2.437106 17 H 6.941993 7.893862 7.372107 7.192898 5.458182 18 H 7.255933 8.154005 7.111983 6.710172 4.711050 19 H 7.058471 7.982419 7.215534 6.935872 5.097172 16 17 18 19 16 H 0.000000 17 H 3.688146 0.000000 18 H 2.459287 1.769490 0.000000 19 H 3.172226 1.762304 1.762124 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668065 -0.022297 0.017553 2 6 0 2.163809 -0.006891 -0.011663 3 6 0 1.461494 1.195976 -0.014752 4 6 0 0.075049 1.205596 -0.006624 5 6 0 -0.662360 0.019517 0.000781 6 6 0 0.050837 -1.181657 -0.001388 7 6 0 1.437012 -1.195516 -0.008593 8 1 0 1.967319 -2.141692 -0.014966 9 1 0 -0.498332 -2.116079 -0.002642 10 5 0 -2.226085 -0.006275 0.004003 11 8 0 -2.852944 -1.215379 -0.001689 12 1 0 -3.810783 -1.125793 0.003052 13 8 0 -3.012104 1.111510 0.010573 14 1 0 -2.528168 1.938855 0.011730 15 1 0 -0.427667 2.168654 -0.010323 16 1 0 2.009100 2.131925 -0.027852 17 1 0 4.063219 -0.893675 -0.506141 18 1 0 4.081412 0.874613 -0.443522 19 1 0 4.031275 -0.062846 1.047699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6467373 0.7396745 0.6173107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1954933363 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001898 -0.000003 0.000008 Ang= 0.22 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546224724 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274276 0.000205990 -0.000074814 2 6 0.000250635 -0.000303419 -0.000144378 3 6 -0.000063708 0.000144646 -0.000423000 4 6 -0.000341573 0.000044853 0.000502841 5 6 0.000776652 -0.000136226 -0.000083354 6 6 -0.000479800 0.000288406 -0.000177507 7 6 -0.000188980 0.000011460 0.000229653 8 1 0.000051739 -0.000065654 -0.000020554 9 1 0.000058616 -0.000081683 -0.000031023 10 5 -0.000417595 0.000248971 -0.000325753 11 8 -0.000393512 -0.000115529 -0.000075528 12 1 0.000084636 0.000032163 0.000089308 13 8 0.000265175 -0.000057253 0.000618340 14 1 0.000396223 -0.000114468 -0.000335354 15 1 0.000024174 0.000055678 0.000068294 16 1 -0.000055507 -0.000154477 0.000004271 17 1 0.000225692 -0.000203590 0.000098186 18 1 0.000108971 0.000048459 -0.000050427 19 1 -0.000027560 0.000151672 0.000130799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776652 RMS 0.000244989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722953 RMS 0.000146601 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -4.93D-05 DEPred=-6.32D-05 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.4466D-01 7.4351D-01 Trust test= 7.80D-01 RLast= 2.48D-01 DXMaxT set to 1.45D-01 ITU= 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 ITU= 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00006 0.00901 0.01488 0.01630 Eigenvalues --- 0.01928 0.02097 0.02281 0.02721 0.02822 Eigenvalues --- 0.02849 0.02877 0.02987 0.03667 0.06863 Eigenvalues --- 0.07838 0.12748 0.14541 0.15910 0.15970 Eigenvalues --- 0.16003 0.16032 0.16144 0.16273 0.16372 Eigenvalues --- 0.21782 0.22166 0.23175 0.23388 0.24185 Eigenvalues --- 0.24673 0.25272 0.28926 0.31233 0.32141 Eigenvalues --- 0.32360 0.32843 0.33296 0.33336 0.33481 Eigenvalues --- 0.34081 0.42773 0.47951 0.50727 0.51237 Eigenvalues --- 0.53820 0.56687 0.57058 0.59675 0.60349 Eigenvalues --- 0.73611 Eigenvalue 1 is 4.25D-07 Eigenvector: D29 D27 D30 D28 D37 1 0.42493 0.41036 0.38957 0.37500 0.25761 D38 D6 D2 D4 D5 1 0.22255 0.21198 0.20564 0.19740 0.17533 Eigenvalue 2 is 5.86D-05 Eigenvector: D5 D3 D6 D4 D1 1 -0.36955 -0.36659 -0.36370 -0.36074 -0.35982 D2 D29 D27 D30 D28 1 -0.35397 0.21981 0.21869 0.20399 0.20287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.30813374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53193 0.20914 -1.22695 0.24299 0.24290 Iteration 1 RMS(Cart)= 0.05547103 RMS(Int)= 0.00157705 Iteration 2 RMS(Cart)= 0.00213394 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84332 -0.00010 -0.00014 -0.00041 -0.00055 2.84277 R2 2.06119 -0.00032 0.00000 -0.00054 -0.00054 2.06065 R3 2.05962 0.00013 -0.00051 0.00106 0.00055 2.06017 R4 2.06557 -0.00018 -0.00011 -0.00132 -0.00143 2.06414 R5 2.63218 -0.00014 -0.00070 -0.00133 -0.00202 2.63016 R6 2.63281 0.00022 0.00086 0.00141 0.00228 2.63509 R7 2.62011 0.00033 0.00111 0.00173 0.00284 2.62295 R8 2.04932 -0.00004 -0.00025 -0.00013 -0.00038 2.04895 R9 2.63927 -0.00040 -0.00153 -0.00247 -0.00400 2.63528 R10 2.05296 0.00004 0.00010 0.00002 0.00012 2.05308 R11 2.63985 0.00041 0.00141 0.00252 0.00393 2.64378 R12 2.95542 -0.00003 -0.00013 -0.00049 -0.00062 2.95480 R13 2.61966 -0.00009 -0.00078 -0.00093 -0.00171 2.61795 R14 2.04818 -0.00007 -0.00024 -0.00039 -0.00064 2.04755 R15 2.04974 -0.00005 0.00001 -0.00002 -0.00002 2.04972 R16 2.57372 0.00027 0.00077 -0.00027 0.00049 2.57421 R17 2.58230 0.00072 0.00121 0.00079 0.00199 2.58430 R18 1.81798 0.00010 0.00012 0.00062 0.00074 1.81872 R19 1.81128 0.00052 0.00062 0.00084 0.00146 1.81273 A1 1.94019 0.00001 -0.00007 0.00203 0.00197 1.94216 A2 1.94176 0.00003 0.00076 -0.00137 -0.00060 1.94116 A3 1.92932 -0.00010 -0.00019 -0.00039 -0.00059 1.92873 A4 1.89327 0.00000 0.00057 0.00027 0.00084 1.89411 A5 1.87809 0.00001 -0.00186 0.00013 -0.00173 1.87636 A6 1.87885 0.00006 0.00074 -0.00070 0.00005 1.87889 A7 2.10945 0.00001 0.00153 -0.00029 0.00122 2.11067 A8 2.10919 -0.00003 -0.00161 0.00001 -0.00162 2.10758 A9 2.06432 0.00002 0.00007 0.00049 0.00055 2.06487 A10 2.10618 -0.00003 -0.00019 -0.00023 -0.00042 2.10576 A11 2.08373 0.00001 0.00017 0.00010 0.00027 2.08400 A12 2.09326 0.00002 0.00001 0.00014 0.00015 2.09342 A13 2.12011 0.00002 0.00011 -0.00016 -0.00005 2.12006 A14 2.05879 0.00004 0.00002 0.00103 0.00104 2.05984 A15 2.10427 -0.00007 -0.00017 -0.00088 -0.00106 2.10322 A16 2.04953 0.00007 0.00026 0.00089 0.00116 2.05068 A17 2.14353 -0.00007 0.00064 0.00031 0.00095 2.14447 A18 2.09012 0.00000 -0.00091 -0.00118 -0.00209 2.08803 A19 2.11661 -0.00010 -0.00039 -0.00095 -0.00134 2.11526 A20 2.07445 0.00004 0.00009 0.00036 0.00044 2.07489 A21 2.09212 0.00006 0.00030 0.00062 0.00091 2.09303 A22 2.10961 0.00001 0.00012 -0.00004 0.00009 2.10969 A23 2.08192 -0.00005 -0.00042 -0.00080 -0.00123 2.08069 A24 2.09166 0.00004 0.00029 0.00085 0.00114 2.09280 A25 2.06557 0.00002 -0.00021 0.00356 0.00337 2.06894 A26 2.16717 -0.00025 -0.00007 -0.00200 -0.00205 2.16512 A27 2.05044 0.00023 0.00023 -0.00158 -0.00134 2.04910 A28 1.95581 -0.00012 -0.00067 -0.00428 -0.00495 1.95086 A29 1.99946 -0.00012 -0.00021 -0.00046 -0.00067 1.99879 D1 -2.60086 0.00001 0.07874 -0.02676 0.05198 -2.54889 D2 0.56392 -0.00004 0.07865 -0.03743 0.04121 0.60513 D3 -0.48877 0.00004 0.07994 -0.02596 0.05398 -0.43480 D4 2.67601 -0.00001 0.07985 -0.03663 0.04322 2.71922 D5 1.59776 0.00006 0.08124 -0.02799 0.05325 1.65102 D6 -1.52064 0.00001 0.08115 -0.03866 0.04249 -1.47815 D7 -3.11216 -0.00007 -0.00012 -0.01235 -0.01249 -3.12465 D8 0.03391 -0.00011 0.00062 -0.01538 -0.01477 0.01914 D9 0.00682 -0.00003 -0.00006 -0.00196 -0.00201 0.00481 D10 -3.13029 -0.00006 0.00068 -0.00498 -0.00430 -3.13459 D11 3.11292 0.00006 -0.00074 0.01181 0.01106 3.12398 D12 -0.03191 0.00008 -0.00270 0.01311 0.01040 -0.02151 D13 -0.00607 0.00002 -0.00086 0.00142 0.00057 -0.00550 D14 3.13229 0.00003 -0.00282 0.00272 -0.00009 3.13220 D15 -0.00343 0.00003 0.00200 0.00325 0.00525 0.00182 D16 -3.14068 0.00002 0.00857 0.00519 0.01376 -3.12692 D17 3.13366 0.00007 0.00126 0.00629 0.00755 3.14120 D18 -0.00360 0.00005 0.00783 0.00823 0.01605 0.01246 D19 -0.00087 -0.00003 -0.00292 -0.00381 -0.00673 -0.00760 D20 -3.13700 -0.00005 -0.00212 -0.00921 -0.01133 3.13485 D21 3.13627 -0.00001 -0.00965 -0.00579 -0.01544 3.12083 D22 0.00014 -0.00004 -0.00885 -0.01119 -0.02005 -0.01990 D23 0.00164 0.00002 0.00200 0.00325 0.00525 0.00689 D24 -3.13435 -0.00004 0.00055 -0.00295 -0.00240 -3.13674 D25 3.13794 0.00004 0.00122 0.00849 0.00971 -3.13553 D26 0.00195 -0.00002 -0.00023 0.00229 0.00207 0.00402 D27 3.13075 0.00008 -0.03728 -0.06174 -0.09901 3.03174 D28 -0.00939 -0.00002 -0.04256 -0.05126 -0.09382 -0.10321 D29 -0.00525 0.00005 -0.03646 -0.06727 -0.10373 -0.10897 D30 3.13779 -0.00005 -0.04174 -0.05679 -0.09853 3.03926 D31 0.00188 -0.00001 -0.00015 -0.00215 -0.00229 -0.00041 D32 -3.13646 -0.00003 0.00183 -0.00345 -0.00162 -3.13808 D33 3.13781 0.00005 0.00131 0.00411 0.00543 -3.13994 D34 -0.00053 0.00003 0.00329 0.00281 0.00610 0.00557 D35 3.13918 -0.00001 -0.00787 -0.00212 -0.00998 3.12919 D36 -0.00377 0.00008 -0.00294 -0.01189 -0.01483 -0.01860 D37 0.00164 -0.00001 -0.01606 -0.04579 -0.06184 -0.06020 D38 -3.13851 -0.00010 -0.02131 -0.03539 -0.05671 3.08797 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.328159 0.001800 NO RMS Displacement 0.055556 0.001200 NO Predicted change in Energy=-1.407111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052420 0.044771 -0.052732 2 6 0 -0.000043 0.009485 1.450271 3 6 0 1.210147 -0.143116 2.120580 4 6 0 1.249475 -0.194993 3.507057 5 6 0 0.087699 -0.099114 4.272427 6 6 0 -1.123449 0.061274 3.590755 7 6 0 -1.166529 0.114283 2.207081 8 1 0 -2.116802 0.242479 1.700087 9 1 0 -2.039575 0.142769 4.163534 10 5 0 0.093101 -0.162381 5.834748 11 8 0 -1.072911 0.070069 6.499590 12 1 0 -0.961350 -0.003921 7.452657 13 8 0 1.203506 -0.431044 6.586423 14 1 0 1.990168 -0.633676 6.076250 15 1 0 2.218594 -0.301069 3.986548 16 1 0 2.128842 -0.219754 1.549847 17 1 0 -0.837925 0.713702 -0.405710 18 1 0 0.897960 0.374351 -0.473064 19 1 0 -0.263940 -0.949803 -0.451720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504328 0.000000 3 C 2.520449 1.391820 0.000000 4 C 3.797962 2.415259 1.388004 0.000000 5 C 4.329819 2.825608 2.427400 1.394528 0.000000 6 C 3.797679 2.417932 2.765657 2.388189 1.399028 7 C 2.520480 1.394429 2.392138 2.760917 2.425754 8 H 2.715352 2.144146 3.375513 3.845561 3.404914 9 H 4.662111 3.396948 3.849167 3.370889 2.143749 10 B 5.892920 4.388833 3.878557 2.599310 1.563611 11 O 6.631361 5.162397 4.943028 3.797234 2.517120 12 H 7.560383 6.078893 5.758978 4.526811 3.350139 13 O 6.773634 5.293643 4.475120 3.088742 2.590324 14 H 6.495912 5.076838 4.061577 2.709580 2.675617 15 H 4.646815 3.384006 2.126911 1.086442 2.159451 16 H 2.719584 2.143506 1.084255 2.145826 3.404888 17 H 1.090450 2.154677 3.363165 4.526888 4.837604 18 H 1.090195 2.153777 2.663123 4.035973 4.837394 19 H 1.092296 2.146495 3.072524 4.304890 4.812991 6 7 8 9 10 6 C 0.000000 7 C 1.385359 0.000000 8 H 2.143411 1.084664 0.000000 9 H 1.083515 2.142599 2.466673 0.000000 10 B 2.562327 3.850088 4.705635 2.726605 0.000000 11 O 2.909287 4.293757 4.914739 2.529205 1.362215 12 H 3.865853 5.250918 5.872635 3.464451 1.937681 13 O 3.825065 5.009299 5.945953 4.088670 1.367551 14 H 4.044163 5.049223 6.065118 4.527712 1.969596 15 H 3.384848 3.846827 4.931431 4.284894 2.820071 16 H 3.849893 3.376833 4.273374 4.933404 4.744250 17 H 4.059423 2.700733 2.508378 4.758983 6.370059 18 H 4.549586 3.393070 3.718705 5.493704 6.381565 19 H 4.254719 3.002693 3.079757 5.064302 6.345643 11 12 13 14 15 11 O 0.000000 12 H 0.962423 0.000000 13 O 2.332536 2.370527 0.000000 14 H 3.171266 3.317009 0.959257 0.000000 15 H 4.157779 4.713201 2.794038 2.128300 0.000000 16 H 5.902132 6.666261 5.125230 4.547405 2.439709 17 H 6.939211 7.892031 7.373453 7.199260 5.446467 18 H 7.252229 8.149674 7.111848 6.715844 4.699831 19 H 7.072148 7.991261 7.208187 6.913417 5.126602 16 17 18 19 16 H 0.000000 17 H 3.673860 0.000000 18 H 2.441352 1.770026 0.000000 19 H 3.203849 1.760348 1.761775 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667720 -0.022217 0.017571 2 6 0 2.163661 -0.005862 -0.005703 3 6 0 1.461882 1.195175 -0.052382 4 6 0 0.073907 1.204149 -0.053440 5 6 0 -0.661824 0.020445 -0.005999 6 6 0 0.051618 -1.182353 0.033499 7 6 0 1.436916 -1.195276 0.033887 8 1 0 1.968950 -2.140087 0.061611 9 1 0 -0.497599 -2.115787 0.066121 10 5 0 -2.225163 -0.007247 0.003194 11 8 0 -2.855286 -1.212063 -0.080426 12 1 0 -3.812655 -1.116767 -0.055473 13 8 0 -3.010371 1.109568 0.082983 14 1 0 -2.525383 1.930658 0.186772 15 1 0 -0.430238 2.165165 -0.104838 16 1 0 2.009179 2.130398 -0.090247 17 1 0 4.062401 -0.885918 -0.518459 18 1 0 4.079177 0.881898 -0.431654 19 1 0 4.033956 -0.077728 1.045141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6458946 0.7393156 0.6175825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1556041879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.17D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 -0.000017 0.000051 Ang= -0.04 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546193154 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267575 -0.000254959 -0.000189063 2 6 -0.000254156 0.000608565 0.000058828 3 6 -0.000038930 -0.000122986 0.000407164 4 6 0.000518719 -0.000273833 -0.000574406 5 6 -0.001647720 -0.000246987 0.000147402 6 6 0.000731578 -0.000465912 0.000044567 7 6 0.000172559 0.000087584 -0.000128898 8 1 -0.000036183 -0.000013848 0.000037521 9 1 -0.000087345 0.000247838 0.000129518 10 5 0.000408915 0.001199185 0.000225694 11 8 0.000088228 -0.000384569 -0.000048572 12 1 -0.000220600 0.000072734 -0.000146780 13 8 0.000476011 -0.000743722 0.000081761 14 1 -0.000329304 0.000337045 -0.000123097 15 1 0.000036003 -0.000108186 -0.000009919 16 1 0.000120177 0.000257039 0.000017879 17 1 0.000090679 0.000076477 0.000232120 18 1 -0.000175313 0.000049663 0.000007500 19 1 -0.000120891 -0.000321126 -0.000169219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647720 RMS 0.000384269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638968 RMS 0.000207581 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= 3.16D-05 DEPred=-1.41D-05 R=-2.24D+00 Trust test=-2.24D+00 RLast= 2.50D-01 DXMaxT set to 7.23D-02 ITU= -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 ITU= 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00093 0.00123 0.01179 0.01724 Eigenvalues --- 0.01785 0.01955 0.02389 0.02615 0.02822 Eigenvalues --- 0.02849 0.02861 0.02942 0.03899 0.06822 Eigenvalues --- 0.07752 0.12534 0.14427 0.15749 0.15950 Eigenvalues --- 0.15995 0.16014 0.16176 0.16214 0.16338 Eigenvalues --- 0.21394 0.22120 0.23083 0.23409 0.24093 Eigenvalues --- 0.24739 0.25098 0.28821 0.31214 0.31734 Eigenvalues --- 0.32470 0.32997 0.33237 0.33343 0.33452 Eigenvalues --- 0.33996 0.38768 0.47921 0.50685 0.50947 Eigenvalues --- 0.53486 0.56234 0.57069 0.59293 0.60308 Eigenvalues --- 0.71933 Eigenvalue 1 is 1.39D-06 Eigenvector: D5 D1 D6 D3 D2 1 -0.41469 -0.40297 -0.39790 -0.39459 -0.38618 D4 D37 D38 D35 D27 1 -0.37780 0.12221 0.07635 -0.06590 0.06145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.20587414D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14383 0.95595 0.11310 -2.11174 1.89886 Iteration 1 RMS(Cart)= 0.07359055 RMS(Int)= 0.00300087 Iteration 2 RMS(Cart)= 0.00334794 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84277 0.00011 0.00024 -0.00005 0.00019 2.84296 R2 2.06065 -0.00010 -0.00109 0.00003 -0.00106 2.05959 R3 2.06017 -0.00014 0.00095 -0.00007 0.00087 2.06104 R4 2.06414 0.00038 0.00025 0.00032 0.00057 2.06471 R5 2.63016 0.00010 0.00255 -0.00038 0.00217 2.63232 R6 2.63509 -0.00009 -0.00264 0.00030 -0.00234 2.63275 R7 2.62295 -0.00035 -0.00301 0.00028 -0.00273 2.62022 R8 2.04895 0.00007 0.00044 0.00003 0.00047 2.04942 R9 2.63528 0.00061 0.00388 -0.00011 0.00377 2.63904 R10 2.05308 0.00004 -0.00007 0.00005 -0.00001 2.05306 R11 2.64378 -0.00064 -0.00368 0.00013 -0.00354 2.64024 R12 2.95480 -0.00003 0.00069 -0.00002 0.00067 2.95546 R13 2.61795 0.00009 0.00251 -0.00043 0.00208 2.62003 R14 2.04755 0.00016 0.00030 0.00015 0.00045 2.04800 R15 2.04972 0.00001 -0.00034 0.00015 -0.00019 2.04953 R16 2.57421 -0.00003 -0.00047 -0.00006 -0.00053 2.57369 R17 2.58430 0.00017 0.00013 -0.00028 -0.00015 2.58415 R18 1.81872 -0.00018 -0.00044 -0.00006 -0.00049 1.81823 R19 1.81273 -0.00028 -0.00033 -0.00017 -0.00050 1.81223 A1 1.94216 -0.00037 -0.00102 -0.00108 -0.00210 1.94006 A2 1.94116 0.00011 -0.00088 0.00007 -0.00081 1.94036 A3 1.92873 0.00014 0.00094 -0.00013 0.00081 1.92954 A4 1.89411 0.00001 -0.00136 -0.00078 -0.00214 1.89197 A5 1.87636 0.00011 0.00386 0.00016 0.00402 1.88038 A6 1.87889 0.00001 -0.00146 0.00184 0.00039 1.87928 A7 2.11067 0.00007 -0.00457 0.00124 -0.00332 2.10735 A8 2.10758 0.00001 0.00488 -0.00123 0.00366 2.11123 A9 2.06487 -0.00007 -0.00037 0.00001 -0.00037 2.06451 A10 2.10576 0.00000 0.00024 -0.00002 0.00022 2.10598 A11 2.08400 0.00006 -0.00047 0.00013 -0.00034 2.08366 A12 2.09342 -0.00006 0.00023 -0.00011 0.00013 2.09355 A13 2.12006 0.00000 0.00015 -0.00002 0.00013 2.12019 A14 2.05984 -0.00002 -0.00069 -0.00017 -0.00084 2.05899 A15 2.10322 0.00002 0.00058 0.00019 0.00078 2.10400 A16 2.05068 -0.00007 -0.00085 -0.00004 -0.00089 2.04980 A17 2.14447 -0.00042 -0.00093 -0.00026 -0.00119 2.14329 A18 2.08803 0.00049 0.00178 0.00030 0.00207 2.09010 A19 2.11526 0.00007 0.00088 0.00004 0.00093 2.11619 A20 2.07489 -0.00008 -0.00025 -0.00011 -0.00036 2.07453 A21 2.09303 0.00000 -0.00064 0.00007 -0.00057 2.09246 A22 2.10969 0.00006 -0.00003 0.00002 0.00000 2.10969 A23 2.08069 0.00001 0.00093 -0.00005 0.00088 2.08157 A24 2.09280 -0.00008 -0.00090 0.00003 -0.00088 2.09192 A25 2.06894 -0.00029 -0.00250 -0.00010 -0.00259 2.06635 A26 2.16512 -0.00032 0.00059 -0.00016 0.00043 2.16556 A27 2.04910 0.00062 0.00191 0.00026 0.00218 2.05128 A28 1.95086 0.00040 0.00350 0.00042 0.00392 1.95478 A29 1.99879 -0.00057 -0.00123 -0.00072 -0.00195 1.99684 D1 -2.54889 0.00002 -0.19094 0.03108 -0.15986 -2.70875 D2 0.60513 0.00012 -0.18690 0.02940 -0.15750 0.44763 D3 -0.43480 -0.00015 -0.19397 0.02939 -0.16457 -0.59937 D4 2.71922 -0.00005 -0.18993 0.02771 -0.16221 2.55701 D5 1.65102 0.00003 -0.19575 0.03167 -0.16408 1.48694 D6 -1.47815 0.00013 -0.19171 0.02999 -0.16172 -1.63987 D7 -3.12465 0.00015 0.00384 -0.00133 0.00251 -3.12215 D8 0.01914 0.00019 0.00327 -0.00130 0.00196 0.02110 D9 0.00481 0.00006 -0.00007 0.00031 0.00024 0.00505 D10 -3.13459 0.00010 -0.00064 0.00033 -0.00031 -3.13490 D11 3.12398 -0.00011 -0.00318 0.00169 -0.00150 3.12248 D12 -0.02151 -0.00010 -0.00146 0.00245 0.00099 -0.02052 D13 -0.00550 -0.00002 0.00079 0.00004 0.00083 -0.00467 D14 3.13220 -0.00001 0.00251 0.00081 0.00332 3.13551 D15 0.00182 -0.00009 -0.00364 -0.00016 -0.00380 -0.00198 D16 -3.12692 -0.00003 -0.01374 -0.00053 -0.01427 -3.14120 D17 3.14120 -0.00013 -0.00306 -0.00018 -0.00325 3.13796 D18 0.01246 -0.00007 -0.01316 -0.00056 -0.01372 -0.00126 D19 -0.00760 0.00008 0.00639 -0.00033 0.00606 -0.00155 D20 3.13485 0.00013 0.00807 -0.00054 0.00753 -3.14080 D21 3.12083 0.00001 0.01674 0.00005 0.01678 3.13761 D22 -0.01990 0.00007 0.01842 -0.00016 0.01826 -0.00165 D23 0.00689 -0.00004 -0.00565 0.00068 -0.00497 0.00193 D24 -3.13674 0.00010 -0.00112 0.00040 -0.00072 -3.13746 D25 -3.13553 -0.00009 -0.00728 0.00088 -0.00639 3.14126 D26 0.00402 0.00005 -0.00275 0.00060 -0.00215 0.00187 D27 3.03174 0.00027 0.11085 -0.00426 0.10660 3.13833 D28 -0.10321 -0.00014 0.10616 -0.00525 0.10091 -0.00230 D29 -0.10897 0.00033 0.11257 -0.00447 0.10810 -0.00087 D30 3.03926 -0.00009 0.10788 -0.00547 0.10241 -3.14151 D31 -0.00041 0.00001 0.00217 -0.00055 0.00162 0.00121 D32 -3.13808 0.00000 0.00043 -0.00132 -0.00089 -3.13897 D33 -3.13994 -0.00013 -0.00241 -0.00026 -0.00267 3.14057 D34 0.00557 -0.00014 -0.00414 -0.00104 -0.00518 0.00039 D35 3.12919 -0.00019 0.01397 0.00004 0.01401 -3.13998 D36 -0.01860 0.00020 0.01835 0.00097 0.01932 0.00072 D37 -0.06020 0.00041 0.05669 0.00019 0.05689 -0.00331 D38 3.08797 0.00000 0.05205 -0.00079 0.05126 3.13923 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.305122 0.001800 NO RMS Displacement 0.073600 0.001200 NO Predicted change in Energy=-3.003736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051299 0.048431 -0.052760 2 6 0 -0.003147 0.008949 1.450380 3 6 0 1.201977 -0.193035 2.119133 4 6 0 1.241019 -0.252055 3.503884 5 6 0 0.083881 -0.110055 4.272738 6 6 0 -1.119369 0.096393 3.593322 7 6 0 -1.162579 0.155566 2.208800 8 1 0 -2.108769 0.319260 1.704612 9 1 0 -2.030975 0.213480 4.167596 10 5 0 0.092347 -0.170338 5.835518 11 8 0 -1.088798 -0.016743 6.495955 12 1 0 -0.977485 -0.068145 7.450274 13 8 0 1.216589 -0.367603 6.588609 14 1 0 2.021946 -0.472212 6.078589 15 1 0 2.204472 -0.410903 3.980188 16 1 0 2.116374 -0.303133 1.546499 17 1 0 -0.909486 0.621183 -0.403934 18 1 0 0.853699 0.496964 -0.464257 19 1 0 -0.135849 -0.961693 -0.460516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504429 0.000000 3 C 2.519152 1.392966 0.000000 4 C 3.796062 2.415150 1.386558 0.000000 5 C 4.330511 2.826207 2.427971 1.396520 0.000000 6 C 3.799604 2.417809 2.765078 2.387645 1.397154 7 C 2.522117 1.393190 2.391796 2.760558 2.425708 8 H 2.719354 2.143494 3.375695 3.845108 3.404012 9 H 4.664522 3.396643 3.848823 3.370931 2.142042 10 B 5.894091 4.389840 3.878571 2.600508 1.563964 11 O 6.630710 5.161117 4.943208 3.799462 2.515268 12 H 7.560882 6.078981 5.760792 4.530958 3.350371 13 O 6.774098 5.294426 4.472908 3.086985 2.590871 14 H 6.493292 5.074725 4.053095 2.699522 2.673639 15 H 4.643722 3.383753 2.125085 1.086435 2.161713 16 H 2.716621 2.144529 1.084505 2.144810 3.405978 17 H 1.089887 2.152850 3.389262 4.545136 4.836606 18 H 1.090657 2.153643 2.696535 4.056746 4.837377 19 H 1.092595 2.147389 3.005861 4.256268 4.814277 6 7 8 9 10 6 C 0.000000 7 C 1.386460 0.000000 8 H 2.143783 1.084563 0.000000 9 H 1.083755 2.143444 2.466482 0.000000 10 B 2.562585 3.851511 4.706272 2.727228 0.000000 11 O 2.904998 4.291251 4.910214 2.522291 1.361937 12 H 3.863067 5.249511 5.868775 3.459065 1.939696 13 O 3.826713 5.011674 5.948379 4.092142 1.367472 14 H 4.045704 5.050799 6.068023 4.533015 1.968137 15 H 3.384514 3.846522 4.931068 4.285322 2.821559 16 H 3.849563 3.376474 4.273664 4.933309 4.744470 17 H 4.037018 2.665940 2.444464 4.724707 6.368747 18 H 4.529614 3.365585 3.675838 5.464044 6.380605 19 H 4.303541 3.070454 3.197035 5.137310 6.349674 11 12 13 14 15 11 O 0.000000 12 H 0.962163 0.000000 13 O 2.333773 2.376152 0.000000 14 H 3.171494 3.322856 0.958991 0.000000 15 H 4.162940 4.720575 2.789560 2.107216 0.000000 16 H 5.903580 6.669463 5.122171 4.536225 2.437666 17 H 6.931636 7.884694 7.375198 7.198049 5.475624 18 H 7.244428 8.143242 7.114920 6.716616 4.733065 19 H 7.084739 8.005460 7.202235 6.903301 5.049785 16 17 18 19 16 H 0.000000 17 H 3.716770 0.000000 18 H 2.505523 1.768584 0.000000 19 H 3.087770 1.762728 1.762640 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667925 -0.021021 0.012878 2 6 0 2.163688 -0.008329 -0.007541 3 6 0 1.461719 1.194829 -0.009198 4 6 0 0.075202 1.204588 -0.004837 5 6 0 -0.662381 0.018745 -0.001029 6 6 0 0.050372 -1.182927 -0.003691 7 6 0 1.436757 -1.196836 -0.007595 8 1 0 1.967241 -2.142798 -0.012071 9 1 0 -0.499096 -2.117062 -0.004753 10 5 0 -2.226139 -0.006366 0.002898 11 8 0 -2.854445 -1.214713 0.002567 12 1 0 -3.812222 -1.122951 0.003706 13 8 0 -3.010431 1.113839 0.005589 14 1 0 -2.522373 1.939344 0.007777 15 1 0 -0.427613 2.167664 -0.006731 16 1 0 2.009756 2.130653 -0.015512 17 1 0 4.059357 -0.944169 -0.414245 18 1 0 4.076652 0.819126 -0.549819 19 1 0 4.038302 0.054728 1.037986 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6452943 0.7397571 0.6173181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1798913519 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.08D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002419 -0.000017 0.000063 Ang= 0.28 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546223192 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140196 0.000071554 0.000039619 2 6 -0.000078213 0.000426509 0.000077973 3 6 0.000041062 -0.000060610 0.000033898 4 6 -0.000101056 -0.000176144 -0.000025434 5 6 0.000067984 -0.000038776 -0.000027638 6 6 -0.000042317 -0.000163985 0.000065229 7 6 0.000004515 -0.000108745 0.000001088 8 1 0.000043002 0.000094050 0.000018851 9 1 0.000018167 0.000022137 -0.000003298 10 5 0.000150318 0.000174692 -0.000096002 11 8 -0.000142904 0.000023258 0.000074118 12 1 -0.000007622 -0.000031261 -0.000005786 13 8 -0.000031190 -0.000077911 -0.000026197 14 1 0.000049350 0.000019142 0.000040557 15 1 0.000016223 0.000059056 -0.000007441 16 1 0.000002076 0.000065790 0.000015391 17 1 -0.000092814 -0.000055633 -0.000049946 18 1 -0.000081382 -0.000203837 0.000016359 19 1 0.000044605 -0.000039286 -0.000141343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426509 RMS 0.000096333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165013 RMS 0.000057934 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 21 20 23 22 24 25 26 27 28 29 30 DE= -3.00D-05 DEPred=-3.00D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 1.2165D-01 1.3695D+00 Trust test= 1.00D+00 RLast= 4.57D-01 DXMaxT set to 1.22D-01 ITU= 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 ITU= 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00091 0.00329 0.01486 0.01566 Eigenvalues --- 0.01854 0.02130 0.02316 0.02666 0.02823 Eigenvalues --- 0.02847 0.02894 0.02976 0.04118 0.06984 Eigenvalues --- 0.08067 0.11117 0.14414 0.15687 0.15964 Eigenvalues --- 0.16007 0.16032 0.16161 0.16310 0.16713 Eigenvalues --- 0.19497 0.22030 0.22241 0.23241 0.24277 Eigenvalues --- 0.24526 0.25492 0.28915 0.31330 0.32088 Eigenvalues --- 0.32314 0.32968 0.33280 0.33336 0.33434 Eigenvalues --- 0.34095 0.35441 0.46162 0.50526 0.51130 Eigenvalues --- 0.51222 0.55763 0.56749 0.56994 0.60075 Eigenvalues --- 0.61169 Eigenvalue 1 is 9.18D-07 Eigenvector: D6 D4 D5 D3 D2 1 -0.41558 -0.41295 -0.40655 -0.40392 -0.40238 D1 D37 D38 D29 D27 1 -0.39334 0.05390 0.04970 0.02926 0.02845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.96914798D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82811 -0.04145 0.38267 0.09520 -0.26453 Iteration 1 RMS(Cart)= 0.02792030 RMS(Int)= 0.00091782 Iteration 2 RMS(Cart)= 0.00095075 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 0.00013 0.00013 0.00004 0.00016 2.84312 R2 2.05959 0.00006 0.00069 -0.00038 0.00031 2.05990 R3 2.06104 -0.00016 -0.00079 -0.00001 -0.00080 2.06024 R4 2.06471 0.00009 0.00035 -0.00013 0.00021 2.06492 R5 2.63232 0.00005 -0.00041 -0.00004 -0.00045 2.63187 R6 2.63275 -0.00001 0.00045 0.00015 0.00059 2.63334 R7 2.62022 -0.00003 0.00052 0.00009 0.00061 2.62083 R8 2.04942 -0.00001 -0.00013 -0.00006 -0.00019 2.04923 R9 2.63904 -0.00006 -0.00077 0.00012 -0.00065 2.63839 R10 2.05306 0.00000 0.00003 -0.00002 0.00001 2.05307 R11 2.64024 -0.00002 0.00059 0.00000 0.00059 2.64083 R12 2.95546 -0.00002 -0.00027 0.00028 0.00001 2.95548 R13 2.62003 0.00003 -0.00055 0.00004 -0.00051 2.61952 R14 2.04800 -0.00001 0.00000 -0.00009 -0.00010 2.04790 R15 2.04953 -0.00003 0.00012 -0.00013 -0.00001 2.04952 R16 2.57369 0.00017 0.00044 -0.00021 0.00023 2.57392 R17 2.58415 0.00003 -0.00035 0.00062 0.00026 2.58441 R18 1.81823 -0.00001 0.00000 0.00001 0.00001 1.81823 R19 1.81223 0.00002 -0.00015 0.00033 0.00018 1.81241 A1 1.94006 0.00004 0.00005 -0.00003 0.00002 1.94008 A2 1.94036 0.00003 0.00068 0.00045 0.00114 1.94149 A3 1.92954 0.00011 -0.00017 0.00000 -0.00017 1.92936 A4 1.89197 0.00004 0.00060 0.00044 0.00104 1.89301 A5 1.88038 -0.00009 -0.00148 -0.00048 -0.00196 1.87842 A6 1.87928 -0.00015 0.00027 -0.00041 -0.00014 1.87914 A7 2.10735 -0.00008 0.00142 0.00008 0.00150 2.10885 A8 2.11123 0.00012 -0.00146 0.00000 -0.00147 2.10977 A9 2.06451 -0.00004 0.00000 -0.00010 -0.00010 2.06441 A10 2.10598 0.00002 0.00001 -0.00004 -0.00003 2.10595 A11 2.08366 0.00000 0.00011 0.00006 0.00017 2.08383 A12 2.09355 -0.00002 -0.00012 -0.00002 -0.00015 2.09340 A13 2.12019 0.00001 -0.00009 0.00018 0.00009 2.12029 A14 2.05899 -0.00002 0.00025 -0.00035 -0.00010 2.05889 A15 2.10400 0.00001 -0.00017 0.00017 -0.00001 2.10399 A16 2.04980 0.00000 0.00018 -0.00018 0.00000 2.04979 A17 2.14329 0.00008 0.00025 -0.00017 0.00008 2.14337 A18 2.09010 -0.00008 -0.00043 0.00035 -0.00008 2.09002 A19 2.11619 0.00000 -0.00012 0.00004 -0.00008 2.11611 A20 2.07453 0.00000 0.00013 -0.00016 -0.00004 2.07449 A21 2.09246 0.00000 -0.00001 0.00012 0.00011 2.09257 A22 2.10969 0.00001 0.00001 0.00010 0.00012 2.10981 A23 2.08157 0.00000 -0.00007 -0.00011 -0.00018 2.08139 A24 2.09192 0.00000 0.00005 0.00001 0.00006 2.09198 A25 2.06635 -0.00006 0.00008 -0.00045 -0.00036 2.06598 A26 2.16556 0.00009 0.00025 -0.00012 0.00013 2.16569 A27 2.05128 -0.00002 -0.00034 0.00057 0.00023 2.05151 A28 1.95478 0.00001 -0.00025 0.00046 0.00021 1.95498 A29 1.99684 0.00011 0.00079 -0.00056 0.00023 1.99707 D1 -2.70875 -0.00008 0.06926 0.00868 0.07794 -2.63081 D2 0.44763 0.00001 0.07213 0.01047 0.08260 0.53022 D3 -0.59937 0.00002 0.07052 0.00953 0.08005 -0.51932 D4 2.55701 0.00011 0.07339 0.01132 0.08471 2.64172 D5 1.48694 -0.00007 0.07120 0.00930 0.08050 1.56744 D6 -1.63987 0.00002 0.07407 0.01109 0.08516 -1.55471 D7 -3.12215 0.00009 0.00296 0.00210 0.00506 -3.11709 D8 0.02110 0.00010 0.00355 0.00245 0.00599 0.02709 D9 0.00505 0.00001 0.00015 0.00036 0.00051 0.00555 D10 -3.13490 0.00002 0.00074 0.00071 0.00145 -3.13345 D11 3.12248 -0.00009 -0.00345 -0.00168 -0.00514 3.11735 D12 -0.02052 -0.00012 -0.00480 -0.00162 -0.00642 -0.02693 D13 -0.00467 -0.00001 -0.00068 0.00007 -0.00061 -0.00528 D14 3.13551 -0.00003 -0.00202 0.00013 -0.00189 3.13362 D15 -0.00198 -0.00002 0.00026 -0.00040 -0.00014 -0.00211 D16 -3.14120 0.00004 0.00195 0.00096 0.00291 -3.13829 D17 3.13796 -0.00003 -0.00033 -0.00075 -0.00108 3.13688 D18 -0.00126 0.00003 0.00136 0.00061 0.00197 0.00070 D19 -0.00155 0.00003 -0.00015 0.00001 -0.00014 -0.00169 D20 -3.14080 0.00005 0.00055 0.00023 0.00079 -3.14002 D21 3.13761 -0.00003 -0.00187 -0.00139 -0.00327 3.13435 D22 -0.00165 -0.00001 -0.00117 -0.00117 -0.00234 -0.00398 D23 0.00193 -0.00003 -0.00038 0.00042 0.00004 0.00197 D24 -3.13746 0.00002 0.00030 0.00090 0.00120 -3.13627 D25 3.14126 -0.00005 -0.00106 0.00020 -0.00086 3.14040 D26 0.00187 0.00000 -0.00038 0.00068 0.00030 0.00217 D27 3.13833 0.00001 -0.00515 -0.00358 -0.00873 3.12960 D28 -0.00230 -0.00005 -0.00631 -0.00454 -0.01085 -0.01315 D29 -0.00087 0.00003 -0.00443 -0.00335 -0.00778 -0.00866 D30 -3.14151 -0.00003 -0.00559 -0.00432 -0.00990 3.13177 D31 0.00121 0.00002 0.00080 -0.00046 0.00034 0.00155 D32 -3.13897 0.00004 0.00216 -0.00053 0.00163 -3.13734 D33 3.14057 -0.00003 0.00012 -0.00095 -0.00083 3.13975 D34 0.00039 -0.00001 0.00147 -0.00101 0.00046 0.00086 D35 -3.13998 -0.00005 -0.00319 0.00007 -0.00311 3.14009 D36 0.00072 0.00000 -0.00211 0.00097 -0.00114 -0.00042 D37 -0.00331 0.00005 0.00201 -0.00473 -0.00272 -0.00603 D38 3.13923 -0.00001 0.00087 -0.00568 -0.00482 3.13441 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.143316 0.001800 NO RMS Displacement 0.027920 0.001200 NO Predicted change in Energy=-3.538684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051943 0.046310 -0.052875 2 6 0 -0.001421 0.011752 1.450395 3 6 0 1.204837 -0.179417 2.119780 4 6 0 1.243312 -0.239613 3.504820 5 6 0 0.084615 -0.109413 4.272794 6 6 0 -1.120277 0.086668 3.592574 7 6 0 -1.162903 0.147070 2.208354 8 1 0 -2.109914 0.304053 1.703585 9 1 0 -2.033139 0.195637 4.166352 10 5 0 0.092533 -0.170322 5.835558 11 8 0 -1.089385 -0.018261 6.495218 12 1 0 -0.979340 -0.072591 7.449526 13 8 0 1.216361 -0.369007 6.589146 14 1 0 2.021671 -0.476604 6.079498 15 1 0 2.208269 -0.387015 3.981767 16 1 0 2.120832 -0.279268 1.548012 17 1 0 -0.868867 0.676437 -0.404711 18 1 0 0.880993 0.425228 -0.470797 19 1 0 -0.211689 -0.957332 -0.454365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504516 0.000000 3 C 2.520095 1.392725 0.000000 4 C 3.796924 2.415204 1.386881 0.000000 5 C 4.330625 2.826308 2.428017 1.396178 0.000000 6 C 3.798982 2.417929 2.765154 2.387616 1.397466 7 C 2.521417 1.393503 2.391784 2.760474 2.425695 8 H 2.717872 2.143662 3.375580 3.845016 3.404078 9 H 4.663616 3.396780 3.848846 3.370786 2.142258 10 B 5.894187 4.389947 3.878699 2.600275 1.563970 11 O 6.630082 5.160892 4.943065 3.799073 2.515106 12 H 7.560438 6.078899 5.760923 4.530870 3.350371 13 O 6.774771 5.294783 4.473400 3.087156 2.591086 14 H 6.494560 5.075430 4.053998 2.700180 2.674172 15 H 4.644854 3.383724 2.125316 1.086438 2.161404 16 H 2.718417 2.144337 1.084405 2.144927 3.405799 17 H 1.090053 2.153065 3.377247 4.537057 4.837948 18 H 1.090232 2.154205 2.679844 4.047076 4.839599 19 H 1.092708 2.147428 3.039395 4.278702 4.811735 6 7 8 9 10 6 C 0.000000 7 C 1.386193 0.000000 8 H 2.143576 1.084558 0.000000 9 H 1.083704 2.143228 2.466348 0.000000 10 B 2.562797 3.851424 4.706273 2.727390 0.000000 11 O 2.904705 4.290681 4.909696 2.521912 1.362059 12 H 3.862811 5.248984 5.868211 3.458565 1.939937 13 O 3.827135 5.011843 5.948598 4.092432 1.367611 14 H 4.046468 5.051360 6.068611 4.533599 1.968474 15 H 3.384533 3.846432 4.930963 4.285218 2.821318 16 H 3.849536 3.376496 4.273603 4.933225 4.744356 17 H 4.048373 2.682312 2.474627 4.741447 6.370420 18 H 4.542102 3.381232 3.699750 5.481609 6.383296 19 H 4.277053 3.035553 3.138646 5.098828 6.346264 11 12 13 14 15 11 O 0.000000 12 H 0.962167 0.000000 13 O 2.334162 2.376809 0.000000 14 H 3.171999 3.323593 0.959084 0.000000 15 H 4.162684 4.720706 2.789736 2.107918 0.000000 16 H 5.903259 6.669456 5.122416 4.536864 2.437707 17 H 6.938318 7.890646 7.372596 7.192335 5.462682 18 H 7.252892 8.151085 7.112389 6.709755 4.716644 19 H 7.067454 7.990216 7.210860 6.921731 5.085344 16 17 18 19 16 H 0.000000 17 H 3.696593 0.000000 18 H 2.471660 1.769035 0.000000 19 H 3.148006 1.761690 1.762299 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667970 -0.021555 0.016394 2 6 0 2.163747 -0.007151 -0.009590 3 6 0 1.461486 1.195548 -0.014795 4 6 0 0.074646 1.204816 -0.009541 5 6 0 -0.662428 0.019080 -0.001448 6 6 0 0.050818 -1.182665 -0.000913 7 6 0 1.436937 -1.196093 -0.005813 8 1 0 1.967803 -2.141839 -0.009285 9 1 0 -0.498400 -2.116888 0.000241 10 5 0 -2.226183 -0.006576 0.002568 11 8 0 -2.853701 -1.215454 -0.003860 12 1 0 -3.811556 -1.124585 0.000655 13 8 0 -3.011068 1.113333 0.013495 14 1 0 -2.523535 1.939193 0.023943 15 1 0 -0.428444 2.167724 -0.017106 16 1 0 2.008981 2.131535 -0.025483 17 1 0 4.061554 -0.909205 -0.478966 18 1 0 4.079939 0.859732 -0.475767 19 1 0 4.033667 -0.027713 1.046074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6447997 0.7397419 0.6173023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1674577645 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001487 0.000020 -0.000069 Ang= -0.17 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546226793 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056379 0.000084695 0.000009449 2 6 0.000076756 0.000027300 0.000027312 3 6 -0.000052199 -0.000002290 -0.000024245 4 6 -0.000064600 0.000016692 0.000047100 5 6 0.000102552 -0.000028093 -0.000020686 6 6 -0.000012396 -0.000023015 -0.000071278 7 6 -0.000007678 -0.000009147 0.000074200 8 1 -0.000013883 0.000009508 -0.000010803 9 1 -0.000011094 0.000004808 0.000009211 10 5 0.000135295 -0.000030658 -0.000032359 11 8 -0.000027691 0.000045396 0.000060252 12 1 0.000006646 -0.000015566 -0.000008952 13 8 -0.000069496 -0.000004686 -0.000105300 14 1 -0.000052582 0.000027089 0.000066917 15 1 0.000007205 -0.000009065 -0.000010588 16 1 0.000009228 0.000012504 0.000000016 17 1 -0.000045346 0.000009910 -0.000023855 18 1 -0.000032862 -0.000067058 0.000008869 19 1 -0.000004233 -0.000048323 0.000004739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135295 RMS 0.000044695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125903 RMS 0.000029864 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 22 26 27 28 29 30 31 DE= -3.60D-06 DEPred=-3.54D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.0458D-01 6.0591D-01 Trust test= 1.02D+00 RLast= 2.02D-01 DXMaxT set to 2.05D-01 ITU= 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 ITU= 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- -0.21750 0.00000 0.00051 0.00364 0.01268 Eigenvalues --- 0.01691 0.01847 0.02137 0.02415 0.02521 Eigenvalues --- 0.02829 0.02837 0.02869 0.03040 0.05556 Eigenvalues --- 0.07156 0.10765 0.13422 0.14091 0.15679 Eigenvalues --- 0.15940 0.15984 0.16020 0.16063 0.16539 Eigenvalues --- 0.21026 0.21616 0.22072 0.22386 0.23529 Eigenvalues --- 0.24185 0.24648 0.28881 0.30064 0.31619 Eigenvalues --- 0.32215 0.32616 0.33149 0.33325 0.33386 Eigenvalues --- 0.34175 0.36285 0.45000 0.47499 0.50289 Eigenvalues --- 0.51370 0.54864 0.56621 0.56923 0.59892 Eigenvalues --- 0.60877 Eigenvalue 2 is 5.10D-07 Eigenvector: D4 D6 D2 D3 D5 1 -0.42501 -0.42272 -0.40961 -0.39878 -0.39648 D1 D12 D8 D11 D7 1 -0.38338 0.04167 -0.03250 0.03067 -0.02749 Use linear search instead of GDIIS. RFO step: Lambda=-2.17497996D-01 EMin=-2.17497992D-01 I= 1 Eig= -2.17D-01 Dot1= -1.31D-05 I= 1 Stepn= -5.11D-01 RXN= 5.11D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.31D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.11D-01 in eigenvector direction(s). Step.Grad= -7.43D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.205) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08710041 RMS(Int)= 0.00480069 Iteration 2 RMS(Cart)= 0.00663653 RMS(Int)= 0.00141942 Iteration 3 RMS(Cart)= 0.00003244 RMS(Int)= 0.00141911 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84312 0.00000 0.00000 -0.07998 -0.07998 2.76314 R2 2.05990 0.00005 0.00000 -0.00667 -0.00667 2.05323 R3 2.06024 -0.00005 0.00000 0.07006 0.07006 2.13031 R4 2.06492 0.00004 0.00000 -0.01985 -0.01985 2.04507 R5 2.63187 -0.00004 0.00000 -0.05735 -0.05719 2.57468 R6 2.63334 0.00001 0.00000 0.01223 0.01241 2.64575 R7 2.62083 0.00001 0.00000 0.01720 0.01719 2.63802 R8 2.04923 0.00001 0.00000 0.01598 0.01598 2.06521 R9 2.63839 -0.00007 0.00000 -0.00498 -0.00518 2.63321 R10 2.05307 0.00000 0.00000 0.00133 0.00133 2.05440 R11 2.64083 0.00002 0.00000 0.01268 0.01255 2.65338 R12 2.95548 -0.00002 0.00000 0.00101 0.00101 2.95648 R13 2.61952 -0.00007 0.00000 -0.05901 -0.05900 2.56053 R14 2.04790 0.00001 0.00000 0.02305 0.02305 2.07096 R15 2.04952 0.00002 0.00000 0.03522 0.03522 2.08473 R16 2.57392 0.00005 0.00000 -0.04878 -0.04878 2.52514 R17 2.58441 -0.00013 0.00000 -0.09318 -0.09318 2.49123 R18 1.81823 -0.00001 0.00000 -0.00378 -0.00378 1.81445 R19 1.81241 -0.00008 0.00000 -0.05644 -0.05644 1.75596 A1 1.94008 0.00003 0.00000 -0.02748 -0.02934 1.91074 A2 1.94149 0.00002 0.00000 -0.00790 -0.00853 1.93296 A3 1.92936 -0.00005 0.00000 -0.15015 -0.15164 1.77773 A4 1.89301 0.00001 0.00000 -0.04201 -0.04329 1.84972 A5 1.87842 0.00000 0.00000 0.09054 0.08731 1.96574 A6 1.87914 -0.00001 0.00000 0.14720 0.14716 2.02630 A7 2.10885 0.00002 0.00000 0.08667 0.08446 2.19331 A8 2.10977 -0.00002 0.00000 -0.11583 -0.11718 1.99259 A9 2.06441 0.00001 0.00000 0.03079 0.03019 2.09459 A10 2.10595 0.00000 0.00000 -0.01133 -0.01071 2.09525 A11 2.08383 0.00000 0.00000 0.00359 0.00322 2.08705 A12 2.09340 -0.00001 0.00000 0.00777 0.00743 2.10083 A13 2.12029 -0.00001 0.00000 -0.01231 -0.01332 2.10696 A14 2.05889 -0.00001 0.00000 -0.00428 -0.00583 2.05306 A15 2.10399 0.00002 0.00000 0.01705 0.01547 2.11947 A16 2.04979 0.00001 0.00000 0.00252 0.00259 2.05238 A17 2.14337 0.00005 0.00000 -0.01749 -0.01762 2.12574 A18 2.09002 -0.00005 0.00000 0.01504 0.01489 2.10491 A19 2.11611 0.00000 0.00000 0.00694 0.00658 2.12270 A20 2.07449 0.00000 0.00000 -0.00561 -0.00638 2.06811 A21 2.09257 0.00000 0.00000 -0.00115 -0.00191 2.09067 A22 2.10981 -0.00001 0.00000 -0.01667 -0.01637 2.09344 A23 2.08139 0.00000 0.00000 0.00466 0.00403 2.08542 A24 2.09198 0.00001 0.00000 0.01213 0.01134 2.10333 A25 2.06598 0.00001 0.00000 0.05535 0.05400 2.11998 A26 2.16569 0.00007 0.00000 0.00044 -0.00083 2.16486 A27 2.05151 -0.00008 0.00000 -0.05570 -0.05687 1.99465 A28 1.95498 -0.00002 0.00000 -0.02359 -0.02359 1.93140 A29 1.99707 0.00005 0.00000 -0.03354 -0.03354 1.96353 D1 -2.63081 -0.00002 0.00000 0.08747 0.08754 -2.54327 D2 0.53022 0.00000 0.00000 -0.01291 -0.01123 0.51899 D3 -0.51932 0.00003 0.00000 0.00975 0.00946 -0.50987 D4 2.64172 0.00005 0.00000 -0.09063 -0.08932 2.55240 D5 1.56744 -0.00001 0.00000 0.09035 0.08816 1.65559 D6 -1.55471 0.00001 0.00000 -0.01004 -0.01062 -1.56533 D7 -3.11709 0.00003 0.00000 -0.09932 -0.10500 3.06110 D8 0.02709 0.00002 0.00000 -0.11468 -0.11918 -0.09209 D9 0.00555 0.00001 0.00000 -0.00312 -0.00245 0.00310 D10 -3.13345 0.00000 0.00000 -0.01848 -0.01664 3.13310 D11 3.11735 -0.00003 0.00000 0.10143 0.09643 -3.06940 D12 -0.02693 -0.00002 0.00000 0.15091 0.14692 0.11999 D13 -0.00528 -0.00001 0.00000 0.00289 0.00305 -0.00223 D14 3.13362 0.00000 0.00000 0.05236 0.05354 -3.09602 D15 -0.00211 0.00000 0.00000 0.02608 0.02501 0.02289 D16 -3.13829 -0.00001 0.00000 -0.07206 -0.07132 3.07358 D17 3.13688 0.00000 0.00000 0.04152 0.03930 -3.10701 D18 0.00070 0.00000 0.00000 -0.05662 -0.05703 -0.05633 D19 -0.00169 0.00000 0.00000 -0.04680 -0.04619 -0.04787 D20 -3.14002 0.00000 0.00000 -0.06886 -0.06805 3.07512 D21 3.13435 0.00000 0.00000 0.05378 0.05378 -3.09506 D22 -0.00398 0.00000 0.00000 0.03172 0.03191 0.02793 D23 0.00197 0.00000 0.00000 0.04644 0.04725 0.04922 D24 -3.13627 0.00000 0.00000 -0.01888 -0.01911 3.12781 D25 3.14040 0.00000 0.00000 0.06773 0.06878 -3.07401 D26 0.00217 0.00000 0.00000 0.00241 0.00241 0.00458 D27 3.12960 -0.00001 0.00000 -0.03813 -0.03911 3.09049 D28 -0.01315 0.00000 0.00000 0.05878 0.05974 0.04659 D29 -0.00866 -0.00001 0.00000 -0.06065 -0.06160 -0.07026 D30 3.13177 0.00000 0.00000 0.03626 0.03725 -3.11416 D31 0.00155 0.00001 0.00000 -0.02555 -0.02628 -0.02473 D32 -3.13734 0.00000 0.00000 -0.07531 -0.07729 3.06856 D33 3.13975 0.00000 0.00000 0.04043 0.04091 -3.10253 D34 0.00086 0.00000 0.00000 -0.00933 -0.01009 -0.00923 D35 3.14009 -0.00001 0.00000 0.06284 0.06250 -3.08059 D36 -0.00042 -0.00002 0.00000 -0.02771 -0.02737 -0.02779 D37 -0.00603 0.00001 0.00000 -0.05540 -0.05355 -0.05958 D38 3.13441 0.00002 0.00000 0.04084 0.03899 -3.10978 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.346769 0.001800 NO RMS Displacement 0.088553 0.001200 NO Predicted change in Energy=-2.838026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081323 0.072188 0.001370 2 6 0 0.069159 -0.051518 1.450528 3 6 0 1.246862 -0.214727 2.115872 4 6 0 1.265705 -0.223897 3.511694 5 6 0 0.085056 -0.094563 4.240392 6 6 0 -1.104670 0.103033 3.521347 7 6 0 -1.122967 0.110905 2.166522 8 1 0 -2.077073 0.198983 1.619750 9 1 0 -2.043720 0.193498 4.079025 10 5 0 0.065565 -0.189141 5.801913 11 8 0 -1.060560 -0.006860 6.497740 12 1 0 -0.885909 -0.045469 7.441099 13 8 0 1.143257 -0.343588 6.545313 14 1 0 1.914933 -0.441317 6.036976 15 1 0 2.215773 -0.421400 4.001831 16 1 0 2.172094 -0.348915 1.549931 17 1 0 -0.901669 0.748963 -0.221209 18 1 0 0.837602 0.536894 -0.457379 19 1 0 -0.293571 -0.948758 -0.288088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462193 0.000000 3 C 2.513466 1.362462 0.000000 4 C 3.771541 2.389527 1.395979 0.000000 5 C 4.245562 2.790241 2.424421 1.393435 0.000000 6 C 3.665846 2.385383 2.757903 2.392833 1.404107 7 C 2.402998 1.400069 2.392632 2.761763 2.408833 8 H 2.572596 2.167418 3.386125 3.864252 3.410094 9 H 4.526918 3.381314 3.853381 3.383545 2.154230 10 B 5.808284 4.353562 3.870790 2.585856 1.564504 11 O 6.570234 5.172293 4.956629 3.791450 2.532933 12 H 7.484034 6.066229 5.738937 4.483470 3.345102 13 O 6.670506 5.214962 4.432526 3.038448 2.548424 14 H 6.377873 4.959267 3.984058 2.616452 2.587741 15 H 4.639393 3.354685 2.130339 1.087140 2.168799 16 H 2.766451 2.126184 1.092864 2.164644 3.414528 17 H 1.086524 2.092363 3.317655 4.424763 4.646617 18 H 1.127309 2.139356 2.711836 4.063941 4.799388 19 H 1.082204 1.989824 2.948009 4.170744 4.623867 6 7 8 9 10 6 C 0.000000 7 C 1.354972 0.000000 8 H 2.137955 1.103194 0.000000 9 H 1.095903 2.124212 2.459507 0.000000 10 B 2.579883 3.836497 4.715085 2.750244 0.000000 11 O 2.978748 4.333269 4.987029 2.618575 1.336249 12 H 3.928659 5.282217 5.946994 3.563871 1.900756 13 O 3.794340 4.951379 5.909830 4.065448 1.318301 14 H 3.967708 4.951182 5.988154 4.461782 1.881226 15 H 3.395768 3.846934 4.948507 4.304340 2.813829 16 H 3.850704 3.383644 4.284914 4.946071 4.747878 17 H 3.803310 2.481401 2.252373 4.483841 6.172000 18 H 4.448699 3.303052 3.594994 5.385063 6.348379 19 H 4.034346 2.799266 2.852725 4.841430 6.147692 11 12 13 14 15 11 O 0.000000 12 H 0.960166 0.000000 13 O 2.229902 2.238040 0.000000 14 H 3.042141 3.158002 0.929215 0.000000 15 H 4.139537 4.646539 2.761457 2.057357 0.000000 16 H 5.920125 6.644496 5.100233 4.495358 2.453361 17 H 6.763194 7.703398 7.152707 6.965264 5.377943 18 H 7.229964 8.105282 7.064445 6.655388 4.764687 19 H 6.893687 7.804302 7.009000 6.718737 4.997832 16 17 18 19 16 H 0.000000 17 H 3.713528 0.000000 18 H 2.568038 1.767997 0.000000 19 H 3.133309 1.804581 1.874933 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.603251 -0.078546 -0.016812 2 6 0 2.148203 0.055558 0.036662 3 6 0 1.457112 1.229449 0.010631 4 6 0 0.061739 1.218399 -0.028963 5 6 0 -0.641271 0.015386 -0.014959 6 6 0 0.104916 -1.174026 -0.019494 7 6 0 1.459271 -1.163165 0.019957 8 1 0 2.025317 -2.107834 0.084982 9 1 0 -0.432790 -2.128643 0.004640 10 5 0 -2.204602 -0.025340 0.029887 11 8 0 -2.873819 -1.181058 -0.015084 12 1 0 -3.820844 -1.023708 -0.032538 13 8 0 -2.971638 1.046591 0.006675 14 1 0 -2.480589 1.835442 0.011636 15 1 0 -0.451560 2.175639 0.016724 16 1 0 2.001753 2.176688 0.031977 17 1 0 3.864090 -0.980373 -0.563808 18 1 0 4.062309 0.776271 -0.590728 19 1 0 3.859657 -0.139373 1.032818 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7401564 0.7528143 0.6295094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.0595913806 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.06D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 0.000165 -0.000363 Ang= -0.07 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.528623268 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026739209 0.011769118 -0.018601610 2 6 -0.026190986 0.022393898 0.012534075 3 6 0.020936741 -0.002790486 0.007302893 4 6 -0.004326083 -0.008967111 -0.002327157 5 6 0.002641308 0.000072503 0.000500633 6 6 -0.011113391 -0.005851512 0.028743734 7 6 -0.005731610 -0.003782905 -0.012684368 8 1 0.011218898 0.001990084 0.005872338 9 1 0.006880068 0.000693579 -0.002369675 10 5 -0.017579095 0.013596402 -0.024661246 11 8 -0.030875103 0.001810856 0.003688030 12 1 -0.001427567 -0.000096868 0.001917800 13 8 0.018880921 -0.006649165 0.034578832 14 1 0.033255439 -0.004357154 -0.014794833 15 1 -0.000367543 0.002591619 0.000647901 16 1 -0.003856901 0.002305780 0.003260450 17 1 -0.003389986 -0.004631364 -0.004006444 18 1 -0.016180504 -0.018913682 0.002870585 19 1 0.000486184 -0.001183592 -0.022471938 ------------------------------------------------------------------- Cartesian Forces: Max 0.034578832 RMS 0.013767927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055069185 RMS 0.011844081 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 26 27 28 29 30 32 31 ITU= 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 ITU= 1 1 1 1 0 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99960. Iteration 1 RMS(Cart)= 0.08949782 RMS(Int)= 0.00463787 Iteration 2 RMS(Cart)= 0.00654663 RMS(Int)= 0.00003145 Iteration 3 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76314 0.03995 0.07995 0.00000 0.07995 2.84309 R2 2.05323 0.00050 0.00667 0.00000 0.00667 2.05990 R3 2.13031 -0.02216 -0.07004 0.00000 -0.07004 2.06027 R4 2.04507 0.00704 0.01984 0.00000 0.01984 2.06491 R5 2.57468 0.02070 0.05717 0.00000 0.05717 2.63185 R6 2.64575 0.00722 -0.01240 0.00000 -0.01240 2.63334 R7 2.63802 0.00101 -0.01718 0.00000 -0.01718 2.62083 R8 2.06521 -0.00524 -0.01598 0.00000 -0.01598 2.04924 R9 2.63321 -0.00212 0.00518 0.00000 0.00518 2.63839 R10 2.05440 -0.00050 -0.00133 0.00000 -0.00133 2.05307 R11 2.65338 -0.00061 -0.01255 0.00000 -0.01255 2.64083 R12 2.95648 0.00044 -0.00101 0.00000 -0.00101 2.95548 R13 2.56053 0.02490 0.05897 0.00000 0.05897 2.61950 R14 2.07096 -0.00704 -0.02304 0.00000 -0.02304 2.04791 R15 2.08473 -0.01245 -0.03520 0.00000 -0.03520 2.04953 R16 2.52514 0.03037 0.04876 0.00000 0.04876 2.57390 R17 2.49123 0.05507 0.09314 0.00000 0.09314 2.58437 R18 1.81445 0.00163 0.00378 0.00000 0.00378 1.81823 R19 1.75596 0.03617 0.05642 0.00000 0.05642 1.81238 A1 1.91074 0.00290 0.02933 0.00000 0.02933 1.94007 A2 1.93296 0.00322 0.00853 0.00000 0.00853 1.94149 A3 1.77773 0.02782 0.15158 0.00000 0.15158 1.92931 A4 1.84972 -0.00063 0.04327 0.00000 0.04327 1.89300 A5 1.96574 -0.01301 -0.08728 0.00000 -0.08728 1.87846 A6 2.02630 -0.01866 -0.14710 0.00000 -0.14710 1.87920 A7 2.19331 -0.01412 -0.08442 0.00000 -0.08442 2.10889 A8 1.99259 0.02672 0.11713 0.00000 0.11714 2.10972 A9 2.09459 -0.01243 -0.03018 0.00000 -0.03018 2.06442 A10 2.09525 0.00479 0.01070 0.00000 0.01070 2.10595 A11 2.08705 -0.00172 -0.00322 0.00000 -0.00322 2.08383 A12 2.10083 -0.00307 -0.00743 0.00000 -0.00743 2.09340 A13 2.10696 0.00549 0.01332 0.00000 0.01332 2.12028 A14 2.05306 -0.00172 0.00583 0.00000 0.00583 2.05889 A15 2.11947 -0.00355 -0.01547 0.00000 -0.01547 2.10400 A16 2.05238 0.00003 -0.00259 0.00000 -0.00259 2.04979 A17 2.12574 0.00249 0.01762 0.00000 0.01762 2.14336 A18 2.10491 -0.00251 -0.01488 0.00000 -0.01488 2.09003 A19 2.12270 -0.00154 -0.00658 0.00000 -0.00658 2.11611 A20 2.06811 -0.00060 0.00638 0.00000 0.00638 2.07449 A21 2.09067 0.00227 0.00191 0.00000 0.00191 2.09257 A22 2.09344 0.00374 0.01636 0.00000 0.01636 2.10980 A23 2.08542 -0.00212 -0.00403 0.00000 -0.00403 2.08139 A24 2.10333 -0.00157 -0.01134 0.00000 -0.01134 2.09199 A25 2.11998 -0.01412 -0.05398 0.00000 -0.05398 2.06601 A26 2.16486 -0.00434 0.00083 0.00000 0.00083 2.16569 A27 1.99465 0.01875 0.05684 0.00000 0.05684 2.05149 A28 1.93140 0.00312 0.02358 0.00000 0.02358 1.95497 A29 1.96353 0.01047 0.03352 0.00000 0.03352 1.99706 D1 -2.54327 -0.00125 -0.08751 0.00000 -0.08751 -2.63078 D2 0.51899 0.00096 0.01123 0.00000 0.01123 0.53022 D3 -0.50987 0.00161 -0.00945 0.00000 -0.00945 -0.51932 D4 2.55240 0.00381 0.08928 0.00000 0.08928 2.64168 D5 1.65559 -0.00218 -0.08812 0.00000 -0.08812 1.56747 D6 -1.56533 0.00003 0.01061 0.00000 0.01062 -1.55471 D7 3.06110 0.00378 0.10495 0.00000 0.10496 -3.11713 D8 -0.09209 0.00381 0.11913 0.00000 0.11913 0.02705 D9 0.00310 -0.00014 0.00245 0.00000 0.00245 0.00555 D10 3.13310 -0.00012 0.01663 0.00000 0.01663 -3.13346 D11 -3.06940 -0.00158 -0.09640 0.00000 -0.09639 3.11739 D12 0.11999 -0.00280 -0.14687 0.00000 -0.14686 -0.02687 D13 -0.00223 0.00027 -0.00305 0.00000 -0.00305 -0.00528 D14 -3.09602 -0.00096 -0.05352 0.00000 -0.05352 3.13364 D15 0.02289 -0.00097 -0.02500 0.00000 -0.02500 -0.00210 D16 3.07358 0.00158 0.07129 0.00000 0.07129 -3.13832 D17 -3.10701 -0.00100 -0.03928 0.00000 -0.03928 3.13689 D18 -0.05633 0.00155 0.05701 0.00000 0.05701 0.00068 D19 -0.04787 0.00187 0.04617 0.00000 0.04617 -0.00171 D20 3.07512 0.00208 0.06802 0.00000 0.06802 -3.14005 D21 -3.09506 -0.00090 -0.05376 0.00000 -0.05376 3.13437 D22 0.02793 -0.00069 -0.03190 0.00000 -0.03190 -0.00397 D23 0.04922 -0.00197 -0.04723 0.00000 -0.04723 0.00198 D24 3.12781 0.00047 0.01911 0.00000 0.01911 -3.13627 D25 -3.07401 -0.00224 -0.06875 0.00000 -0.06875 3.14043 D26 0.00458 0.00020 -0.00241 0.00000 -0.00241 0.00217 D27 3.09049 0.00246 0.03910 0.00000 0.03910 3.12959 D28 0.04659 -0.00245 -0.05971 0.00000 -0.05971 -0.01313 D29 -0.07026 0.00271 0.06158 0.00000 0.06158 -0.00868 D30 -3.11416 -0.00220 -0.03723 0.00000 -0.03723 3.13179 D31 -0.02473 0.00085 0.02627 0.00000 0.02627 0.00154 D32 3.06856 0.00207 0.07726 0.00000 0.07726 -3.13737 D33 -3.10253 -0.00152 -0.04090 0.00000 -0.04090 3.13976 D34 -0.00923 -0.00029 0.01009 0.00000 0.01009 0.00085 D35 -3.08059 -0.00199 -0.06248 0.00000 -0.06248 3.14011 D36 -0.02779 0.00146 0.02736 0.00000 0.02736 -0.00043 D37 -0.05958 0.00147 0.05353 0.00000 0.05353 -0.00605 D38 -3.10978 -0.00155 -0.03898 0.00000 -0.03898 3.13443 Item Value Threshold Converged? Maximum Force 0.055069 0.000450 NO RMS Force 0.011844 0.000300 NO Maximum Displacement 0.346638 0.001800 NO RMS Displacement 0.088519 0.001200 NO Predicted change in Energy=-5.134722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051954 0.046325 -0.052856 2 6 0 -0.001393 0.011729 1.450395 3 6 0 1.204856 -0.179426 2.119779 4 6 0 1.243322 -0.239603 3.504824 5 6 0 0.084616 -0.109409 4.272782 6 6 0 -1.120271 0.086669 3.592546 7 6 0 -1.162887 0.147052 2.208338 8 1 0 -2.109902 0.304007 1.703551 9 1 0 -2.033145 0.195626 4.166318 10 5 0 0.092523 -0.170333 5.835545 11 8 0 -1.089374 -0.018264 6.495221 12 1 0 -0.979304 -0.072588 7.449525 13 8 0 1.216333 -0.368999 6.589130 14 1 0 2.021630 -0.476588 6.079482 15 1 0 2.208274 -0.387023 3.981776 16 1 0 2.120854 -0.279286 1.548013 17 1 0 -0.868884 0.676471 -0.404642 18 1 0 0.880977 0.425277 -0.470795 19 1 0 -0.211725 -0.957326 -0.454305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504499 0.000000 3 C 2.520095 1.392713 0.000000 4 C 3.796917 2.415193 1.386885 0.000000 5 C 4.330594 2.826294 2.428016 1.396177 0.000000 6 C 3.798932 2.417915 2.765152 2.387618 1.397469 7 C 2.521371 1.393506 2.391785 2.760474 2.425688 8 H 2.717815 2.143671 3.375585 3.845024 3.404081 9 H 4.663565 3.396774 3.848848 3.370791 2.142263 10 B 5.894157 4.389933 3.878697 2.600269 1.563971 11 O 6.630062 5.160898 4.943072 3.799071 2.515113 12 H 7.560413 6.078896 5.760917 4.530853 3.350370 13 O 6.774734 5.294752 4.473384 3.087137 2.591069 14 H 6.494518 5.075384 4.053970 2.700147 2.674138 15 H 4.644855 3.383713 2.125318 1.086439 2.161407 16 H 2.718437 2.144330 1.084408 2.144935 3.405803 17 H 1.090051 2.153041 3.377226 4.537017 4.837878 18 H 1.090247 2.154199 2.679858 4.047086 4.839588 19 H 1.092704 2.147368 3.039364 4.278666 4.811666 6 7 8 9 10 6 C 0.000000 7 C 1.386180 0.000000 8 H 2.143574 1.084565 0.000000 9 H 1.083709 2.143221 2.466345 0.000000 10 B 2.562804 3.851418 4.706278 2.727399 0.000000 11 O 2.904735 4.290700 4.909729 2.521952 1.362049 12 H 3.862839 5.248999 5.868245 3.458608 1.939922 13 O 3.827122 5.011819 5.948584 4.092422 1.367591 14 H 4.046437 5.051320 6.068580 4.533571 1.968439 15 H 3.384538 3.846433 4.930971 4.285227 2.821315 16 H 3.849537 3.376499 4.273608 4.933231 4.744358 17 H 4.048281 2.682235 2.474538 4.741349 6.370347 18 H 4.542069 3.381204 3.699709 5.481575 6.383287 19 H 4.276960 3.035461 3.138531 5.098728 6.346191 11 12 13 14 15 11 O 0.000000 12 H 0.962166 0.000000 13 O 2.334121 2.376754 0.000000 14 H 3.171947 3.323528 0.959072 0.000000 15 H 4.162677 4.720679 2.789725 2.107897 0.000000 16 H 5.903268 6.669449 5.122408 4.536847 2.437714 17 H 6.938255 7.890578 7.372515 7.192252 5.462653 18 H 7.252889 8.151073 7.112375 6.709738 4.716666 19 H 7.067391 7.990148 7.210787 6.921658 5.085317 16 17 18 19 16 H 0.000000 17 H 3.696602 0.000000 18 H 2.471698 1.769036 0.000000 19 H 3.148005 1.761708 1.762345 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667947 -0.021577 0.016381 2 6 0 2.163741 -0.007125 -0.009571 3 6 0 1.461485 1.195563 -0.014785 4 6 0 0.074640 1.204822 -0.009548 5 6 0 -0.662420 0.019079 -0.001453 6 6 0 0.050839 -1.182662 -0.000920 7 6 0 1.436946 -1.196080 -0.005803 8 1 0 1.967827 -2.141825 -0.009248 9 1 0 -0.498374 -2.116893 0.000243 10 5 0 -2.226175 -0.006583 0.002579 11 8 0 -2.853710 -1.215441 -0.003865 12 1 0 -3.811562 -1.124546 0.000639 13 8 0 -3.011054 1.113306 0.013493 14 1 0 -2.523519 1.939151 0.023939 15 1 0 -0.428453 2.167728 -0.017092 16 1 0 2.008978 2.131553 -0.025460 17 1 0 4.061481 -0.909235 -0.479003 18 1 0 4.079937 0.859701 -0.475810 19 1 0 4.033603 -0.027765 1.046070 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6448386 0.7397464 0.6173066 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1692307284 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 -0.000165 0.000363 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546226795 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067810 0.000087938 0.000004050 2 6 0.000065885 0.000036465 0.000031138 3 6 -0.000044646 -0.000003317 -0.000021835 4 6 -0.000066226 0.000013182 0.000045995 5 6 0.000103417 -0.000028092 -0.000020523 6 6 -0.000016553 -0.000025591 -0.000060596 7 6 -0.000009868 -0.000009776 0.000069010 8 1 -0.000009081 0.000010025 -0.000008595 9 1 -0.000008249 0.000004960 0.000008198 10 5 0.000130109 -0.000025008 -0.000040108 11 8 -0.000038638 0.000045777 0.000060904 12 1 0.000006139 -0.000015663 -0.000008227 13 8 -0.000063962 -0.000007171 -0.000093794 14 1 -0.000040538 0.000025361 0.000061869 15 1 0.000006963 -0.000007999 -0.000010348 16 1 0.000007611 0.000013295 0.000001389 17 1 -0.000046819 0.000007918 -0.000025157 18 1 -0.000040460 -0.000074693 0.000010303 19 1 -0.000002893 -0.000047611 -0.000003673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130109 RMS 0.000043698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107287 RMS 0.000028472 Search for a local minimum. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 26 27 28 29 30 32 33 ITU= 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 ITU= 0 1 1 1 1 0 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00041 0.00286 0.00890 0.01340 Eigenvalues --- 0.01803 0.01964 0.02161 0.02286 0.02754 Eigenvalues --- 0.02832 0.02867 0.02956 0.03060 0.06325 Eigenvalues --- 0.07175 0.12627 0.14243 0.15148 0.15658 Eigenvalues --- 0.15956 0.16008 0.16025 0.16218 0.16454 Eigenvalues --- 0.21464 0.21970 0.22418 0.22849 0.23810 Eigenvalues --- 0.24333 0.24620 0.29155 0.31593 0.31814 Eigenvalues --- 0.32450 0.32975 0.33274 0.33343 0.33381 Eigenvalues --- 0.34089 0.37452 0.42355 0.50097 0.51131 Eigenvalues --- 0.53267 0.55022 0.56826 0.59839 0.60470 Eigenvalues --- 0.63876 RFO step: Lambda=-2.69535971D-05 EMin= 8.07257901D-08 Quartic linear search produced a step of -0.00215. Iteration 1 RMS(Cart)= 0.07057300 RMS(Int)= 0.05401196 Iteration 2 RMS(Cart)= 0.06935832 RMS(Int)= 0.00595522 Iteration 3 RMS(Cart)= 0.00621462 RMS(Int)= 0.00003687 Iteration 4 RMS(Cart)= 0.00004066 RMS(Int)= 0.00001794 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84309 0.00001 0.00000 -0.00184 -0.00184 2.84125 R2 2.05990 0.00005 0.00000 0.00268 0.00268 2.06258 R3 2.06027 -0.00006 0.00000 -0.00173 -0.00173 2.05854 R4 2.06491 0.00004 0.00000 0.00167 0.00167 2.06658 R5 2.63185 -0.00004 0.00000 -0.00471 -0.00471 2.62713 R6 2.63334 0.00001 0.00000 0.00323 0.00323 2.63658 R7 2.62083 0.00001 0.00000 0.00347 0.00347 2.62430 R8 2.04924 0.00000 0.00000 -0.00006 -0.00006 2.04918 R9 2.63839 -0.00007 0.00000 -0.00373 -0.00373 2.63466 R10 2.05307 0.00000 0.00000 0.00019 0.00019 2.05326 R11 2.64083 0.00002 0.00000 0.00321 0.00321 2.64404 R12 2.95548 -0.00002 0.00000 -0.00098 -0.00098 2.95450 R13 2.61950 -0.00006 0.00000 -0.00539 -0.00540 2.61411 R14 2.04791 0.00001 0.00000 0.00094 0.00094 2.04885 R15 2.04953 0.00001 0.00000 0.00181 0.00181 2.05134 R16 2.57390 0.00006 0.00000 0.00058 0.00058 2.57448 R17 2.58437 -0.00011 0.00000 -0.00472 -0.00472 2.57966 R18 1.81823 -0.00001 0.00000 -0.00033 -0.00033 1.81790 R19 1.81238 -0.00007 0.00000 -0.00284 -0.00284 1.80955 A1 1.94007 0.00003 0.00000 -0.00239 -0.00241 1.93766 A2 1.94149 0.00002 0.00000 0.00399 0.00399 1.94548 A3 1.92931 -0.00004 0.00000 -0.00637 -0.00639 1.92292 A4 1.89300 0.00001 0.00000 0.00117 0.00117 1.89416 A5 1.87846 0.00000 0.00000 -0.00444 -0.00448 1.87398 A6 1.87920 -0.00002 0.00000 0.00823 0.00824 1.88744 A7 2.10889 0.00001 0.00000 0.01190 0.01187 2.12076 A8 2.10972 -0.00001 0.00000 -0.01290 -0.01292 2.09680 A9 2.06442 0.00000 0.00000 0.00081 0.00080 2.06522 A10 2.10595 0.00000 0.00000 -0.00031 -0.00030 2.10565 A11 2.08383 0.00000 0.00000 0.00092 0.00092 2.08475 A12 2.09340 -0.00001 0.00000 -0.00062 -0.00063 2.09277 A13 2.12028 -0.00001 0.00000 -0.00058 -0.00059 2.11970 A14 2.05889 -0.00001 0.00000 -0.00021 -0.00021 2.05868 A15 2.10400 0.00002 0.00000 0.00076 0.00076 2.10475 A16 2.04979 0.00001 0.00000 0.00043 0.00043 2.05022 A17 2.14336 0.00005 0.00000 0.00068 0.00068 2.14404 A18 2.09003 -0.00006 0.00000 -0.00112 -0.00113 2.08890 A19 2.11611 0.00000 0.00000 0.00003 0.00003 2.11614 A20 2.07449 0.00000 0.00000 -0.00031 -0.00031 2.07418 A21 2.09257 0.00000 0.00000 0.00028 0.00028 2.09285 A22 2.10980 -0.00001 0.00000 -0.00039 -0.00039 2.10941 A23 2.08139 0.00000 0.00000 -0.00039 -0.00039 2.08100 A24 2.09199 0.00001 0.00000 0.00077 0.00077 2.09276 A25 2.06601 0.00001 0.00000 0.00085 0.00084 2.06685 A26 2.16569 0.00007 0.00000 0.00233 0.00232 2.16801 A27 2.05149 -0.00007 0.00000 -0.00319 -0.00319 2.04830 A28 1.95497 -0.00001 0.00000 -0.00076 -0.00076 1.95421 A29 1.99706 0.00005 0.00000 0.00311 0.00311 2.00017 D1 -2.63078 -0.00002 0.00000 0.39118 0.39120 -2.23958 D2 0.53022 0.00000 0.00000 0.40267 0.40268 0.93290 D3 -0.51932 0.00003 0.00000 0.39376 0.39376 -0.12556 D4 2.64168 0.00005 0.00000 0.40524 0.40524 3.04692 D5 1.56747 -0.00001 0.00000 0.40248 0.40247 1.96994 D6 -1.55471 0.00001 0.00000 0.41397 0.41395 -1.14076 D7 -3.11713 0.00003 0.00000 0.01347 0.01355 -3.10358 D8 0.02705 0.00002 0.00000 0.01681 0.01688 0.04392 D9 0.00555 0.00001 0.00000 0.00212 0.00211 0.00767 D10 -3.13346 0.00000 0.00000 0.00546 0.00544 -3.12801 D11 3.11739 -0.00003 0.00000 -0.01366 -0.01359 3.10380 D12 -0.02687 -0.00002 0.00000 -0.01613 -0.01606 -0.04294 D13 -0.00528 -0.00001 0.00000 -0.00259 -0.00259 -0.00788 D14 3.13364 0.00000 0.00000 -0.00505 -0.00507 3.12857 D15 -0.00210 0.00000 0.00000 0.00072 0.00073 -0.00137 D16 -3.13832 0.00000 0.00000 0.00694 0.00694 -3.13138 D17 3.13689 0.00000 0.00000 -0.00264 -0.00261 3.13428 D18 0.00068 0.00000 0.00000 0.00358 0.00359 0.00427 D19 -0.00171 0.00000 0.00000 -0.00304 -0.00304 -0.00475 D20 -3.14005 0.00000 0.00000 0.00071 0.00071 -3.13934 D21 3.13437 0.00000 0.00000 -0.00942 -0.00941 3.12496 D22 -0.00397 0.00000 0.00000 -0.00567 -0.00566 -0.00963 D23 0.00198 0.00000 0.00000 0.00257 0.00256 0.00454 D24 -3.13627 0.00000 0.00000 0.00398 0.00399 -3.13229 D25 3.14043 0.00000 0.00000 -0.00106 -0.00107 3.13936 D26 0.00217 0.00000 0.00000 0.00035 0.00036 0.00253 D27 3.12959 -0.00001 0.00000 -0.05232 -0.05231 3.07727 D28 -0.01313 0.00000 0.00000 -0.06002 -0.06003 -0.07316 D29 -0.00868 -0.00001 0.00000 -0.04849 -0.04848 -0.05717 D30 3.13179 0.00000 0.00000 -0.05620 -0.05620 3.07559 D31 0.00154 0.00001 0.00000 0.00022 0.00023 0.00177 D32 -3.13737 0.00000 0.00000 0.00270 0.00273 -3.13464 D33 3.13976 0.00000 0.00000 -0.00121 -0.00121 3.13855 D34 0.00085 0.00000 0.00000 0.00127 0.00129 0.00214 D35 3.14011 -0.00001 0.00000 -0.01522 -0.01521 3.12490 D36 -0.00043 -0.00002 0.00000 -0.00802 -0.00803 -0.00846 D37 -0.00605 0.00001 0.00000 -0.00067 -0.00067 -0.00672 D38 3.13443 0.00002 0.00000 -0.00831 -0.00831 3.12612 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.680861 0.001800 NO RMS Displacement 0.136201 0.001200 NO Predicted change in Energy=-2.670275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056680 0.038400 -0.051700 2 6 0 0.009748 0.018088 1.450221 3 6 0 1.219364 -0.115517 2.122299 4 6 0 1.255512 -0.177272 3.509177 5 6 0 0.090067 -0.106471 4.271096 6 6 0 -1.121453 0.035436 3.585713 7 6 0 -1.161403 0.097534 2.204360 8 1 0 -2.112933 0.214336 1.695135 9 1 0 -2.040748 0.101556 4.156699 10 5 0 0.093105 -0.169725 5.833266 11 8 0 -1.090125 -0.015800 6.490752 12 1 0 -0.983678 -0.085425 7.444298 13 8 0 1.208985 -0.380364 6.590846 14 1 0 2.015851 -0.496408 6.088410 15 1 0 2.225408 -0.272084 3.989673 16 1 0 2.141885 -0.166151 1.554615 17 1 0 -0.617693 0.904579 -0.407092 18 1 0 0.938268 0.064981 -0.494441 19 1 0 -0.568934 -0.855381 -0.418700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503527 0.000000 3 C 2.525520 1.390220 0.000000 4 C 3.801080 2.414414 1.388722 0.000000 5 C 4.327711 2.824765 2.427492 1.394201 0.000000 6 C 3.790056 2.416660 2.764741 2.387691 1.399166 7 C 2.512711 1.395217 2.391689 2.760352 2.424704 8 H 2.703806 2.145756 3.375718 3.845845 3.404658 9 H 4.653079 3.396546 3.848927 3.370811 2.144000 10 B 5.890549 4.387858 3.878488 2.598584 1.563453 11 O 6.623792 5.159246 4.942374 3.797088 2.515541 12 H 7.554115 6.076724 5.760032 4.528530 3.350013 13 O 6.775004 5.293671 4.476400 3.088704 2.590026 14 H 6.502488 5.079562 4.063189 2.707842 2.676439 15 H 4.651561 3.382627 2.126904 1.086538 2.160164 16 H 2.730527 2.142628 1.084378 2.146181 3.404818 17 H 1.091470 2.151548 3.288342 4.473976 4.838242 18 H 1.089333 2.155472 2.637978 4.023467 4.843468 19 H 1.093589 2.142589 3.194070 4.383680 4.794719 6 7 8 9 10 6 C 0.000000 7 C 1.383325 0.000000 8 H 2.142271 1.085524 0.000000 9 H 1.084205 2.141236 2.465203 0.000000 10 B 2.562954 3.848918 4.705128 2.727233 0.000000 11 O 2.905659 4.288482 4.908873 2.522946 1.362356 12 H 3.862935 5.246142 5.866681 3.458420 1.939586 13 O 3.825526 5.008830 5.946157 4.088775 1.365095 14 H 4.048336 5.053073 6.070657 4.532666 1.966919 15 H 3.385149 3.846355 4.931806 4.285744 2.820644 16 H 3.849075 3.376894 4.274108 4.933248 4.743877 17 H 4.117242 2.786867 2.670494 4.847486 6.371925 18 H 4.570666 3.419533 3.758508 5.523494 6.388213 19 H 4.139342 2.852982 2.827813 4.900637 6.324199 11 12 13 14 15 11 O 0.000000 12 H 0.961993 0.000000 13 O 2.329985 2.371316 0.000000 14 H 3.168588 3.317305 0.957570 0.000000 15 H 4.160990 4.718847 2.794806 2.121069 0.000000 16 H 5.902029 6.668135 5.126384 4.547555 2.438791 17 H 6.974993 7.922019 7.345676 7.147717 5.366498 18 H 7.274189 8.169460 7.104429 6.694048 4.677352 19 H 6.979760 7.911484 7.247093 7.010881 5.251888 16 17 18 19 16 H 0.000000 17 H 3.551060 0.000000 18 H 2.387624 1.770189 0.000000 19 H 3.423091 1.760674 1.767614 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.665849 -0.027964 0.028490 2 6 0 2.163219 0.001569 -0.014234 3 6 0 1.460522 1.200813 -0.041449 4 6 0 0.071830 1.207819 -0.035386 5 6 0 -0.661449 0.022452 -0.003701 6 6 0 0.054908 -1.179260 0.015975 7 6 0 1.438176 -1.190222 0.009792 8 1 0 1.971971 -2.135391 0.018860 9 1 0 -0.493111 -2.114632 0.031875 10 5 0 -2.224602 -0.007790 0.001073 11 8 0 -2.849883 -1.217340 -0.043946 12 1 0 -3.807507 -1.128450 -0.021911 13 8 0 -3.013748 1.104654 0.057665 14 1 0 -2.533767 1.932089 0.101365 15 1 0 -0.432789 2.169539 -0.067281 16 1 0 2.005786 2.137591 -0.073210 17 1 0 4.067224 -0.672111 -0.755907 18 1 0 4.087795 0.968998 -0.092653 19 1 0 4.008121 -0.428445 0.986823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6479974 0.7400762 0.6178512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.3243080673 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.10D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007181 0.000087 -0.000388 Ang= -0.82 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546153414 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499902 -0.000217365 -0.000286565 2 6 -0.000867615 -0.001471110 0.000038988 3 6 0.000588105 0.000269458 -0.000085822 4 6 0.000137035 0.000560709 0.000027412 5 6 -0.000066093 0.000256837 0.000087737 6 6 -0.000438639 0.000680394 0.000895412 7 6 -0.000242963 0.000473937 -0.000430512 8 1 0.000367534 -0.000518691 0.000113948 9 1 0.000296941 -0.000099293 -0.000091013 10 5 -0.001555580 -0.000457187 -0.000319504 11 8 -0.000356432 0.000018913 -0.000434162 12 1 0.000035558 0.000093850 0.000156146 13 8 0.000687713 0.000265463 0.001647851 14 1 0.001229106 -0.000328548 -0.000917229 15 1 -0.000073460 -0.000155438 0.000018987 16 1 -0.000114758 -0.000408904 0.000024960 17 1 0.000201992 0.000024014 -0.000091076 18 1 0.000040372 0.000213381 -0.000162975 19 1 0.000631087 0.000799581 -0.000192582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647851 RMS 0.000542801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980081 RMS 0.000411404 Search for a local minimum. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 DE= 7.34D-05 DEPred=-2.67D-05 R=-2.75D+00 Trust test=-2.75D+00 RLast= 9.91D-01 DXMaxT set to 1.02D-01 ITU= -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 ITU= 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00043 0.00306 0.00978 0.01176 Eigenvalues --- 0.01666 0.01919 0.02119 0.02240 0.02754 Eigenvalues --- 0.02833 0.02844 0.03000 0.03056 0.05861 Eigenvalues --- 0.07216 0.10779 0.14249 0.14686 0.15663 Eigenvalues --- 0.15900 0.15995 0.16021 0.16122 0.16300 Eigenvalues --- 0.19632 0.21510 0.21990 0.22691 0.23317 Eigenvalues --- 0.24309 0.24603 0.28967 0.31519 0.31730 Eigenvalues --- 0.32477 0.32885 0.33246 0.33335 0.33390 Eigenvalues --- 0.34092 0.35982 0.41359 0.50121 0.51076 Eigenvalues --- 0.53481 0.55019 0.56827 0.59790 0.60413 Eigenvalues --- 0.64411 Eigenvalue 1 is 8.80D-05 Eigenvector: D5 D1 D3 D6 D2 1 0.42354 0.42250 0.39561 0.37860 0.37756 D4 D28 D30 D27 D29 1 0.35067 -0.13643 -0.13424 -0.12437 -0.12218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-3.77935467D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08642 0.91358 Iteration 1 RMS(Cart)= 0.06930528 RMS(Int)= 0.03609308 Iteration 2 RMS(Cart)= 0.04716282 RMS(Int)= 0.00269744 Iteration 3 RMS(Cart)= 0.00278922 RMS(Int)= 0.00001048 Iteration 4 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000881 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84125 0.00073 0.00168 0.00122 0.00289 2.84415 R2 2.06258 -0.00006 -0.00245 0.00125 -0.00120 2.06138 R3 2.05854 0.00011 0.00158 -0.00103 0.00055 2.05909 R4 2.06658 -0.00088 -0.00153 0.00094 -0.00059 2.06599 R5 2.62713 0.00041 0.00430 0.00014 0.00444 2.63158 R6 2.63658 0.00031 -0.00295 0.00013 -0.00283 2.63375 R7 2.62430 0.00014 -0.00317 0.00002 -0.00315 2.62115 R8 2.04918 -0.00009 0.00005 -0.00004 0.00001 2.04919 R9 2.63466 0.00014 0.00341 -0.00029 0.00312 2.63777 R10 2.05326 -0.00004 -0.00017 0.00000 -0.00017 2.05309 R11 2.64404 0.00012 -0.00293 0.00002 -0.00291 2.64113 R12 2.95450 0.00015 0.00089 -0.00062 0.00028 2.95477 R13 2.61411 0.00089 0.00493 -0.00005 0.00488 2.61899 R14 2.04885 -0.00031 -0.00086 0.00010 -0.00075 2.04810 R15 2.05134 -0.00043 -0.00166 -0.00001 -0.00167 2.04967 R16 2.57448 0.00016 -0.00053 0.00107 0.00054 2.57502 R17 2.57966 0.00198 0.00431 -0.00066 0.00365 2.58331 R18 1.81790 0.00015 0.00030 -0.00010 0.00020 1.81810 R19 1.80955 0.00155 0.00259 -0.00043 0.00216 1.81171 A1 1.93766 -0.00001 0.00220 -0.00110 0.00109 1.93875 A2 1.94548 -0.00004 -0.00364 -0.00077 -0.00441 1.94106 A3 1.92292 0.00079 0.00584 0.00197 0.00781 1.93073 A4 1.89416 -0.00027 -0.00107 -0.00165 -0.00273 1.89144 A5 1.87398 -0.00019 0.00409 0.00007 0.00416 1.87814 A6 1.88744 -0.00032 -0.00753 0.00154 -0.00599 1.88145 A7 2.12076 -0.00062 -0.01085 0.00086 -0.01002 2.11074 A8 2.09680 0.00085 0.01180 -0.00044 0.01133 2.10813 A9 2.06522 -0.00023 -0.00073 -0.00023 -0.00098 2.06424 A10 2.10565 0.00006 0.00028 0.00026 0.00055 2.10620 A11 2.08475 -0.00003 -0.00084 -0.00001 -0.00085 2.08390 A12 2.09277 -0.00003 0.00057 -0.00025 0.00032 2.09309 A13 2.11970 0.00021 0.00054 -0.00019 0.00035 2.12004 A14 2.05868 -0.00005 0.00020 0.00021 0.00040 2.05908 A15 2.10475 -0.00016 -0.00069 0.00000 -0.00070 2.10406 A16 2.05022 -0.00002 -0.00039 0.00012 -0.00027 2.04995 A17 2.14404 -0.00027 -0.00062 0.00073 0.00011 2.14415 A18 2.08890 0.00029 0.00103 -0.00085 0.00018 2.08908 A19 2.11614 -0.00015 -0.00002 0.00005 0.00003 2.11617 A20 2.07418 -0.00001 0.00028 0.00002 0.00030 2.07448 A21 2.09285 0.00016 -0.00026 -0.00007 -0.00032 2.09253 A22 2.10941 0.00012 0.00035 -0.00002 0.00034 2.10975 A23 2.08100 -0.00014 0.00036 0.00007 0.00043 2.08143 A24 2.09276 0.00002 -0.00070 -0.00005 -0.00075 2.09200 A25 2.06685 -0.00025 -0.00077 -0.00023 -0.00100 2.06585 A26 2.16801 -0.00056 -0.00212 0.00104 -0.00108 2.16693 A27 2.04830 0.00081 0.00292 -0.00081 0.00211 2.05040 A28 1.95421 0.00000 0.00070 -0.00021 0.00049 1.95470 A29 2.00017 -0.00020 -0.00284 0.00252 -0.00032 1.99984 D1 -2.23958 0.00036 -0.35739 0.03874 -0.31865 -2.55823 D2 0.93290 -0.00006 -0.36788 0.03163 -0.33625 0.59665 D3 -0.12556 -0.00001 -0.35973 0.03534 -0.32438 -0.44994 D4 3.04692 -0.00044 -0.37022 0.02823 -0.34198 2.70494 D5 1.96994 0.00009 -0.36769 0.03808 -0.32960 1.64034 D6 -1.14076 -0.00033 -0.37818 0.03098 -0.34720 -1.48797 D7 -3.10358 -0.00054 -0.01238 -0.00663 -0.01897 -3.12256 D8 0.04392 -0.00057 -0.01542 -0.00690 -0.02229 0.02163 D9 0.00767 -0.00010 -0.00193 0.00035 -0.00159 0.00608 D10 -3.12801 -0.00014 -0.00497 0.00008 -0.00491 -3.13292 D11 3.10380 0.00054 0.01241 0.00696 0.01940 3.12320 D12 -0.04294 0.00056 0.01468 0.00805 0.02275 -0.02019 D13 -0.00788 0.00013 0.00237 0.00006 0.00242 -0.00545 D14 3.12857 0.00015 0.00463 0.00114 0.00577 3.13434 D15 -0.00137 0.00006 -0.00067 -0.00003 -0.00069 -0.00206 D16 -3.13138 -0.00009 -0.00634 -0.00242 -0.00875 -3.14013 D17 3.13428 0.00009 0.00239 0.00025 0.00264 3.13693 D18 0.00427 -0.00006 -0.00328 -0.00214 -0.00542 -0.00115 D19 -0.00475 -0.00004 0.00278 -0.00068 0.00210 -0.00265 D20 -3.13934 -0.00013 -0.00065 -0.00064 -0.00130 -3.14063 D21 3.12496 0.00011 0.00860 0.00177 0.01038 3.13533 D22 -0.00963 0.00003 0.00517 0.00181 0.00698 -0.00265 D23 0.00454 0.00007 -0.00234 0.00108 -0.00126 0.00329 D24 -3.13229 -0.00008 -0.00364 -0.00020 -0.00384 -3.13612 D25 3.13936 0.00015 0.00097 0.00106 0.00202 3.14139 D26 0.00253 0.00000 -0.00033 -0.00023 -0.00056 0.00198 D27 3.07727 -0.00001 0.04779 -0.01301 0.03478 3.11206 D28 -0.07316 0.00021 0.05484 -0.01364 0.04120 -0.03195 D29 -0.05717 -0.00009 0.04429 -0.01298 0.03132 -0.02585 D30 3.07559 0.00013 0.05134 -0.01361 0.03774 3.11333 D31 0.00177 -0.00012 -0.00021 -0.00079 -0.00100 0.00077 D32 -3.13464 -0.00014 -0.00249 -0.00189 -0.00437 -3.13901 D33 3.13855 0.00003 0.00111 0.00051 0.00161 3.14016 D34 0.00214 0.00001 -0.00117 -0.00059 -0.00176 0.00038 D35 3.12490 0.00019 0.01390 -0.00198 0.01192 3.13682 D36 -0.00846 -0.00001 0.00733 -0.00140 0.00594 -0.00252 D37 -0.00672 -0.00024 0.00061 0.00490 0.00552 -0.00120 D38 3.12612 -0.00002 0.00759 0.00428 0.01187 3.13799 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.583714 0.001800 NO RMS Displacement 0.113472 0.001200 NO Predicted change in Energy=-1.248098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052922 0.047476 -0.053539 2 6 0 -0.000572 0.007890 1.450088 3 6 0 1.207305 -0.169826 2.119943 4 6 0 1.246371 -0.227978 3.505226 5 6 0 0.086430 -0.109052 4.272553 6 6 0 -1.120360 0.074744 3.591940 7 6 0 -1.163586 0.132619 2.207914 8 1 0 -2.112310 0.278433 1.702834 9 1 0 -2.034441 0.174962 4.165566 10 5 0 0.093239 -0.168604 5.835003 11 8 0 -1.088392 -0.007128 6.494141 12 1 0 -0.979480 -0.064313 7.448343 13 8 0 1.213612 -0.376137 6.590293 14 1 0 2.020507 -0.487394 6.084652 15 1 0 2.212504 -0.366465 3.982484 16 1 0 2.124465 -0.260793 1.548603 17 1 0 -0.832822 0.726265 -0.401275 18 1 0 0.898403 0.373869 -0.472738 19 1 0 -0.273404 -0.944258 -0.457400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505058 0.000000 3 C 2.521788 1.392571 0.000000 4 C 3.798532 2.415386 1.387053 0.000000 5 C 4.331165 2.826226 2.427712 1.395850 0.000000 6 C 3.798642 2.417835 2.764889 2.387587 1.397626 7 C 2.520912 1.393722 2.391722 2.760604 2.425629 8 H 2.716481 2.143948 3.375613 3.845231 3.404124 9 H 4.662994 3.396816 3.848684 3.370777 2.142477 10 B 5.894318 4.389469 3.878507 2.600212 1.563599 11 O 6.629275 5.160043 4.942702 3.799145 2.515163 12 H 7.559711 6.078037 5.760643 4.530935 3.350195 13 O 6.776729 5.295604 4.475113 3.088796 2.591098 14 H 6.500968 5.080281 4.059688 2.705554 2.677219 15 H 4.646825 3.383914 2.125594 1.086447 2.161155 16 H 2.720827 2.144219 1.084383 2.144877 3.405365 17 H 1.090835 2.153195 3.364764 4.527071 4.836057 18 H 1.089623 2.153916 2.667024 4.038254 4.838419 19 H 1.093276 2.149310 3.071635 4.304088 4.816587 6 7 8 9 10 6 C 0.000000 7 C 1.385909 0.000000 8 H 2.143403 1.084641 0.000000 9 H 1.083806 2.143031 2.466133 0.000000 10 B 2.561908 3.850470 4.705221 2.726185 0.000000 11 O 2.903531 4.289163 4.907807 2.520006 1.362640 12 H 3.861480 5.247358 5.866144 3.456417 1.940223 13 O 3.826334 5.011501 5.947896 4.090582 1.367029 14 H 4.049032 5.054895 6.071820 4.534779 1.969344 15 H 3.384549 3.846578 4.931198 4.285231 2.821748 16 H 3.849246 3.376498 4.273736 4.933039 4.744218 17 H 4.056220 2.696236 2.502982 4.754351 6.367852 18 H 4.548240 3.390560 3.715726 5.491357 6.382019 19 H 4.260617 3.009317 3.089201 5.072053 6.350623 11 12 13 14 15 11 O 0.000000 12 H 0.962098 0.000000 13 O 2.333374 2.375529 0.000000 14 H 3.172316 3.322435 0.958713 0.000000 15 H 4.163347 4.721465 2.792588 2.114379 0.000000 16 H 5.902977 6.669333 5.124607 4.542895 2.437764 17 H 6.939016 7.890692 7.367849 7.188999 5.448432 18 H 7.254648 8.152421 7.109731 6.708223 4.703611 19 H 7.061610 7.985839 7.225230 6.947604 5.121148 16 17 18 19 16 H 0.000000 17 H 3.677207 0.000000 18 H 2.447824 1.768171 0.000000 19 H 3.200148 1.762596 1.763753 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668570 -0.022942 0.013937 2 6 0 2.163749 -0.005990 -0.006711 3 6 0 1.461463 1.196451 -0.020273 4 6 0 0.074447 1.205955 -0.016573 5 6 0 -0.662349 0.020499 -0.001716 6 6 0 0.050894 -1.181408 0.006055 7 6 0 1.436734 -1.195028 0.003157 8 1 0 1.967546 -2.140898 0.006909 9 1 0 -0.498452 -2.115653 0.012417 10 5 0 -2.225712 -0.006497 0.001602 11 8 0 -2.852319 -1.216344 -0.018891 12 1 0 -3.810155 -1.126254 -0.010659 13 8 0 -3.012590 1.111074 0.026593 14 1 0 -2.529255 1.938862 0.043512 15 1 0 -0.428668 2.168810 -0.028996 16 1 0 2.008814 2.132420 -0.036295 17 1 0 4.058959 -0.878632 -0.538613 18 1 0 4.079191 0.885786 -0.425248 19 1 0 4.038801 -0.095022 1.040088 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6455490 0.7396384 0.6172856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1603473283 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.006050 -0.000103 0.000297 Ang= 0.69 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546227380 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458397 -0.000099814 0.000184307 2 6 0.000214897 0.000403926 -0.000162491 3 6 -0.000075074 -0.000061645 -0.000274721 4 6 -0.000104725 -0.000279572 0.000157722 5 6 0.000099004 0.000111936 -0.000039642 6 6 -0.000195279 -0.000069778 -0.000162667 7 6 -0.000078818 -0.000148144 0.000107333 8 1 0.000015111 0.000070956 -0.000011590 9 1 0.000061703 0.000035876 -0.000021545 10 5 -0.000436119 0.000022686 0.000186495 11 8 0.000211911 -0.000097161 -0.000252965 12 1 0.000028143 0.000003844 0.000051870 13 8 0.000089414 0.000142923 0.000385807 14 1 0.000146265 -0.000121728 -0.000262672 15 1 0.000010745 0.000111079 0.000006278 16 1 -0.000005681 0.000033194 -0.000000899 17 1 0.000116653 -0.000279051 0.000114790 18 1 0.000274648 -0.000118608 -0.000131759 19 1 0.000085601 0.000339081 0.000126348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458397 RMS 0.000178980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371908 RMS 0.000110350 Search for a local minimum. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 32 31 33 34 35 DE= -7.40D-05 DEPred=-1.25D-04 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 1.7203D-01 2.4634D+00 Trust test= 5.93D-01 RLast= 8.21D-01 DXMaxT set to 1.72D-01 ITU= 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 -1 ITU= 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00013 0.00042 0.00392 0.00833 0.01519 Eigenvalues --- 0.01761 0.01994 0.02112 0.02383 0.02759 Eigenvalues --- 0.02835 0.02856 0.03095 0.03871 0.06157 Eigenvalues --- 0.07006 0.10471 0.13965 0.14489 0.15627 Eigenvalues --- 0.15885 0.15975 0.16007 0.16061 0.16151 Eigenvalues --- 0.20249 0.21574 0.21975 0.22630 0.23317 Eigenvalues --- 0.24311 0.24576 0.28841 0.31478 0.31833 Eigenvalues --- 0.32597 0.33127 0.33331 0.33388 0.33563 Eigenvalues --- 0.34218 0.37182 0.40040 0.50137 0.51115 Eigenvalues --- 0.53438 0.54979 0.56821 0.59836 0.60636 Eigenvalues --- 0.67965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-5.53022413D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08544 0.09022 0.82435 Iteration 1 RMS(Cart)= 0.01069228 RMS(Int)= 0.00005468 Iteration 2 RMS(Cart)= 0.00006728 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84415 -0.00030 -0.00113 0.00013 -0.00100 2.84315 R2 2.06138 -0.00029 -0.00111 0.00044 -0.00067 2.06071 R3 2.05909 0.00026 0.00092 -0.00032 0.00060 2.05969 R4 2.06599 -0.00037 -0.00084 -0.00013 -0.00097 2.06503 R5 2.63158 -0.00018 -0.00018 0.00005 -0.00013 2.63144 R6 2.63375 0.00008 -0.00008 0.00002 -0.00006 2.63369 R7 2.62115 0.00012 0.00002 0.00004 0.00006 2.62121 R8 2.04919 -0.00001 0.00004 -0.00002 0.00001 2.04920 R9 2.63777 -0.00005 0.00023 -0.00029 -0.00006 2.63772 R10 2.05309 0.00000 0.00000 -0.00002 -0.00002 2.05307 R11 2.64113 0.00014 0.00002 0.00018 0.00020 2.64133 R12 2.95477 0.00011 0.00055 -0.00016 0.00040 2.95517 R13 2.61899 -0.00007 -0.00002 0.00005 0.00003 2.61902 R14 2.04810 -0.00006 -0.00008 -0.00006 -0.00014 2.04796 R15 2.04967 0.00000 0.00003 -0.00002 0.00001 2.04968 R16 2.57502 -0.00031 -0.00097 0.00010 -0.00087 2.57415 R17 2.58331 0.00026 0.00055 -0.00016 0.00038 2.58369 R18 1.81810 0.00005 0.00009 0.00004 0.00013 1.81823 R19 1.81171 0.00027 0.00036 0.00001 0.00038 1.81208 A1 1.93875 0.00000 0.00098 0.00063 0.00161 1.94037 A2 1.94106 0.00007 0.00075 0.00009 0.00084 1.94190 A3 1.93073 -0.00005 -0.00188 0.00017 -0.00170 1.92902 A4 1.89144 0.00011 0.00153 0.00035 0.00188 1.89332 A5 1.87814 -0.00004 -0.00011 -0.00037 -0.00048 1.87766 A6 1.88145 -0.00009 -0.00132 -0.00093 -0.00225 1.87920 A7 2.11074 -0.00005 -0.00062 -0.00032 -0.00095 2.10980 A8 2.10813 -0.00002 0.00029 0.00030 0.00060 2.10873 A9 2.06424 0.00007 0.00023 0.00002 0.00026 2.06450 A10 2.10620 -0.00005 -0.00025 0.00001 -0.00024 2.10596 A11 2.08390 0.00002 0.00003 0.00001 0.00004 2.08393 A12 2.09309 0.00003 0.00023 -0.00002 0.00020 2.09329 A13 2.12004 0.00004 0.00017 -0.00004 0.00012 2.12017 A14 2.05908 -0.00001 -0.00019 0.00023 0.00003 2.05912 A15 2.10406 -0.00002 0.00001 -0.00018 -0.00016 2.10389 A16 2.04995 -0.00002 -0.00011 0.00015 0.00004 2.04999 A17 2.14415 -0.00015 -0.00066 0.00015 -0.00051 2.14365 A18 2.08908 0.00017 0.00077 -0.00030 0.00047 2.08954 A19 2.11617 -0.00004 -0.00005 -0.00011 -0.00016 2.11601 A20 2.07448 0.00001 -0.00002 0.00012 0.00011 2.07459 A21 2.09253 0.00003 0.00007 -0.00001 0.00005 2.09258 A22 2.10975 0.00001 0.00001 -0.00003 -0.00002 2.10973 A23 2.08143 -0.00002 -0.00007 -0.00003 -0.00009 2.08133 A24 2.09200 0.00001 0.00005 0.00006 0.00011 2.09212 A25 2.06585 0.00003 0.00022 0.00034 0.00056 2.06641 A26 2.16693 -0.00017 -0.00093 -0.00001 -0.00094 2.16599 A27 2.05040 0.00014 0.00071 -0.00033 0.00038 2.05078 A28 1.95470 -0.00004 0.00018 -0.00050 -0.00031 1.95439 A29 1.99984 -0.00024 -0.00227 0.00035 -0.00191 1.99793 D1 -2.55823 -0.00012 -0.03106 0.00529 -0.02577 -2.58400 D2 0.59665 -0.00002 -0.02443 0.00488 -0.01954 0.57711 D3 -0.44994 0.00006 -0.02793 0.00623 -0.02170 -0.47164 D4 2.70494 0.00016 -0.02129 0.00582 -0.01547 2.68947 D5 1.64034 -0.00004 -0.03033 0.00523 -0.02510 1.61524 D6 -1.48797 0.00006 -0.02370 0.00483 -0.01887 -1.50684 D7 -3.12256 0.00008 0.00619 -0.00059 0.00559 -3.11696 D8 0.02163 0.00010 0.00648 -0.00078 0.00569 0.02732 D9 0.00608 -0.00001 -0.00029 -0.00019 -0.00048 0.00560 D10 -3.13292 0.00000 0.00000 -0.00038 -0.00038 -3.13330 D11 3.12320 -0.00009 -0.00654 0.00004 -0.00651 3.11669 D12 -0.02019 -0.00010 -0.00756 -0.00018 -0.00774 -0.02794 D13 -0.00545 0.00001 -0.00008 -0.00035 -0.00043 -0.00588 D14 3.13434 -0.00001 -0.00110 -0.00057 -0.00166 3.13268 D15 -0.00206 -0.00001 0.00003 0.00041 0.00044 -0.00162 D16 -3.14013 0.00006 0.00229 -0.00051 0.00178 -3.13836 D17 3.13693 -0.00002 -0.00027 0.00060 0.00033 3.13726 D18 -0.00115 0.00005 0.00200 -0.00032 0.00167 0.00053 D19 -0.00265 0.00003 0.00059 -0.00009 0.00050 -0.00215 D20 -3.14063 0.00003 0.00060 -0.00028 0.00032 -3.14031 D21 3.13533 -0.00005 -0.00173 0.00086 -0.00087 3.13447 D22 -0.00265 -0.00005 -0.00172 0.00067 -0.00105 -0.00370 D23 0.00329 -0.00003 -0.00096 -0.00046 -0.00142 0.00187 D24 -3.13612 0.00001 0.00022 -0.00064 -0.00042 -3.13654 D25 3.14139 -0.00003 -0.00097 -0.00027 -0.00124 3.14014 D26 0.00198 0.00001 0.00021 -0.00045 -0.00024 0.00174 D27 3.11206 0.00003 0.01131 0.00482 0.01613 3.12818 D28 -0.03195 0.00004 0.01180 0.00726 0.01906 -0.01290 D29 -0.02585 0.00003 0.01133 0.00462 0.01594 -0.00991 D30 3.11333 0.00004 0.01181 0.00706 0.01887 3.13220 D31 0.00077 0.00001 0.00072 0.00069 0.00141 0.00218 D32 -3.13901 0.00003 0.00175 0.00091 0.00265 -3.13636 D33 3.14016 -0.00003 -0.00048 0.00087 0.00040 3.14056 D34 0.00038 -0.00001 0.00055 0.00109 0.00164 0.00202 D35 3.13682 0.00001 0.00164 0.00018 0.00182 3.13864 D36 -0.00252 0.00001 0.00119 -0.00210 -0.00091 -0.00343 D37 -0.00120 -0.00009 -0.00449 0.00156 -0.00293 -0.00414 D38 3.13799 -0.00008 -0.00401 0.00398 -0.00003 3.13796 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.038765 0.001800 NO RMS Displacement 0.010691 0.001200 NO Predicted change in Energy=-4.342900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052449 0.046471 -0.052828 2 6 0 -0.000655 0.011828 1.450411 3 6 0 1.206083 -0.174253 2.119897 4 6 0 1.244545 -0.234533 3.505139 5 6 0 0.085276 -0.110029 4.272540 6 6 0 -1.120595 0.081022 3.592080 7 6 0 -1.163078 0.142119 2.208152 8 1 0 -2.110529 0.296020 1.703068 9 1 0 -2.034159 0.185277 4.165671 10 5 0 0.092472 -0.171485 5.835126 11 8 0 -1.090142 -0.023482 6.494712 12 1 0 -0.979706 -0.079231 7.448892 13 8 0 1.216219 -0.364921 6.589513 14 1 0 2.023054 -0.466881 6.081443 15 1 0 2.209915 -0.377939 3.982466 16 1 0 2.122669 -0.269985 1.548401 17 1 0 -0.842732 0.710479 -0.404532 18 1 0 0.894840 0.383846 -0.473292 19 1 0 -0.256483 -0.950014 -0.452230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504529 0.000000 3 C 2.520587 1.392500 0.000000 4 C 3.797405 2.415186 1.387086 0.000000 5 C 4.330389 2.826066 2.427799 1.395819 0.000000 6 C 3.798352 2.417809 2.765125 2.387681 1.397731 7 C 2.520847 1.393691 2.391820 2.760560 2.425627 8 H 2.716825 2.143867 3.375621 3.845187 3.404206 9 H 4.662850 3.396742 3.848846 3.370823 2.142576 10 B 5.893768 4.389533 3.878539 2.600017 1.563810 11 O 6.629628 5.160736 4.943115 3.799060 2.515381 12 H 7.559855 6.078537 5.760633 4.530409 3.350276 13 O 6.774913 5.294629 4.473692 3.087259 2.590823 14 H 6.496193 5.076517 4.055480 2.701371 2.674781 15 H 4.645645 3.383762 2.125637 1.086437 2.161021 16 H 2.719415 2.144185 1.084391 2.145036 3.405509 17 H 1.090481 2.153606 3.369442 4.531589 4.838331 18 H 1.089940 2.154284 2.670763 4.041361 4.839652 19 H 1.092764 2.147237 3.058879 4.292524 4.811011 6 7 8 9 10 6 C 0.000000 7 C 1.385928 0.000000 8 H 2.143492 1.084646 0.000000 9 H 1.083732 2.143018 2.466274 0.000000 10 B 2.562527 3.850935 4.705919 2.727072 0.000000 11 O 2.904672 4.290378 4.909492 2.521742 1.362180 12 H 3.862710 5.248617 5.868055 3.458523 1.939670 13 O 3.826770 5.011434 5.948229 4.091783 1.367232 14 H 4.047178 5.052198 6.069488 4.533925 1.968522 15 H 3.384574 3.846523 4.931137 4.285200 2.821088 16 H 3.849492 3.376572 4.273669 4.933213 4.744198 17 H 4.055408 2.692911 2.494207 4.752062 6.370699 18 H 4.547629 3.388746 3.711671 5.489849 6.383441 19 H 4.262179 3.015344 3.104094 5.076812 6.344976 11 12 13 14 15 11 O 0.000000 12 H 0.962167 0.000000 13 O 2.333424 2.375340 0.000000 14 H 3.171653 3.322162 0.958912 0.000000 15 H 4.162619 4.720066 2.790035 2.109154 0.000000 16 H 5.903297 6.669102 5.122839 4.538410 2.438020 17 H 6.942585 7.894218 7.369697 7.187961 5.454271 18 H 7.256662 8.154101 7.109652 6.705308 4.707815 19 H 7.057864 7.981795 7.217848 6.936757 5.106556 16 17 18 19 16 H 0.000000 17 H 3.683594 0.000000 18 H 2.454038 1.769343 0.000000 19 H 3.182032 1.761590 1.762149 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667880 -0.022165 0.016488 2 6 0 2.163662 -0.006428 -0.009723 3 6 0 1.461445 1.196036 -0.014912 4 6 0 0.074399 1.205227 -0.009725 5 6 0 -0.662271 0.019666 -0.001136 6 6 0 0.051083 -1.182322 -0.000597 7 6 0 1.436936 -1.195642 -0.006088 8 1 0 1.968040 -2.141352 -0.010468 9 1 0 -0.498082 -2.116608 0.001201 10 5 0 -2.225853 -0.006698 0.003206 11 8 0 -2.853395 -1.215692 -0.004433 12 1 0 -3.811191 -1.124293 0.001703 13 8 0 -3.011372 1.112308 0.013673 14 1 0 -2.525261 1.938831 0.021922 15 1 0 -0.428958 2.167995 -0.017206 16 1 0 2.008783 2.132097 -0.025636 17 1 0 4.062170 -0.885883 -0.519865 18 1 0 4.080498 0.881208 -0.432547 19 1 0 4.032593 -0.077666 1.045098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6454475 0.7397677 0.6173386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1833501558 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 0.000022 0.000051 Ang= 0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546230588 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128461 0.000016351 -0.000033409 2 6 0.000124408 0.000050043 -0.000035305 3 6 -0.000023871 0.000005435 -0.000065360 4 6 -0.000026392 -0.000026597 0.000051702 5 6 -0.000083332 -0.000026147 0.000013368 6 6 -0.000012483 -0.000016265 -0.000090112 7 6 -0.000056692 0.000017923 0.000065923 8 1 0.000009715 -0.000040518 -0.000000048 9 1 0.000021216 0.000025342 0.000013104 10 5 -0.000056607 0.000182334 -0.000007557 11 8 -0.000036384 -0.000091600 -0.000033599 12 1 -0.000010279 0.000030261 -0.000000890 13 8 0.000091387 -0.000054950 0.000138189 14 1 0.000066812 -0.000029637 -0.000050454 15 1 0.000016270 -0.000003917 -0.000029122 16 1 -0.000007008 0.000009640 0.000004747 17 1 0.000089325 -0.000062439 0.000077544 18 1 0.000069309 0.000030285 -0.000015251 19 1 -0.000046933 -0.000015544 -0.000003472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182334 RMS 0.000057371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189648 RMS 0.000037894 Search for a local minimum. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 32 31 33 35 36 DE= -3.21D-06 DEPred=-4.34D-06 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.8933D-01 1.9462D-01 Trust test= 7.39D-01 RLast= 6.49D-02 DXMaxT set to 1.95D-01 ITU= 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 -1 ITU= -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00044 0.00590 0.01090 0.01190 Eigenvalues --- 0.01625 0.01868 0.02150 0.02578 0.02747 Eigenvalues --- 0.02833 0.02868 0.03038 0.03877 0.05873 Eigenvalues --- 0.07103 0.13477 0.13875 0.14850 0.15589 Eigenvalues --- 0.15943 0.16019 0.16045 0.16239 0.16893 Eigenvalues --- 0.21475 0.21771 0.22483 0.23195 0.23890 Eigenvalues --- 0.24337 0.24835 0.29121 0.31617 0.32300 Eigenvalues --- 0.32693 0.33154 0.33327 0.33386 0.34026 Eigenvalues --- 0.34931 0.38212 0.43976 0.50093 0.51184 Eigenvalues --- 0.54075 0.55546 0.56870 0.59762 0.60474 Eigenvalues --- 0.91305 Eigenvalue 1 is 9.48D-08 Eigenvector: D5 D6 D3 D4 D1 1 -0.41222 -0.41001 -0.40977 -0.40756 -0.40406 D2 D38 D36 D27 D29 1 -0.40185 -0.02783 0.02384 0.01696 0.01562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-2.87899566D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.24925 0.10035 0.08010 0.57030 Iteration 1 RMS(Cart)= 0.01379415 RMS(Int)= 0.00021736 Iteration 2 RMS(Cart)= 0.00022584 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 -0.00003 -0.00008 0.00048 0.00039 2.84354 R2 2.06071 -0.00013 -0.00025 0.00087 0.00062 2.06133 R3 2.05969 0.00008 0.00018 -0.00080 -0.00062 2.05907 R4 2.06503 0.00002 0.00016 -0.00024 -0.00008 2.06494 R5 2.63144 -0.00006 -0.00010 -0.00022 -0.00033 2.63112 R6 2.63369 0.00006 0.00004 0.00044 0.00048 2.63417 R7 2.62121 0.00005 0.00003 0.00039 0.00041 2.62162 R8 2.04920 -0.00001 0.00002 -0.00008 -0.00007 2.04914 R9 2.63772 0.00003 0.00015 -0.00076 -0.00062 2.63710 R10 2.05307 0.00000 0.00002 -0.00006 -0.00004 2.05303 R11 2.64133 0.00001 -0.00008 0.00060 0.00051 2.64184 R12 2.95517 0.00004 0.00008 -0.00026 -0.00018 2.95500 R13 2.61902 -0.00004 -0.00013 -0.00016 -0.00028 2.61874 R14 2.04796 -0.00001 0.00006 -0.00012 -0.00006 2.04790 R15 2.04968 -0.00001 0.00005 -0.00008 -0.00004 2.04964 R16 2.57415 0.00002 -0.00003 0.00020 0.00017 2.57432 R17 2.58369 0.00019 0.00003 -0.00008 -0.00006 2.58364 R18 1.81823 0.00000 -0.00004 0.00008 0.00004 1.81827 R19 1.81208 0.00009 -0.00007 0.00013 0.00006 1.81214 A1 1.94037 -0.00006 -0.00055 0.00063 0.00009 1.94045 A2 1.94190 -0.00001 -0.00003 0.00043 0.00040 1.94230 A3 1.92902 0.00001 -0.00016 0.00047 0.00032 1.92934 A4 1.89332 0.00002 -0.00031 0.00044 0.00014 1.89346 A5 1.87766 0.00001 0.00021 -0.00091 -0.00070 1.87696 A6 1.87920 0.00003 0.00088 -0.00117 -0.00029 1.87892 A7 2.10980 0.00005 0.00045 0.00008 0.00054 2.11033 A8 2.10873 -0.00005 -0.00045 -0.00002 -0.00047 2.10826 A9 2.06450 0.00000 -0.00002 -0.00001 -0.00002 2.06448 A10 2.10596 -0.00001 0.00000 0.00002 0.00001 2.10597 A11 2.08393 0.00000 0.00000 0.00014 0.00015 2.08408 A12 2.09329 0.00000 0.00000 -0.00016 -0.00016 2.09313 A13 2.12017 0.00002 0.00002 0.00000 0.00002 2.12018 A14 2.05912 -0.00004 -0.00017 0.00014 -0.00003 2.05909 A15 2.10389 0.00003 0.00014 -0.00012 0.00002 2.10392 A16 2.04999 -0.00003 -0.00010 0.00020 0.00011 2.05010 A17 2.14365 0.00000 -0.00008 0.00033 0.00025 2.14390 A18 2.08954 0.00003 0.00018 -0.00053 -0.00036 2.08919 A19 2.11601 0.00001 0.00008 -0.00019 -0.00011 2.11591 A20 2.07459 -0.00003 -0.00010 0.00004 -0.00005 2.07453 A21 2.09258 0.00001 0.00001 0.00015 0.00016 2.09274 A22 2.10973 0.00001 0.00002 -0.00002 0.00000 2.10973 A23 2.08133 -0.00001 0.00002 -0.00022 -0.00020 2.08113 A24 2.09212 0.00000 -0.00003 0.00024 0.00021 2.09233 A25 2.06641 -0.00008 -0.00025 0.00050 0.00025 2.06666 A26 2.16599 0.00001 0.00008 0.00009 0.00017 2.16617 A27 2.05078 0.00007 0.00017 -0.00060 -0.00043 2.05035 A28 1.95439 0.00003 0.00035 -0.00096 -0.00061 1.95377 A29 1.99793 -0.00001 -0.00013 0.00077 0.00064 1.99857 D1 -2.58400 0.00001 0.00350 0.03467 0.03817 -2.54583 D2 0.57711 0.00002 0.00372 0.03160 0.03532 0.61243 D3 -0.47164 -0.00001 0.00271 0.03597 0.03867 -0.43296 D4 2.68947 0.00000 0.00293 0.03290 0.03583 2.72530 D5 1.61524 0.00003 0.00369 0.03509 0.03878 1.65402 D6 -1.50684 0.00004 0.00391 0.03202 0.03594 -1.47090 D7 -3.11696 0.00001 0.00042 -0.00315 -0.00274 -3.11970 D8 0.02732 0.00001 0.00060 -0.00384 -0.00325 0.02408 D9 0.00560 0.00000 0.00019 -0.00015 0.00004 0.00563 D10 -3.13330 0.00000 0.00037 -0.00085 -0.00048 -3.13378 D11 3.11669 0.00000 0.00002 0.00249 0.00250 3.11920 D12 -0.02794 0.00001 0.00018 0.00351 0.00368 -0.02425 D13 -0.00588 0.00001 0.00023 -0.00050 -0.00027 -0.00616 D14 3.13268 0.00002 0.00039 0.00051 0.00090 3.13358 D15 -0.00162 -0.00001 -0.00030 0.00063 0.00033 -0.00129 D16 -3.13836 0.00000 0.00040 -0.00288 -0.00248 -3.14083 D17 3.13726 -0.00001 -0.00048 0.00133 0.00085 3.13811 D18 0.00053 0.00000 0.00022 -0.00218 -0.00196 -0.00144 D19 -0.00215 0.00001 -0.00001 -0.00044 -0.00044 -0.00259 D20 -3.14031 0.00001 0.00020 -0.00124 -0.00104 -3.14135 D21 3.13447 0.00000 -0.00073 0.00317 0.00244 3.13690 D22 -0.00370 0.00000 -0.00052 0.00236 0.00184 -0.00186 D23 0.00187 0.00000 0.00042 -0.00022 0.00020 0.00207 D24 -3.13654 0.00000 0.00054 -0.00121 -0.00068 -3.13722 D25 3.14014 0.00000 0.00023 0.00055 0.00078 3.14092 D26 0.00174 0.00000 0.00034 -0.00044 -0.00010 0.00164 D27 3.12818 0.00004 -0.00490 0.00977 0.00488 3.13306 D28 -0.01290 -0.00003 -0.00687 0.01525 0.00838 -0.00452 D29 -0.00991 0.00004 -0.00469 0.00895 0.00426 -0.00564 D30 3.13220 -0.00003 -0.00666 0.01443 0.00777 3.13997 D31 0.00218 -0.00001 -0.00054 0.00070 0.00015 0.00234 D32 -3.13636 -0.00002 -0.00071 -0.00032 -0.00103 -3.13739 D33 3.14056 -0.00001 -0.00066 0.00170 0.00104 -3.14158 D34 0.00202 -0.00002 -0.00082 0.00068 -0.00014 0.00188 D35 3.13864 -0.00001 -0.00044 0.00209 0.00165 3.14029 D36 -0.00343 0.00005 0.00140 -0.00302 -0.00162 -0.00505 D37 -0.00414 0.00002 -0.00100 0.00139 0.00039 -0.00375 D38 3.13796 -0.00005 -0.00296 0.00682 0.00386 -3.14136 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.067222 0.001800 NO RMS Displacement 0.013795 0.001200 NO Predicted change in Energy=-1.865878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052388 0.047618 -0.053035 2 6 0 -0.000380 0.010096 1.450334 3 6 0 1.206485 -0.173395 2.119948 4 6 0 1.244931 -0.233027 3.505436 5 6 0 0.085585 -0.110814 4.272495 6 6 0 -1.120875 0.077861 3.591858 7 6 0 -1.163318 0.138571 2.208061 8 1 0 -2.111010 0.289612 1.702612 9 1 0 -2.034692 0.179673 4.165425 10 5 0 0.092196 -0.172911 5.834964 11 8 0 -1.091687 -0.032933 6.494211 12 1 0 -0.980465 -0.087042 7.448417 13 8 0 1.217089 -0.355418 6.590310 14 1 0 2.025773 -0.448805 6.083474 15 1 0 2.210215 -0.376758 3.982787 16 1 0 2.123305 -0.268129 1.548726 17 1 0 -0.819555 0.739254 -0.403697 18 1 0 0.905393 0.351402 -0.474490 19 1 0 -0.292055 -0.940544 -0.453205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504737 0.000000 3 C 2.521004 1.392327 0.000000 4 C 3.797962 2.415233 1.387304 0.000000 5 C 4.330629 2.826057 2.427713 1.395492 0.000000 6 C 3.798398 2.417897 2.765186 2.387709 1.398002 7 C 2.520911 1.393943 2.391872 2.760603 2.425662 8 H 2.716391 2.143952 3.375547 3.845213 3.404360 9 H 4.662872 3.396895 3.848878 3.370732 2.142760 10 B 5.893901 4.389423 3.878529 2.599829 1.563716 11 O 6.629711 5.160765 4.943228 3.799026 2.515563 12 H 7.559844 6.078404 5.760450 4.529989 3.350150 13 O 6.775547 5.294826 4.474079 3.087426 2.590830 14 H 6.497840 5.077585 4.056676 2.702324 2.675484 15 H 4.646217 3.383741 2.125794 1.086414 2.160720 16 H 2.720106 2.144092 1.084356 2.145107 3.405285 17 H 1.090811 2.154101 3.362521 4.526450 4.838250 18 H 1.089612 2.154499 2.664053 4.036912 4.839380 19 H 1.092721 2.147615 3.074939 4.305083 4.812827 6 7 8 9 10 6 C 0.000000 7 C 1.385779 0.000000 8 H 2.143469 1.084625 0.000000 9 H 1.083700 2.142955 2.466446 0.000000 10 B 2.562411 3.850683 4.705781 2.726779 0.000000 11 O 2.904614 4.290179 4.909428 2.521449 1.362270 12 H 3.862635 5.248397 5.868072 3.458405 1.939383 13 O 3.826815 5.011434 5.948268 4.091512 1.367202 14 H 4.048076 5.053131 6.070435 4.534454 1.968907 15 H 3.384621 3.846549 4.931149 4.285114 2.821013 16 H 3.849520 3.376687 4.273661 4.933212 4.744081 17 H 4.061120 2.701901 2.511288 4.760941 6.370574 18 H 4.551459 3.394251 3.720521 5.495671 6.383213 19 H 4.252838 3.000987 3.077243 5.061957 6.346493 11 12 13 14 15 11 O 0.000000 12 H 0.962188 0.000000 13 O 2.333169 2.374367 0.000000 14 H 3.171783 3.321356 0.958944 0.000000 15 H 4.162694 4.719636 2.790327 2.109998 0.000000 16 H 5.903331 6.668773 5.123125 4.539393 2.438033 17 H 6.946328 7.897110 7.366298 7.182671 5.446671 18 H 7.259397 8.156050 7.106908 6.700931 4.701074 19 H 7.051933 7.977343 7.227101 6.952863 5.124181 16 17 18 19 16 H 0.000000 17 H 3.672493 0.000000 18 H 2.441421 1.769431 0.000000 19 H 3.208401 1.761371 1.761664 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668149 -0.022389 0.014638 2 6 0 2.163681 -0.005947 -0.008628 3 6 0 1.461445 1.196314 -0.011527 4 6 0 0.074179 1.205386 -0.006893 5 6 0 -0.662245 0.020041 -0.000759 6 6 0 0.051196 -1.182209 -0.002657 7 6 0 1.436902 -1.195429 -0.007887 8 1 0 1.968258 -2.140968 -0.013223 9 1 0 -0.498041 -2.116417 -0.002147 10 5 0 -2.225723 -0.006819 0.004260 11 8 0 -2.853221 -1.215954 -0.000097 12 1 0 -3.810994 -1.124012 0.004719 13 8 0 -3.011792 1.111805 0.008258 14 1 0 -2.526613 1.938949 0.011037 15 1 0 -0.429205 2.168137 -0.010141 16 1 0 2.008549 2.132498 -0.019531 17 1 0 4.061938 -0.864722 -0.555689 18 1 0 4.080213 0.897650 -0.398863 19 1 0 4.034767 -0.118427 1.039532 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6457232 0.7397095 0.6172967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1743767103 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 -0.000007 -0.000027 Ang= -0.08 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546231630 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416774 -0.000164236 0.000031190 2 6 0.000198267 0.000298620 -0.000105188 3 6 -0.000039767 -0.000005007 -0.000044744 4 6 0.000017975 -0.000210850 -0.000013497 5 6 -0.000279042 -0.000058396 0.000026009 6 6 0.000056744 -0.000104009 -0.000154982 7 6 -0.000006746 -0.000072966 0.000046414 8 1 -0.000020572 0.000013593 -0.000001773 9 1 0.000006029 0.000045550 0.000016738 10 5 -0.000022785 0.000531694 0.000068271 11 8 0.000005266 -0.000225931 -0.000069057 12 1 -0.000039630 0.000048059 -0.000008435 13 8 0.000157116 -0.000182454 0.000146219 14 1 0.000008907 -0.000020521 -0.000056212 15 1 0.000039113 0.000059969 -0.000020753 16 1 -0.000006773 0.000030145 -0.000001707 17 1 0.000201976 -0.000125631 0.000165922 18 1 0.000233245 0.000175435 -0.000024099 19 1 -0.000092547 -0.000033065 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531694 RMS 0.000141237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275643 RMS 0.000077106 Search for a local minimum. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 32 31 33 35 36 37 DE= -1.04D-06 DEPred=-1.87D-06 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 3.2731D-01 2.7726D-01 Trust test= 5.58D-01 RLast= 9.24D-02 DXMaxT set to 2.77D-01 ITU= 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 0 ITU= -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00000 0.00077 0.00415 0.00877 0.01050 Eigenvalues --- 0.01651 0.01729 0.02079 0.02411 0.02754 Eigenvalues --- 0.02833 0.02872 0.03044 0.03346 0.06360 Eigenvalues --- 0.07132 0.12817 0.13885 0.14482 0.15197 Eigenvalues --- 0.15922 0.15980 0.16047 0.16116 0.16328 Eigenvalues --- 0.21167 0.21764 0.21898 0.23067 0.23713 Eigenvalues --- 0.24366 0.24588 0.28709 0.30004 0.31879 Eigenvalues --- 0.32251 0.33124 0.33280 0.33346 0.33703 Eigenvalues --- 0.34099 0.34520 0.40663 0.46000 0.50232 Eigenvalues --- 0.51387 0.55735 0.56275 0.56997 0.59803 Eigenvalues --- 0.60672 Eigenvalue 1 is 5.89D-07 Eigenvector: D6 D4 D2 D5 D3 1 0.41254 0.40403 0.40232 0.38837 0.37986 D1 D28 D30 D27 D29 1 0.37816 -0.13123 -0.12140 -0.11592 -0.10609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.48233355D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35382 -0.52344 0.05803 0.07684 1.03475 Iteration 1 RMS(Cart)= 0.01665083 RMS(Int)= 0.00031008 Iteration 2 RMS(Cart)= 0.00032250 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84354 -0.00017 -0.00040 0.00001 -0.00039 2.84315 R2 2.06133 -0.00028 -0.00106 -0.00001 -0.00107 2.06027 R3 2.05907 0.00026 0.00088 0.00002 0.00089 2.05996 R4 2.06494 0.00005 0.00011 -0.00011 0.00000 2.06494 R5 2.63112 -0.00008 0.00030 -0.00009 0.00021 2.63133 R6 2.63417 0.00000 -0.00045 0.00007 -0.00037 2.63380 R7 2.62162 0.00003 -0.00042 0.00007 -0.00036 2.62127 R8 2.04914 -0.00001 0.00007 0.00000 0.00008 2.04921 R9 2.63710 0.00012 0.00087 -0.00016 0.00071 2.63781 R10 2.05303 0.00002 0.00005 0.00002 0.00006 2.05309 R11 2.64184 -0.00004 -0.00065 0.00011 -0.00053 2.64131 R12 2.95500 0.00008 0.00035 -0.00003 0.00032 2.95532 R13 2.61874 -0.00009 0.00030 -0.00008 0.00022 2.61896 R14 2.04790 0.00001 0.00007 -0.00002 0.00005 2.04794 R15 2.04964 0.00002 -0.00001 -0.00001 -0.00002 2.04963 R16 2.57432 -0.00003 -0.00029 0.00013 -0.00016 2.57415 R17 2.58364 0.00021 0.00041 0.00008 0.00048 2.58412 R18 1.81827 -0.00002 -0.00006 0.00001 -0.00005 1.81822 R19 1.81214 0.00004 0.00006 0.00005 0.00011 1.81225 A1 1.94045 -0.00013 -0.00067 0.00012 -0.00054 1.93991 A2 1.94230 -0.00009 -0.00046 -0.00004 -0.00049 1.94180 A3 1.92934 0.00004 -0.00028 0.00015 -0.00013 1.92921 A4 1.89346 0.00004 -0.00047 0.00007 -0.00040 1.89306 A5 1.87696 0.00004 0.00102 -0.00005 0.00097 1.87793 A6 1.87892 0.00011 0.00094 -0.00026 0.00068 1.87960 A7 2.11033 0.00011 -0.00039 -0.00009 -0.00048 2.10985 A8 2.10826 -0.00013 0.00038 0.00009 0.00047 2.10873 A9 2.06448 0.00002 -0.00003 0.00001 -0.00002 2.06445 A10 2.10597 -0.00002 -0.00002 -0.00001 -0.00004 2.10593 A11 2.08408 0.00000 -0.00014 0.00003 -0.00011 2.08398 A12 2.09313 0.00002 0.00016 -0.00002 0.00014 2.09328 A13 2.12018 0.00000 0.00007 0.00001 0.00008 2.12026 A14 2.05909 -0.00004 -0.00025 -0.00004 -0.00029 2.05880 A15 2.10392 0.00003 0.00017 0.00003 0.00020 2.10411 A16 2.05010 -0.00005 -0.00026 0.00003 -0.00023 2.04987 A17 2.14390 -0.00005 -0.00040 0.00009 -0.00031 2.14359 A18 2.08919 0.00010 0.00065 -0.00011 0.00054 2.08973 A19 2.11591 0.00003 0.00019 -0.00005 0.00015 2.11605 A20 2.07453 -0.00003 -0.00010 -0.00002 -0.00012 2.07441 A21 2.09274 0.00000 -0.00009 0.00007 -0.00003 2.09272 A22 2.10973 0.00002 0.00005 0.00001 0.00006 2.10979 A23 2.08113 0.00000 0.00017 -0.00007 0.00010 2.08123 A24 2.09233 -0.00002 -0.00023 0.00006 -0.00017 2.09216 A25 2.06666 -0.00012 -0.00058 -0.00002 -0.00060 2.06607 A26 2.16617 -0.00001 -0.00022 0.00007 -0.00015 2.16601 A27 2.05035 0.00013 0.00080 -0.00005 0.00075 2.05110 A28 1.95377 0.00008 0.00101 -0.00012 0.00089 1.95467 A29 1.99857 -0.00007 -0.00103 0.00006 -0.00097 1.99759 D1 -2.54583 0.00002 -0.04511 0.00070 -0.04441 -2.59024 D2 0.61243 0.00006 -0.04287 0.00090 -0.04197 0.57046 D3 -0.43296 -0.00009 -0.04648 0.00084 -0.04563 -0.47859 D4 2.72530 -0.00004 -0.04424 0.00104 -0.04319 2.68210 D5 1.65402 0.00003 -0.04578 0.00059 -0.04519 1.60883 D6 -1.47090 0.00007 -0.04354 0.00079 -0.04275 -1.51365 D7 -3.11970 0.00003 0.00230 -0.00014 0.00216 -3.11754 D8 0.02408 0.00004 0.00276 -0.00027 0.00248 0.02655 D9 0.00563 -0.00001 0.00011 -0.00033 -0.00021 0.00542 D10 -3.13378 0.00000 0.00057 -0.00047 0.00010 -3.13367 D11 3.11920 -0.00001 -0.00151 0.00016 -0.00136 3.11784 D12 -0.02425 -0.00003 -0.00198 0.00008 -0.00191 -0.02616 D13 -0.00616 0.00003 0.00067 0.00035 0.00102 -0.00513 D14 3.13358 0.00001 0.00020 0.00027 0.00047 3.13405 D15 -0.00129 -0.00003 -0.00072 0.00000 -0.00072 -0.00201 D16 -3.14083 0.00005 0.00208 0.00020 0.00228 -3.13856 D17 3.13811 -0.00004 -0.00118 0.00014 -0.00104 3.13707 D18 -0.00144 0.00003 0.00162 0.00034 0.00196 0.00052 D19 -0.00259 0.00005 0.00051 0.00030 0.00082 -0.00177 D20 -3.14135 0.00006 0.00100 0.00016 0.00116 -3.14019 D21 3.13690 -0.00003 -0.00235 0.00010 -0.00225 3.13465 D22 -0.00186 -0.00001 -0.00186 -0.00004 -0.00191 -0.00377 D23 0.00207 -0.00003 0.00028 -0.00028 0.00000 0.00207 D24 -3.13722 0.00001 0.00107 -0.00019 0.00088 -3.13634 D25 3.14092 -0.00005 -0.00020 -0.00014 -0.00034 3.14058 D26 0.00164 0.00000 0.00059 -0.00005 0.00054 0.00218 D27 3.13306 0.00009 -0.00655 0.00043 -0.00612 3.12694 D28 -0.00452 -0.00010 -0.01139 -0.00001 -0.01140 -0.01592 D29 -0.00564 0.00010 -0.00605 0.00028 -0.00576 -0.01140 D30 3.13997 -0.00008 -0.01089 -0.00016 -0.01105 3.12892 D31 0.00234 -0.00001 -0.00088 -0.00004 -0.00093 0.00141 D32 -3.13739 0.00002 -0.00040 0.00003 -0.00037 -3.13776 D33 -3.14158 -0.00005 -0.00168 -0.00014 -0.00182 3.13979 D34 0.00188 -0.00003 -0.00120 -0.00006 -0.00126 0.00062 D35 3.14029 -0.00005 -0.00070 -0.00057 -0.00127 3.13902 D36 -0.00505 0.00012 0.00382 -0.00016 0.00366 -0.00139 D37 -0.00375 0.00008 -0.00226 0.00097 -0.00129 -0.00504 D38 -3.14136 -0.00011 -0.00706 0.00053 -0.00653 3.13530 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.080064 0.001800 NO RMS Displacement 0.016651 0.001200 NO Predicted change in Energy=-7.814294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052435 0.046645 -0.052866 2 6 0 -0.000660 0.011510 1.450364 3 6 0 1.206035 -0.174400 2.119853 4 6 0 1.244468 -0.234439 3.505135 5 6 0 0.085270 -0.109404 4.272646 6 6 0 -1.120563 0.081478 3.592097 7 6 0 -1.163126 0.141664 2.208163 8 1 0 -2.110711 0.294145 1.702964 9 1 0 -2.033981 0.186315 4.165800 10 5 0 0.092697 -0.170449 5.835324 11 8 0 -1.089778 -0.020427 6.494709 12 1 0 -0.979768 -0.075668 7.448964 13 8 0 1.216179 -0.367403 6.589603 14 1 0 2.022334 -0.472913 6.081011 15 1 0 2.209969 -0.377925 3.982198 16 1 0 2.122629 -0.270379 1.548400 17 1 0 -0.846944 0.705618 -0.403789 18 1 0 0.892618 0.391195 -0.472920 19 1 0 -0.249687 -0.950851 -0.453029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504532 0.000000 3 C 2.520578 1.392440 0.000000 4 C 3.797412 2.415143 1.387115 0.000000 5 C 4.330517 2.826178 2.427933 1.395868 0.000000 6 C 3.798403 2.417870 2.765146 2.387622 1.397719 7 C 2.520896 1.393746 2.391782 2.760453 2.425618 8 H 2.716744 2.143829 3.375520 3.845055 3.404181 9 H 4.662958 3.396843 3.848859 3.370718 2.142450 10 B 5.893978 4.389726 3.878693 2.600087 1.563887 11 O 6.629579 5.160679 4.943059 3.798955 2.515197 12 H 7.559919 6.078606 5.760808 4.530587 3.350289 13 O 6.775191 5.294907 4.473926 3.087462 2.591101 14 H 6.496080 5.076422 4.055395 2.701311 2.674797 15 H 4.645480 3.383597 2.125474 1.086448 2.161206 16 H 2.719460 2.144161 1.084396 2.145057 3.405622 17 H 1.090247 2.153106 3.370152 4.531821 4.837595 18 H 1.090085 2.154328 2.672190 4.042294 4.839712 19 H 1.092719 2.147337 3.056423 4.291014 4.811677 6 7 8 9 10 6 C 0.000000 7 C 1.385895 0.000000 8 H 2.143465 1.084616 0.000000 9 H 1.083724 2.143064 2.466389 0.000000 10 B 2.562721 3.851078 4.706087 2.727151 0.000000 11 O 2.904564 4.290236 4.909386 2.521523 1.362183 12 H 3.862635 5.248509 5.867905 3.458203 1.939846 13 O 3.827127 5.011712 5.948536 4.092061 1.367457 14 H 4.047202 5.052110 6.069410 4.533906 1.968589 15 H 3.384624 3.846420 4.931010 4.285229 2.821340 16 H 3.849519 3.376574 4.273610 4.933230 4.744294 17 H 4.053581 2.690782 2.490949 4.749723 6.370004 18 H 4.546777 3.387707 3.709970 5.488595 6.383514 19 H 4.264641 3.018261 3.108332 5.080396 6.345836 11 12 13 14 15 11 O 0.000000 12 H 0.962163 0.000000 13 O 2.333846 2.376089 0.000000 14 H 3.171928 3.322908 0.959001 0.000000 15 H 4.162793 4.720620 2.790392 2.109323 0.000000 16 H 5.903220 6.669291 5.122967 4.538242 2.437739 17 H 6.940849 7.892641 7.369897 7.188485 5.454876 18 H 7.255837 8.153529 7.110512 6.706486 4.709038 19 H 7.059922 7.983762 7.217190 6.934276 5.103861 16 17 18 19 16 H 0.000000 17 H 3.685373 0.000000 18 H 2.456896 1.769101 0.000000 19 H 3.177521 1.761542 1.762483 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667942 -0.022117 0.016211 2 6 0 2.163710 -0.006377 -0.009414 3 6 0 1.461480 1.196005 -0.015722 4 6 0 0.074404 1.205116 -0.010676 5 6 0 -0.662338 0.019547 -0.001578 6 6 0 0.051116 -1.182368 0.000081 7 6 0 1.436940 -1.195625 -0.004587 8 1 0 1.968122 -2.141264 -0.006785 9 1 0 -0.498127 -2.116598 0.002103 10 5 0 -2.226000 -0.006667 0.002460 11 8 0 -2.853248 -1.215811 -0.006129 12 1 0 -3.811091 -1.124916 -0.000445 13 8 0 -3.011559 1.112558 0.015568 14 1 0 -2.525060 1.938922 0.026715 15 1 0 -0.428710 2.168018 -0.018858 16 1 0 2.008750 2.132105 -0.027030 17 1 0 4.061320 -0.889795 -0.513908 18 1 0 4.080429 0.877676 -0.440421 19 1 0 4.033304 -0.069876 1.044930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451010 0.7397454 0.6173161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1736325855 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000880 0.000003 0.000023 Ang= 0.10 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546230217 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017277 0.000032874 0.000014418 2 6 0.000042633 0.000063735 -0.000010159 3 6 -0.000001658 -0.000011222 -0.000013326 4 6 -0.000006583 -0.000031086 0.000020167 5 6 0.000007215 0.000002915 0.000000746 6 6 -0.000008743 -0.000025912 -0.000023155 7 6 -0.000014216 -0.000019514 0.000007104 8 1 -0.000000764 0.000020901 0.000002094 9 1 0.000002241 0.000006837 -0.000000963 10 5 0.000003034 -0.000002978 0.000016311 11 8 0.000016598 0.000003011 -0.000006454 12 1 -0.000001905 0.000000815 -0.000000021 13 8 -0.000006425 0.000009937 -0.000004342 14 1 0.000000220 -0.000003155 -0.000000602 15 1 0.000000149 0.000009620 -0.000001126 16 1 -0.000005008 0.000021362 0.000005474 17 1 -0.000017885 -0.000001094 0.000004984 18 1 0.000001881 -0.000043550 0.000009015 19 1 -0.000028062 -0.000033495 -0.000020165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063735 RMS 0.000017671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041944 RMS 0.000011244 Search for a local minimum. Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 32 31 33 35 36 37 38 DE= 1.41D-06 DEPred=-7.81D-07 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.09D-01 DXMaxT set to 1.39D-01 ITU= -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 -1 ITU= 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Eigenvalues --- -0.09998 0.00013 0.00037 0.00532 0.01122 Eigenvalues --- 0.01244 0.01532 0.01770 0.01978 0.02650 Eigenvalues --- 0.02755 0.02838 0.02877 0.03298 0.04350 Eigenvalues --- 0.06646 0.07594 0.11717 0.13691 0.14703 Eigenvalues --- 0.15458 0.15900 0.16012 0.16052 0.16213 Eigenvalues --- 0.17839 0.20153 0.21902 0.22580 0.23273 Eigenvalues --- 0.24318 0.24493 0.27562 0.29124 0.31619 Eigenvalues --- 0.32093 0.32631 0.33127 0.33301 0.33370 Eigenvalues --- 0.34022 0.34329 0.38484 0.50038 0.50791 Eigenvalues --- 0.51432 0.54682 0.56279 0.56900 0.59660 Eigenvalues --- 0.60579 Use linear search instead of GDIIS. RFO step: Lambda=-9.99838357D-02 EMin=-9.99821522D-02 I= 1 Eig= -1.00D-01 Dot1= 1.42D-04 I= 1 Stepn= 3.47D-01 RXN= 3.47D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.47D-01 in eigenvector direction(s). Step.Grad= 9.40D-06. Quartic linear search produced a step of -0.74996. Maximum step size ( 0.139) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06690380 RMS(Int)= 0.00421899 Iteration 2 RMS(Cart)= 0.00519236 RMS(Int)= 0.00060529 Iteration 3 RMS(Cart)= 0.00004587 RMS(Int)= 0.00060445 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 -0.00001 0.00029 -0.03836 -0.03807 2.80508 R2 2.06027 0.00001 0.00080 -0.07393 -0.07313 1.98714 R3 2.05996 -0.00001 -0.00067 0.07923 0.07856 2.13852 R4 2.06494 0.00004 0.00000 -0.03895 -0.03895 2.02599 R5 2.63133 0.00000 -0.00016 0.00049 0.00030 2.63163 R6 2.63380 0.00001 0.00028 0.00346 0.00369 2.63749 R7 2.62127 0.00002 0.00027 0.01108 0.01136 2.63263 R8 2.04921 -0.00001 -0.00006 -0.00803 -0.00809 2.04113 R9 2.63781 -0.00001 -0.00053 0.03228 0.03179 2.66960 R10 2.05309 0.00000 -0.00005 0.00089 0.00084 2.05393 R11 2.64131 0.00001 0.00040 -0.00240 -0.00197 2.63933 R12 2.95532 0.00000 -0.00024 0.04444 0.04420 2.99951 R13 2.61896 -0.00001 -0.00017 0.01004 0.00986 2.62882 R14 2.04794 0.00000 -0.00003 -0.01259 -0.01263 2.03532 R15 2.04963 0.00000 0.00001 -0.00802 -0.00801 2.04162 R16 2.57415 -0.00001 0.00012 -0.04882 -0.04869 2.52546 R17 2.58412 -0.00001 -0.00036 0.10049 0.10013 2.68425 R18 1.81822 0.00000 0.00004 0.00371 0.00375 1.82197 R19 1.81225 0.00000 -0.00008 0.05197 0.05189 1.86414 A1 1.93991 -0.00001 0.00041 -0.06098 -0.06132 1.87859 A2 1.94180 0.00000 0.00037 -0.03347 -0.03430 1.90750 A3 1.92921 0.00000 0.00010 0.05310 0.05344 1.98264 A4 1.89306 0.00002 0.00030 0.00081 -0.00129 1.89176 A5 1.87793 -0.00001 -0.00073 0.00243 0.00240 1.88033 A6 1.87960 -0.00001 -0.00051 0.04155 0.04084 1.92044 A7 2.10985 0.00003 0.00036 0.01536 0.01576 2.12561 A8 2.10873 -0.00003 -0.00035 -0.01431 -0.01462 2.09410 A9 2.06445 0.00000 0.00002 -0.00094 -0.00103 2.06342 A10 2.10593 0.00000 0.00003 -0.00948 -0.00950 2.09643 A11 2.08398 0.00000 0.00008 0.00089 0.00097 2.08494 A12 2.09328 0.00000 -0.00011 0.00857 0.00846 2.10174 A13 2.12026 0.00000 -0.00006 0.01554 0.01524 2.13551 A14 2.05880 0.00000 0.00022 -0.02044 -0.02050 2.03830 A15 2.10411 0.00000 -0.00015 0.00470 0.00425 2.10836 A16 2.04987 0.00000 0.00017 -0.01876 -0.01853 2.03133 A17 2.14359 0.00000 0.00023 -0.04560 -0.04539 2.09819 A18 2.08973 0.00000 -0.00040 0.06436 0.06393 2.15366 A19 2.11605 0.00001 -0.00011 0.00411 0.00394 2.11999 A20 2.07441 0.00000 0.00009 -0.00920 -0.00915 2.06526 A21 2.09272 0.00000 0.00002 0.00504 0.00502 2.09774 A22 2.10979 0.00000 -0.00005 0.00968 0.00953 2.11932 A23 2.08123 0.00000 -0.00008 -0.00447 -0.00452 2.07671 A24 2.09216 0.00000 0.00012 -0.00523 -0.00508 2.08708 A25 2.06607 -0.00001 0.00045 -0.04033 -0.04055 2.02551 A26 2.16601 0.00000 0.00011 -0.05065 -0.05118 2.11483 A27 2.05110 0.00000 -0.00056 0.09090 0.08949 2.14059 A28 1.95467 0.00001 -0.00067 0.05137 0.05070 2.00536 A29 1.99759 0.00000 0.00073 -0.10701 -0.10628 1.89131 D1 -2.59024 -0.00001 0.03330 0.03768 0.06967 -2.52057 D2 0.57046 0.00001 0.03148 0.03084 0.06105 0.63151 D3 -0.47859 0.00002 0.03422 -0.02605 0.00908 -0.46951 D4 2.68210 0.00003 0.03239 -0.03289 0.00046 2.68257 D5 1.60883 0.00001 0.03389 0.03936 0.07357 1.68240 D6 -1.51365 0.00002 0.03206 0.03251 0.06495 -1.44870 D7 -3.11754 0.00002 -0.00162 -0.02379 -0.02544 3.14020 D8 0.02655 0.00003 -0.00186 -0.01263 -0.01461 0.01195 D9 0.00542 0.00000 0.00016 -0.01727 -0.01712 -0.01170 D10 -3.13367 0.00001 -0.00008 -0.00611 -0.00629 -3.13996 D11 3.11784 -0.00002 0.00102 0.03675 0.03772 -3.12763 D12 -0.02616 -0.00002 0.00143 0.02557 0.02699 0.00083 D13 -0.00513 -0.00001 -0.00077 0.02990 0.02922 0.02408 D14 3.13405 -0.00001 -0.00035 0.01872 0.01849 -3.13065 D15 -0.00201 0.00000 0.00054 -0.01103 -0.01050 -0.01251 D16 -3.13856 0.00001 -0.00171 0.03462 0.03263 -3.10593 D17 3.13707 -0.00001 0.00078 -0.02226 -0.02146 3.11561 D18 0.00052 0.00000 -0.00147 0.02339 0.02168 0.02220 D19 -0.00177 0.00000 -0.00061 0.02616 0.02553 0.02376 D20 -3.14019 0.00001 -0.00087 0.02409 0.02336 -3.11683 D21 3.13465 -0.00001 0.00169 -0.02074 -0.01937 3.11528 D22 -0.00377 0.00000 0.00143 -0.02280 -0.02154 -0.02531 D23 0.00207 0.00000 0.00000 -0.01338 -0.01335 -0.01128 D24 -3.13634 0.00000 -0.00066 0.00550 0.00485 -3.13149 D25 3.14058 -0.00001 0.00025 -0.01158 -0.01131 3.12927 D26 0.00218 0.00000 -0.00041 0.00729 0.00689 0.00907 D27 3.12694 0.00000 0.00459 0.05895 0.06209 -3.09415 D28 -0.01592 0.00000 0.00855 -0.01681 -0.00686 -0.02278 D29 -0.01140 0.00000 0.00432 0.05699 0.05992 0.04852 D30 3.12892 0.00001 0.00828 -0.01877 -0.00904 3.11988 D31 0.00141 0.00001 0.00070 -0.01472 -0.01386 -0.01245 D32 -3.13776 0.00001 0.00028 -0.00347 -0.00307 -3.14083 D33 3.13979 0.00000 0.00136 -0.03381 -0.03242 3.10736 D34 0.00062 0.00000 0.00094 -0.02257 -0.02163 -0.02102 D35 3.13902 0.00000 0.00095 0.00953 0.00896 -3.13521 D36 -0.00139 0.00000 -0.00274 0.08036 0.07914 0.07775 D37 -0.00504 0.00000 0.00097 -0.02535 -0.02321 -0.02824 D38 3.13530 0.00000 0.00489 -0.10060 -0.09689 3.03841 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.371959 0.001800 NO RMS Displacement 0.068625 0.001200 NO Predicted change in Energy=-6.154687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041410 0.040741 -0.035945 2 6 0 0.006030 -0.017717 1.446530 3 6 0 1.201799 -0.204409 2.135453 4 6 0 1.206264 -0.252170 3.527755 5 6 0 0.028414 -0.102098 4.293161 6 6 0 -1.158952 0.069401 3.578003 7 6 0 -1.170611 0.103410 2.187356 8 1 0 -2.106639 0.238362 1.664995 9 1 0 -2.074676 0.196318 4.130600 10 5 0 0.096850 -0.131596 5.878685 11 8 0 -1.072748 -0.038510 6.518511 12 1 0 -1.011377 -0.052544 7.480598 13 8 0 1.327711 -0.335218 6.557790 14 1 0 2.036275 -0.466708 5.884179 15 1 0 2.173245 -0.365696 4.010864 16 1 0 2.124510 -0.299058 1.582010 17 1 0 -0.780289 0.739386 -0.303733 18 1 0 0.955057 0.407060 -0.427746 19 1 0 -0.294908 -0.894642 -0.494437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484386 0.000000 3 C 2.514088 1.392599 0.000000 4 C 3.787142 2.413924 1.393128 0.000000 5 C 4.332024 2.847969 2.458252 1.412692 0.000000 6 C 3.782902 2.430628 2.780120 2.387505 1.396675 7 C 2.494412 1.395700 2.392859 2.751843 2.431935 8 H 2.682801 2.139316 3.370925 3.832208 3.403177 9 H 4.638801 3.402849 3.857004 3.365878 2.130368 10 B 5.918755 4.434548 3.903588 2.602347 1.587275 11 O 6.635574 5.185479 4.940879 3.766188 2.483704 12 H 7.579443 6.119339 5.787209 4.536822 3.353115 13 O 6.744864 5.288916 4.426063 3.033606 2.621272 14 H 6.294613 4.900634 3.849428 2.507525 2.587622 15 H 4.631043 3.375459 2.118228 1.086893 2.179329 16 H 2.724785 2.141370 1.080118 2.152045 3.432601 17 H 1.051550 2.062747 3.281623 4.428304 4.742734 18 H 1.131655 2.143361 2.646651 4.017919 4.837858 19 H 1.072109 2.151027 3.103687 4.341004 4.863513 6 7 8 9 10 6 C 0.000000 7 C 1.391112 0.000000 8 H 2.141555 1.080380 0.000000 9 H 1.077043 2.145266 2.466171 0.000000 10 B 2.628798 3.909936 4.769425 2.806930 0.000000 11 O 2.943750 4.334585 4.970131 2.600216 1.336415 12 H 3.907288 5.297933 5.924986 3.523496 1.949498 13 O 3.902095 5.053188 6.005264 4.213078 1.420445 14 H 3.976850 4.927033 5.955029 4.518248 1.968171 15 H 3.388247 3.837527 4.917865 4.286611 2.802672 16 H 3.860165 3.374351 4.265950 4.936991 4.754036 17 H 3.957290 2.600450 2.426133 4.651202 6.304782 18 H 4.541924 3.383699 3.712412 5.477428 6.387310 19 H 4.273257 2.992487 3.037962 5.074322 6.430583 11 12 13 14 15 11 O 0.000000 12 H 0.964145 0.000000 13 O 2.419046 2.530377 0.000000 14 H 3.201837 3.465295 0.986461 0.000000 15 H 4.114829 4.720056 2.683782 1.881029 0.000000 16 H 5.887223 6.684901 5.039304 4.306338 2.430257 17 H 6.872676 7.827922 7.258026 6.904922 5.344186 18 H 7.249897 8.162107 7.034740 6.463196 4.667161 19 H 7.107703 8.051314 7.258083 6.804726 5.164234 16 17 18 19 16 H 0.000000 17 H 3.615557 0.000000 18 H 2.430091 1.771226 0.000000 19 H 3.243445 1.715229 1.805904 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.655099 0.007010 -0.005822 2 6 0 2.170744 0.013112 0.001696 3 6 0 1.442055 1.199802 0.012173 4 6 0 0.049375 1.164881 0.017318 5 6 0 -0.676590 -0.046843 -0.002643 6 6 0 0.077554 -1.222407 0.001642 7 6 0 1.468322 -1.192912 0.011004 8 1 0 2.021449 -2.120957 0.013387 9 1 0 -0.444074 -2.164389 -0.022761 10 5 0 -2.263511 -0.026993 -0.029614 11 8 0 -2.866183 -1.219157 0.009600 12 1 0 -3.829554 -1.187934 -0.013152 13 8 0 -2.983967 1.196966 -0.006581 14 1 0 -2.335686 1.938133 0.052648 15 1 0 -0.464698 2.122151 -0.009114 16 1 0 1.965421 2.144614 0.003717 17 1 0 3.967350 -0.805953 -0.595184 18 1 0 4.030473 0.960748 -0.485531 19 1 0 4.088725 -0.109771 0.967701 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5569250 0.7410915 0.6156403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.9406647350 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.13D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000602 -0.000364 -0.000701 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001429 -0.000377 -0.000718 Ang= -0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.536847935 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040354549 0.009609426 -0.002399019 2 6 -0.002014039 -0.007019712 0.013791227 3 6 -0.005881161 0.000441861 0.008509790 4 6 -0.006364577 0.004266194 -0.000774715 5 6 0.019527654 -0.001843595 -0.003996360 6 6 0.004161770 0.000113990 -0.000918387 7 6 0.003723638 -0.000018586 0.005769811 8 1 -0.002670948 0.000870608 -0.001181625 9 1 -0.005012656 -0.000118815 0.001538859 10 5 0.034962341 -0.011959267 -0.011772059 11 8 -0.009262352 0.004366901 0.017369340 12 1 0.000876211 -0.000857188 -0.001811954 13 8 -0.018146707 0.003691783 -0.031344582 14 1 -0.015959318 0.003723410 0.020600754 15 1 -0.000515192 -0.000943579 -0.000256738 16 1 0.002657319 -0.000350793 -0.000779527 17 1 -0.018677497 0.018994945 -0.012561100 18 1 -0.021766961 -0.010153678 0.004301113 19 1 0.000007928 -0.012813904 -0.004084827 ------------------------------------------------------------------- Cartesian Forces: Max 0.040354549 RMS 0.012013053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035753668 RMS 0.007829825 Search for a local minimum. Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 32 31 33 35 36 38 39 37 ITU= 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 1 ITU= -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99026. Iteration 1 RMS(Cart)= 0.06647339 RMS(Int)= 0.00462356 Iteration 2 RMS(Cart)= 0.00483513 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 0.01495 0.03808 0.00000 0.03808 2.84317 R2 1.98714 0.02894 0.07347 0.00000 0.07347 2.06061 R3 2.13852 -0.02394 -0.07868 0.00000 -0.07868 2.05984 R4 2.02599 0.01293 0.03857 0.00000 0.03857 2.06456 R5 2.63163 0.00049 -0.00051 0.00000 -0.00051 2.63112 R6 2.63749 -0.00231 -0.00329 0.00000 -0.00329 2.63420 R7 2.63263 -0.00608 -0.01090 0.00000 -0.01090 2.62173 R8 2.04113 0.00270 0.00793 0.00000 0.00793 2.04906 R9 2.66960 -0.01122 -0.03219 0.00000 -0.03219 2.63741 R10 2.05393 -0.00047 -0.00090 0.00000 -0.00090 2.05303 R11 2.63933 -0.00117 0.00248 0.00000 0.00248 2.64182 R12 2.99951 -0.00726 -0.04409 0.00000 -0.04409 2.95543 R13 2.62882 -0.00528 -0.00998 0.00000 -0.00998 2.61884 R14 2.03532 0.00504 0.01246 0.00000 0.01246 2.04777 R15 2.04162 0.00299 0.00794 0.00000 0.00794 2.04957 R16 2.52546 0.01503 0.04838 0.00000 0.04838 2.57384 R17 2.68425 -0.03575 -0.09963 0.00000 -0.09963 2.58462 R18 1.82197 -0.00174 -0.00366 0.00000 -0.00366 1.81831 R19 1.86414 -0.02603 -0.05149 0.00000 -0.05149 1.81265 A1 1.87859 0.00853 0.06126 0.00000 0.06127 1.93986 A2 1.90750 0.00516 0.03446 0.00000 0.03447 1.94197 A3 1.98264 -0.00569 -0.05278 0.00000 -0.05279 1.92986 A4 1.89176 -0.00382 0.00168 0.00000 0.00170 1.89346 A5 1.88033 -0.00064 -0.00334 0.00000 -0.00335 1.87699 A6 1.92044 -0.00340 -0.04112 0.00000 -0.04112 1.87932 A7 2.12561 -0.00072 -0.01513 0.00000 -0.01513 2.11048 A8 2.09410 0.00254 0.01402 0.00000 0.01402 2.10812 A9 2.06342 -0.00181 0.00104 0.00000 0.00105 2.06447 A10 2.09643 0.00255 0.00945 0.00000 0.00945 2.10587 A11 2.08494 -0.00055 -0.00085 0.00000 -0.00085 2.08409 A12 2.10174 -0.00199 -0.00852 0.00000 -0.00852 2.09322 A13 2.13551 -0.00205 -0.01518 0.00000 -0.01517 2.12033 A14 2.03830 0.00101 0.02059 0.00000 0.02059 2.05889 A15 2.10836 0.00108 -0.00440 0.00000 -0.00440 2.10396 A16 2.03133 0.00291 0.01858 0.00000 0.01858 2.04991 A17 2.09819 0.00943 0.04526 0.00000 0.04526 2.14345 A18 2.15366 -0.01235 -0.06384 0.00000 -0.06384 2.08982 A19 2.11999 0.00010 -0.00404 0.00000 -0.00404 2.11595 A20 2.06526 0.00117 0.00918 0.00000 0.00918 2.07445 A21 2.09774 -0.00127 -0.00495 0.00000 -0.00495 2.09279 A22 2.11932 -0.00168 -0.00950 0.00000 -0.00950 2.10982 A23 2.07671 0.00113 0.00437 0.00000 0.00437 2.08109 A24 2.08708 0.00055 0.00520 0.00000 0.00520 2.09228 A25 2.02551 0.00836 0.04075 0.00000 0.04076 2.06627 A26 2.11483 0.00906 0.05084 0.00000 0.05084 2.16567 A27 2.14059 -0.01723 -0.08936 0.00000 -0.08935 2.05124 A28 2.00536 -0.00193 -0.05109 0.00000 -0.05109 1.95428 A29 1.89131 0.00724 0.10621 0.00000 0.10621 1.99752 D1 -2.52057 -0.00041 -0.02502 0.00000 -0.02500 -2.54557 D2 0.63151 -0.00053 -0.01890 0.00000 -0.01889 0.61263 D3 -0.46951 0.00261 0.03620 0.00000 0.03619 -0.43333 D4 2.68257 0.00249 0.04231 0.00000 0.04231 2.72487 D5 1.68240 -0.00194 -0.02811 0.00000 -0.02811 1.65429 D6 -1.44870 -0.00206 -0.02199 0.00000 -0.02199 -1.47069 D7 3.14020 0.00016 0.02306 0.00000 0.02306 -3.11993 D8 0.01195 -0.00002 0.01201 0.00000 0.01201 0.02396 D9 -0.01170 0.00030 0.01717 0.00000 0.01717 0.00547 D10 -3.13996 0.00012 0.00612 0.00000 0.00612 -3.13384 D11 -3.12763 -0.00057 -0.03601 0.00000 -0.03601 3.11955 D12 0.00083 -0.00021 -0.02484 0.00000 -0.02484 -0.02401 D13 0.02408 -0.00069 -0.02994 0.00000 -0.02995 -0.00586 D14 -3.13065 -0.00033 -0.01877 0.00000 -0.01878 3.13376 D15 -0.01251 0.00042 0.01111 0.00000 0.01111 -0.00140 D16 -3.10593 -0.00063 -0.03457 0.00000 -0.03457 -3.14049 D17 3.11561 0.00062 0.02227 0.00000 0.02227 3.13789 D18 0.02220 -0.00043 -0.02341 0.00000 -0.02340 -0.00120 D19 0.02376 -0.00075 -0.02609 0.00000 -0.02609 -0.00233 D20 -3.11683 -0.00074 -0.02428 0.00000 -0.02428 -3.14111 D21 3.11528 0.00034 0.02141 0.00000 0.02141 3.13669 D22 -0.02531 0.00035 0.02322 0.00000 0.02322 -0.00209 D23 -0.01128 0.00038 0.01322 0.00000 0.01322 0.00194 D24 -3.13149 -0.00011 -0.00567 0.00000 -0.00567 -3.13716 D25 3.12927 0.00038 0.01154 0.00000 0.01154 3.14081 D26 0.00907 -0.00011 -0.00736 0.00000 -0.00736 0.00171 D27 -3.09415 -0.00149 -0.05543 0.00000 -0.05542 3.13362 D28 -0.02278 0.00077 0.01809 0.00000 0.01807 -0.00471 D29 0.04852 -0.00148 -0.05363 0.00000 -0.05362 -0.00510 D30 3.11988 0.00077 0.01989 0.00000 0.01987 3.13976 D31 -0.01245 0.00027 0.01464 0.00000 0.01464 0.00219 D32 -3.14083 -0.00009 0.00341 0.00000 0.00341 -3.13742 D33 3.10736 0.00080 0.03391 0.00000 0.03390 3.14127 D34 -0.02102 0.00044 0.02267 0.00000 0.02267 0.00165 D35 -3.13521 0.00108 -0.00761 0.00000 -0.00760 3.14038 D36 0.07775 -0.00240 -0.08199 0.00000 -0.08201 -0.00426 D37 -0.02824 -0.00117 0.02426 0.00000 0.02424 -0.00400 D38 3.03841 0.00238 0.10240 0.00000 0.10242 3.14083 Item Value Threshold Converged? Maximum Force 0.035754 0.000450 NO RMS Force 0.007830 0.000300 NO Maximum Displacement 0.373104 0.001800 NO RMS Displacement 0.066415 0.001200 NO Predicted change in Energy=-1.136568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052192 0.047454 -0.052888 2 6 0 -0.000275 0.009770 1.450282 3 6 0 1.206450 -0.173825 2.120124 4 6 0 1.244523 -0.233300 3.505686 5 6 0 0.084986 -0.110701 4.272698 6 6 0 -1.121258 0.077885 3.591681 7 6 0 -1.163359 0.138292 2.207807 8 1 0 -2.110914 0.289235 1.702160 9 1 0 -2.035104 0.180037 4.165018 10 5 0 0.092142 -0.172430 5.835409 11 8 0 -1.091621 -0.032803 6.494425 12 1 0 -0.980893 -0.086439 7.448734 13 8 0 1.218051 -0.355185 6.590120 14 1 0 2.025953 -0.449027 6.081617 15 1 0 2.209801 -0.376797 3.983130 16 1 0 2.123338 -0.268649 1.549104 17 1 0 -0.819023 0.739248 -0.402782 18 1 0 0.906010 0.351749 -0.474076 19 1 0 -0.292073 -0.940206 -0.453619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504539 0.000000 3 C 2.520938 1.392330 0.000000 4 C 3.797861 2.415221 1.387360 0.000000 5 C 4.330650 2.826272 2.428012 1.395660 0.000000 6 C 3.798251 2.418022 2.765332 2.387708 1.397989 7 C 2.520653 1.393961 2.391882 2.760519 2.425724 8 H 2.716061 2.143907 3.375503 3.845089 3.404349 9 H 4.662644 3.396956 3.848958 3.370685 2.142639 10 B 5.894169 4.389883 3.878792 2.599864 1.563946 11 O 6.629794 5.161029 4.943230 3.798727 2.515262 12 H 7.560076 6.078839 5.760745 4.530085 3.350207 13 O 6.775337 5.294851 4.473688 3.086955 2.591149 14 H 6.495948 5.075959 4.054719 2.700480 2.674698 15 H 4.646079 3.383665 2.125724 1.086419 2.160902 16 H 2.720153 2.144066 1.084315 2.145175 3.405553 17 H 1.090429 2.153214 3.361741 4.525505 4.837330 18 H 1.090021 2.154404 2.663901 4.036753 4.839401 19 H 1.092521 2.147659 3.075234 4.305455 4.813349 6 7 8 9 10 6 C 0.000000 7 C 1.385831 0.000000 8 H 2.143450 1.084584 0.000000 9 H 1.083635 2.142978 2.466443 0.000000 10 B 2.563067 3.851275 4.706414 2.727565 0.000000 11 O 2.905005 4.290630 4.910038 2.522221 1.362018 12 H 3.863103 5.248915 5.868662 3.459069 1.939489 13 O 3.827604 5.011915 5.948902 4.092749 1.367720 14 H 4.047512 5.052035 6.069460 4.534452 1.968946 15 H 3.384660 3.846466 4.931024 4.285133 2.820848 16 H 3.849624 3.376666 4.273587 4.933251 4.744198 17 H 4.060108 2.700906 2.510433 4.759870 6.369961 18 H 4.551395 3.394164 3.720449 5.495528 6.383317 19 H 4.253059 3.000915 3.076863 5.062105 6.347359 11 12 13 14 15 11 O 0.000000 12 H 0.962207 0.000000 13 O 2.334025 2.375878 0.000000 14 H 3.172211 3.322890 0.959212 0.000000 15 H 4.162250 4.719666 2.789343 2.107763 0.000000 16 H 5.903201 6.668963 5.122389 4.537146 2.437960 17 H 6.945634 7.896471 7.365333 7.180064 5.445692 18 H 7.259367 8.156183 7.106334 6.698703 4.700780 19 H 7.052515 7.978131 7.227516 6.951533 5.124602 16 17 18 19 16 H 0.000000 17 H 3.671949 0.000000 18 H 2.441319 1.769457 0.000000 19 H 3.208754 1.760917 1.762093 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668042 -0.022091 0.014435 2 6 0 2.163767 -0.005756 -0.008526 3 6 0 1.461267 1.196354 -0.011293 4 6 0 0.073941 1.204995 -0.006651 5 6 0 -0.662383 0.019390 -0.000771 6 6 0 0.051465 -1.182604 -0.002614 7 6 0 1.437227 -1.195405 -0.007703 8 1 0 1.968802 -2.140774 -0.012965 9 1 0 -0.497503 -2.116895 -0.002351 10 5 0 -2.226098 -0.007030 0.003935 11 8 0 -2.853347 -1.216012 0.000013 12 1 0 -3.811196 -1.124652 0.004499 13 8 0 -3.011596 1.112629 0.008094 14 1 0 -2.524776 1.939117 0.011418 15 1 0 -0.429554 2.167692 -0.010123 16 1 0 2.008137 2.132627 -0.019302 17 1 0 4.061039 -0.864141 -0.556126 18 1 0 4.079789 0.898289 -0.399704 19 1 0 4.035333 -0.118347 1.038854 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6448574 0.7397110 0.6172721 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1595570180 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000003 -0.000009 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000598 0.000361 0.000692 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546232556 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019420 -0.000049980 -0.000014027 2 6 0.000176341 0.000232412 0.000023459 3 6 -0.000096196 -0.000000955 0.000040154 4 6 -0.000048729 -0.000167512 -0.000013267 5 6 -0.000083695 -0.000075749 -0.000009685 6 6 0.000096550 -0.000101673 -0.000160553 7 6 0.000030729 -0.000073159 0.000101644 8 1 -0.000045887 0.000022204 -0.000012617 9 1 -0.000041569 0.000042607 0.000032280 10 5 0.000340079 0.000401706 -0.000002279 11 8 -0.000052843 -0.000179335 0.000093482 12 1 -0.000031111 0.000038828 -0.000025287 13 8 -0.000021119 -0.000130308 -0.000194913 14 1 -0.000199034 0.000012221 0.000120098 15 1 0.000031723 0.000049204 -0.000019228 16 1 0.000018678 0.000026368 -0.000009359 17 1 0.000040293 0.000030694 0.000039697 18 1 -0.000007490 0.000073056 0.000039144 19 1 -0.000087298 -0.000150629 -0.000028744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401706 RMS 0.000110265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232572 RMS 0.000059262 Search for a local minimum. Step number 40 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 29 30 32 31 33 35 36 38 39 37 40 ITU= 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 0 ITU= 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00069 0.00717 0.00981 0.01023 Eigenvalues --- 0.01298 0.01851 0.01913 0.02248 0.02748 Eigenvalues --- 0.02830 0.02863 0.03099 0.03778 0.06042 Eigenvalues --- 0.06614 0.09644 0.12373 0.14694 0.14996 Eigenvalues --- 0.15461 0.15942 0.16006 0.16048 0.16160 Eigenvalues --- 0.20029 0.21545 0.22095 0.22320 0.23224 Eigenvalues --- 0.24276 0.24662 0.28651 0.30685 0.31389 Eigenvalues --- 0.32134 0.33036 0.33226 0.33312 0.33393 Eigenvalues --- 0.34080 0.37173 0.40127 0.49990 0.51113 Eigenvalues --- 0.52589 0.54838 0.56794 0.59717 0.59925 Eigenvalues --- 0.62549 RFO step: Lambda=-8.03349712D-06 EMin= 1.13064181D-04 Quartic linear search produced a step of -0.00709. Iteration 1 RMS(Cart)= 0.02733857 RMS(Int)= 0.00082443 Iteration 2 RMS(Cart)= 0.00085503 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84317 -0.00004 0.00000 -0.00053 -0.00053 2.84264 R2 2.06061 -0.00002 0.00001 -0.00004 -0.00003 2.06058 R3 2.05984 0.00000 -0.00001 0.00020 0.00019 2.06003 R4 2.06456 0.00017 0.00000 0.00031 0.00031 2.06488 R5 2.63112 -0.00007 0.00000 -0.00144 -0.00144 2.62969 R6 2.63420 -0.00003 0.00000 0.00101 0.00101 2.63521 R7 2.62173 -0.00003 0.00000 0.00095 0.00095 2.62268 R8 2.04906 0.00002 0.00000 0.00006 0.00006 2.04912 R9 2.63741 0.00000 0.00000 -0.00080 -0.00080 2.63662 R10 2.05303 0.00001 0.00000 0.00012 0.00012 2.05315 R11 2.64182 -0.00006 0.00000 0.00079 0.00079 2.64261 R12 2.95543 -0.00001 0.00000 -0.00007 -0.00007 2.95536 R13 2.61884 -0.00014 0.00000 -0.00144 -0.00144 2.61740 R14 2.04777 0.00006 0.00000 0.00020 0.00020 2.04797 R15 2.04957 0.00005 0.00000 0.00026 0.00026 2.04983 R16 2.57384 0.00009 0.00000 0.00033 0.00034 2.57418 R17 2.58462 -0.00021 -0.00001 0.00013 0.00012 2.58474 R18 1.81831 -0.00003 0.00000 -0.00010 -0.00010 1.81821 R19 1.81265 -0.00023 0.00000 -0.00024 -0.00025 1.81240 A1 1.93986 -0.00005 0.00000 -0.00087 -0.00087 1.93899 A2 1.94197 -0.00004 0.00000 0.00066 0.00067 1.94264 A3 1.92986 -0.00001 0.00000 -0.00068 -0.00069 1.92917 A4 1.89346 0.00000 0.00000 0.00012 0.00012 1.89358 A5 1.87699 0.00003 0.00000 -0.00048 -0.00048 1.87651 A6 1.87932 0.00008 0.00000 0.00130 0.00129 1.88062 A7 2.11048 0.00010 0.00000 0.00243 0.00242 2.11291 A8 2.10812 -0.00010 0.00000 -0.00259 -0.00259 2.10553 A9 2.06447 0.00000 0.00000 0.00012 0.00012 2.06459 A10 2.10587 0.00000 0.00000 -0.00016 -0.00016 2.10571 A11 2.08409 0.00000 0.00000 0.00038 0.00038 2.08447 A12 2.09322 0.00000 0.00000 -0.00022 -0.00022 2.09300 A13 2.12033 -0.00002 0.00000 0.00007 0.00007 2.12040 A14 2.05889 -0.00002 0.00000 -0.00064 -0.00064 2.05825 A15 2.10396 0.00004 0.00000 0.00057 0.00057 2.10453 A16 2.04991 -0.00001 0.00000 -0.00007 -0.00007 2.04984 A17 2.14345 0.00004 0.00000 0.00017 0.00017 2.14362 A18 2.08982 -0.00002 0.00000 -0.00010 -0.00010 2.08971 A19 2.11595 0.00003 0.00000 -0.00003 -0.00003 2.11591 A20 2.07445 -0.00002 0.00000 -0.00043 -0.00043 2.07401 A21 2.09279 -0.00001 0.00000 0.00047 0.00047 2.09326 A22 2.10982 0.00000 0.00000 0.00008 0.00008 2.10990 A23 2.08109 0.00001 0.00000 -0.00041 -0.00041 2.08068 A24 2.09228 -0.00001 0.00000 0.00033 0.00033 2.09260 A25 2.06627 -0.00003 0.00000 -0.00068 -0.00068 2.06558 A26 2.16567 0.00008 0.00000 0.00073 0.00072 2.16640 A27 2.05124 -0.00005 -0.00001 -0.00003 -0.00004 2.05120 A28 1.95428 0.00006 0.00000 0.00005 0.00005 1.95433 A29 1.99752 -0.00001 0.00001 0.00037 0.00038 1.99790 D1 -2.54557 0.00001 0.00000 0.07753 0.07753 -2.46804 D2 0.61263 0.00005 0.00000 0.08048 0.08048 0.69311 D3 -0.43333 -0.00006 0.00000 0.07753 0.07754 -0.35579 D4 2.72487 -0.00002 0.00000 0.08048 0.08049 2.80536 D5 1.65429 0.00001 0.00000 0.07914 0.07914 1.73343 D6 -1.47069 0.00005 0.00000 0.08209 0.08209 -1.38860 D7 -3.11993 0.00003 0.00000 0.00317 0.00318 -3.11674 D8 0.02396 0.00004 0.00000 0.00357 0.00357 0.02753 D9 0.00547 -0.00001 0.00000 0.00027 0.00027 0.00574 D10 -3.13384 0.00000 0.00000 0.00067 0.00067 -3.13317 D11 3.11955 -0.00002 0.00000 -0.00267 -0.00267 3.11688 D12 -0.02401 -0.00004 0.00000 -0.00301 -0.00300 -0.02701 D13 -0.00586 0.00002 0.00000 0.00018 0.00018 -0.00568 D14 3.13376 0.00000 0.00000 -0.00015 -0.00016 3.13361 D15 -0.00140 -0.00002 0.00000 -0.00025 -0.00025 -0.00165 D16 -3.14049 0.00004 0.00000 0.00160 0.00160 -3.13889 D17 3.13789 -0.00003 0.00000 -0.00065 -0.00065 3.13724 D18 -0.00120 0.00003 0.00000 0.00121 0.00120 0.00000 D19 -0.00233 0.00004 0.00000 -0.00021 -0.00022 -0.00255 D20 -3.14111 0.00005 0.00000 0.00128 0.00128 -3.13983 D21 3.13669 -0.00002 0.00000 -0.00212 -0.00212 3.13458 D22 -0.00209 -0.00001 0.00000 -0.00062 -0.00062 -0.00271 D23 0.00194 -0.00003 0.00000 0.00067 0.00067 0.00261 D24 -3.13716 0.00001 0.00000 0.00129 0.00129 -3.13588 D25 3.14081 -0.00004 0.00000 -0.00078 -0.00078 3.14003 D26 0.00171 0.00000 0.00000 -0.00016 -0.00016 0.00155 D27 3.13362 0.00007 0.00000 -0.01549 -0.01549 3.11813 D28 -0.00471 -0.00008 0.00000 -0.02232 -0.02232 -0.02703 D29 -0.00510 0.00009 0.00000 -0.01396 -0.01396 -0.01906 D30 3.13976 -0.00007 0.00000 -0.02080 -0.02079 3.11896 D31 0.00219 0.00000 0.00000 -0.00067 -0.00067 0.00153 D32 -3.13742 0.00002 0.00000 -0.00033 -0.00033 -3.13775 D33 3.14127 -0.00004 0.00000 -0.00129 -0.00129 3.13998 D34 0.00165 -0.00002 0.00000 -0.00095 -0.00095 0.00070 D35 3.14038 -0.00004 0.00000 -0.00556 -0.00556 3.13482 D36 -0.00426 0.00010 -0.00001 0.00083 0.00082 -0.00344 D37 -0.00400 0.00007 0.00000 0.00745 0.00746 0.00345 D38 3.14083 -0.00009 0.00001 0.00067 0.00068 3.14151 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.134162 0.001800 NO RMS Displacement 0.027338 0.001200 NO Predicted change in Energy=-4.173592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053344 0.045781 -0.052583 2 6 0 0.002074 0.011344 1.450260 3 6 0 1.209617 -0.159325 2.120468 4 6 0 1.247173 -0.219230 3.506527 5 6 0 0.086144 -0.109554 4.272471 6 6 0 -1.121801 0.066824 3.590342 7 6 0 -1.163371 0.127024 2.207206 8 1 0 -2.112006 0.268032 1.700421 9 1 0 -2.036865 0.160025 4.163458 10 5 0 0.092686 -0.170438 5.835181 11 8 0 -1.091250 -0.025515 6.493113 12 1 0 -0.982378 -0.083875 7.447303 13 8 0 1.216069 -0.364967 6.590825 14 1 0 2.024271 -0.461571 6.083564 15 1 0 2.214100 -0.350919 3.984181 16 1 0 2.128170 -0.243406 1.550381 17 1 0 -0.773053 0.786720 -0.401907 18 1 0 0.921378 0.282380 -0.479555 19 1 0 -0.363068 -0.925017 -0.447028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504259 0.000000 3 C 2.521764 1.391570 0.000000 4 C 3.798531 2.414885 1.387861 0.000000 5 C 4.330090 2.826050 2.428124 1.395237 0.000000 6 C 3.796439 2.417876 2.765354 2.387654 1.398407 7 C 2.519010 1.394494 2.391776 2.760226 2.425403 8 H 2.713025 2.144249 3.375241 3.844935 3.404391 9 H 4.660731 3.397179 3.849083 3.370504 2.142831 10 B 5.893543 4.389623 3.879014 2.599587 1.563909 11 O 6.627856 5.160144 4.942865 3.798084 2.514870 12 H 7.558321 6.078054 5.760704 4.529784 3.349919 13 O 6.776061 5.295357 4.475088 3.087896 2.591666 14 H 6.498169 5.077444 4.057233 2.702542 2.675876 15 H 4.646950 3.383053 2.125822 1.086482 2.160917 16 H 2.722522 2.143643 1.084347 2.145518 3.405519 17 H 1.090412 2.152336 3.344901 4.513214 4.836459 18 H 1.090122 2.154707 2.652980 4.030707 4.840762 19 H 1.092687 2.147045 3.106712 4.326847 4.810451 6 7 8 9 10 6 C 0.000000 7 C 1.385069 0.000000 8 H 2.143080 1.084722 0.000000 9 H 1.083739 2.142663 2.466549 0.000000 10 B 2.563313 3.850762 4.706290 2.727425 0.000000 11 O 2.904400 4.289227 4.908972 2.521092 1.362197 12 H 3.862422 5.247462 5.867415 3.457610 1.939638 13 O 3.828182 5.011976 5.949187 4.092592 1.367783 14 H 4.048843 5.053085 6.070672 4.534977 1.969131 15 H 3.384945 3.846217 4.930908 4.285313 2.821201 16 H 3.849675 3.376815 4.273543 4.933401 4.744263 17 H 4.071600 2.719378 2.545901 4.778339 6.369217 18 H 4.559068 3.404262 3.735494 5.506700 6.384956 19 H 4.226083 2.965170 3.015573 5.023494 6.343756 11 12 13 14 15 11 O 0.000000 12 H 0.962153 0.000000 13 O 2.334202 2.376077 0.000000 14 H 3.172436 3.323008 0.959081 0.000000 15 H 4.162447 4.720382 2.791210 2.110850 0.000000 16 H 5.902774 6.668932 5.123746 4.539619 2.437688 17 H 6.949984 7.900117 7.360794 7.172489 5.427253 18 H 7.263853 8.160485 7.106065 6.696594 4.690110 19 H 7.035972 7.963136 7.234549 6.968702 5.158197 16 17 18 19 16 H 0.000000 17 H 3.645502 0.000000 18 H 2.419388 1.769601 0.000000 19 H 3.265043 1.760729 1.763142 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667569 -0.023343 0.017238 2 6 0 2.163675 -0.003875 -0.009586 3 6 0 1.461258 1.197365 -0.019601 4 6 0 0.073430 1.205470 -0.014705 5 6 0 -0.662263 0.020027 -0.001662 6 6 0 0.052295 -1.182023 0.003174 7 6 0 1.437302 -1.194224 -0.001602 8 1 0 1.969680 -2.139314 -0.001311 9 1 0 -0.496746 -2.116381 0.007851 10 5 0 -2.225931 -0.007179 0.001862 11 8 0 -2.851849 -1.216964 -0.013215 12 1 0 -3.809728 -1.126891 -0.003544 13 8 0 -3.012800 1.111396 0.023246 14 1 0 -2.527361 1.938490 0.033314 15 1 0 -0.429881 2.168281 -0.025539 16 1 0 2.007551 2.133937 -0.033871 17 1 0 4.061020 -0.822177 -0.612095 18 1 0 4.082151 0.924211 -0.327191 19 1 0 4.030563 -0.196107 1.033286 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6446170 0.7397889 0.6173486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1738504603 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000016 -0.000097 Ang= -0.16 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546229800 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171070 -0.000147764 -0.000138678 2 6 -0.000147942 -0.000114767 0.000033574 3 6 0.000124869 0.000000782 0.000144895 4 6 0.000057578 -0.000074677 -0.000034575 5 6 0.000073034 0.000174805 -0.000003836 6 6 0.000035078 0.000062643 0.000148572 7 6 0.000029920 -0.000001354 -0.000155605 8 1 -0.000016719 -0.000039342 0.000012648 9 1 -0.000001031 0.000009644 -0.000031324 10 5 0.000128015 -0.000230786 0.000070800 11 8 0.000080547 -0.000100253 0.000022168 12 1 -0.000019353 0.000055284 0.000035443 13 8 -0.000136192 0.000258410 -0.000159688 14 1 -0.000112570 -0.000116324 0.000006758 15 1 -0.000033065 0.000037692 0.000032558 16 1 -0.000038240 -0.000027076 0.000012466 17 1 -0.000001621 0.000116175 -0.000054780 18 1 -0.000139948 0.000141426 0.000087654 19 1 -0.000053430 -0.000004517 -0.000029052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258410 RMS 0.000098352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308561 RMS 0.000065441 Search for a local minimum. Step number 41 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 31 33 34 35 36 38 39 37 40 41 DE= 2.76D-06 DEPred=-4.17D-06 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.99D-01 DXMaxT set to 6.93D-02 ITU= -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 0 ITU= 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00016 0.00072 0.00847 0.01126 0.01396 Eigenvalues --- 0.01537 0.01833 0.02026 0.02311 0.02773 Eigenvalues --- 0.02829 0.02872 0.03170 0.03692 0.05695 Eigenvalues --- 0.06666 0.09720 0.12426 0.14269 0.15067 Eigenvalues --- 0.15571 0.15949 0.16001 0.16051 0.16234 Eigenvalues --- 0.20008 0.21529 0.22137 0.22750 0.23226 Eigenvalues --- 0.24147 0.24672 0.29103 0.30570 0.31363 Eigenvalues --- 0.32246 0.33069 0.33175 0.33320 0.33506 Eigenvalues --- 0.34075 0.36158 0.40268 0.47230 0.50064 Eigenvalues --- 0.51203 0.55366 0.56681 0.57900 0.59868 Eigenvalues --- 0.60839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-1.22738237D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41440 0.58560 Iteration 1 RMS(Cart)= 0.01319076 RMS(Int)= 0.00018695 Iteration 2 RMS(Cart)= 0.00019420 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84264 0.00014 0.00031 0.00027 0.00058 2.84322 R2 2.06058 0.00010 0.00002 0.00018 0.00019 2.06077 R3 2.06003 -0.00013 -0.00011 -0.00016 -0.00027 2.05976 R4 2.06488 0.00003 -0.00018 0.00032 0.00014 2.06502 R5 2.62969 0.00017 0.00084 0.00015 0.00099 2.63067 R6 2.63521 -0.00005 -0.00059 -0.00006 -0.00065 2.63456 R7 2.62268 -0.00003 -0.00055 -0.00003 -0.00058 2.62210 R8 2.04912 -0.00004 -0.00004 -0.00007 -0.00011 2.04901 R9 2.63662 -0.00003 0.00047 0.00002 0.00049 2.63711 R10 2.05315 -0.00002 -0.00007 0.00000 -0.00007 2.05308 R11 2.64261 0.00000 -0.00046 -0.00006 -0.00052 2.64208 R12 2.95536 -0.00002 0.00004 -0.00006 -0.00002 2.95534 R13 2.61740 0.00012 0.00084 0.00002 0.00086 2.61826 R14 2.04797 -0.00001 -0.00012 0.00002 -0.00009 2.04788 R15 2.04983 0.00000 -0.00015 0.00004 -0.00011 2.04972 R16 2.57418 -0.00003 -0.00020 0.00027 0.00007 2.57425 R17 2.58474 -0.00031 -0.00007 -0.00036 -0.00043 2.58430 R18 1.81821 0.00003 0.00006 -0.00002 0.00004 1.81824 R19 1.81240 -0.00009 0.00014 -0.00014 0.00001 1.81241 A1 1.93899 0.00000 0.00051 -0.00074 -0.00023 1.93876 A2 1.94264 -0.00007 -0.00039 -0.00051 -0.00090 1.94174 A3 1.92917 0.00008 0.00040 0.00083 0.00123 1.93040 A4 1.89358 -0.00008 -0.00007 -0.00086 -0.00093 1.89265 A5 1.87651 -0.00001 0.00028 0.00005 0.00033 1.87684 A6 1.88062 0.00008 -0.00076 0.00128 0.00052 1.88114 A7 2.11291 0.00003 -0.00142 0.00050 -0.00092 2.11199 A8 2.10553 0.00001 0.00152 -0.00038 0.00114 2.10667 A9 2.06459 -0.00004 -0.00007 -0.00010 -0.00017 2.06442 A10 2.10571 0.00003 0.00009 0.00010 0.00020 2.10591 A11 2.08447 -0.00002 -0.00022 -0.00009 -0.00031 2.08416 A12 2.09300 -0.00001 0.00013 -0.00002 0.00011 2.09311 A13 2.12040 -0.00001 -0.00004 -0.00006 -0.00010 2.12029 A14 2.05825 0.00005 0.00037 0.00008 0.00046 2.05871 A15 2.10453 -0.00004 -0.00033 -0.00002 -0.00036 2.10417 A16 2.04984 0.00002 0.00004 -0.00002 0.00002 2.04986 A17 2.14362 -0.00005 -0.00010 0.00004 -0.00006 2.14356 A18 2.08971 0.00003 0.00006 -0.00001 0.00005 2.08976 A19 2.11591 0.00001 0.00002 0.00009 0.00011 2.11602 A20 2.07401 0.00002 0.00025 0.00004 0.00029 2.07430 A21 2.09326 -0.00004 -0.00027 -0.00013 -0.00040 2.09286 A22 2.10990 -0.00001 -0.00004 0.00000 -0.00005 2.10985 A23 2.08068 0.00003 0.00024 0.00012 0.00036 2.08104 A24 2.09260 -0.00001 -0.00019 -0.00012 -0.00031 2.09229 A25 2.06558 0.00012 0.00040 -0.00015 0.00025 2.06583 A26 2.16640 -0.00007 -0.00042 0.00016 -0.00027 2.16613 A27 2.05120 -0.00004 0.00002 0.00000 0.00002 2.05122 A28 1.95433 0.00006 -0.00003 0.00044 0.00041 1.95474 A29 1.99790 -0.00007 -0.00022 0.00018 -0.00004 1.99786 D1 -2.46804 0.00008 -0.04540 0.01033 -0.03507 -2.50312 D2 0.69311 0.00002 -0.04713 0.00885 -0.03828 0.65482 D3 -0.35579 -0.00007 -0.04540 0.00838 -0.03702 -0.39282 D4 2.80536 -0.00013 -0.04713 0.00690 -0.04023 2.76512 D5 1.73343 0.00004 -0.04634 0.01020 -0.03614 1.69729 D6 -1.38860 -0.00002 -0.04807 0.00872 -0.03935 -1.42795 D7 -3.11674 -0.00008 -0.00186 -0.00190 -0.00377 -3.12051 D8 0.02753 -0.00007 -0.00209 -0.00148 -0.00357 0.02396 D9 0.00574 -0.00002 -0.00016 -0.00046 -0.00062 0.00512 D10 -3.13317 -0.00001 -0.00039 -0.00003 -0.00042 -3.13359 D11 3.11688 0.00010 0.00156 0.00221 0.00377 3.12065 D12 -0.02701 0.00007 0.00176 0.00170 0.00346 -0.02356 D13 -0.00568 0.00004 -0.00010 0.00076 0.00066 -0.00503 D14 3.13361 0.00001 0.00009 0.00025 0.00034 3.13395 D15 -0.00165 -0.00001 0.00015 -0.00023 -0.00008 -0.00174 D16 -3.13889 0.00002 -0.00094 0.00076 -0.00017 -3.13907 D17 3.13724 -0.00002 0.00038 -0.00066 -0.00028 3.13696 D18 0.00000 0.00001 -0.00071 0.00033 -0.00037 -0.00037 D19 -0.00255 0.00002 0.00013 0.00061 0.00074 -0.00181 D20 -3.13983 0.00001 -0.00075 0.00085 0.00010 -3.13974 D21 3.13458 -0.00001 0.00124 -0.00041 0.00083 3.13541 D22 -0.00271 -0.00002 0.00036 -0.00017 0.00019 -0.00252 D23 0.00261 -0.00001 -0.00039 -0.00031 -0.00070 0.00191 D24 -3.13588 -0.00001 -0.00075 -0.00006 -0.00081 -3.13669 D25 3.14003 0.00001 0.00046 -0.00054 -0.00008 3.13995 D26 0.00155 0.00001 0.00009 -0.00029 -0.00019 0.00135 D27 3.11813 0.00000 0.00907 -0.00024 0.00883 3.12696 D28 -0.02703 0.00006 0.01307 -0.00130 0.01178 -0.01525 D29 -0.01906 -0.00002 0.00818 0.00000 0.00818 -0.01088 D30 3.11896 0.00005 0.01218 -0.00105 0.01112 3.13009 D31 0.00153 -0.00002 0.00039 -0.00038 0.00001 0.00153 D32 -3.13775 0.00000 0.00019 0.00013 0.00033 -3.13742 D33 3.13998 -0.00002 0.00076 -0.00063 0.00013 3.14010 D34 0.00070 0.00000 0.00056 -0.00011 0.00044 0.00115 D35 3.13482 0.00008 0.00326 0.00070 0.00396 3.13878 D36 -0.00344 0.00002 -0.00048 0.00169 0.00121 -0.00223 D37 0.00345 -0.00014 -0.00437 -0.00184 -0.00621 -0.00275 D38 3.14151 -0.00008 -0.00040 -0.00289 -0.00328 3.13822 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.067330 0.001800 NO RMS Displacement 0.013191 0.001200 NO Predicted change in Energy=-4.046377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052825 0.047407 -0.052955 2 6 0 0.000856 0.008933 1.450161 3 6 0 1.208100 -0.168044 2.120357 4 6 0 1.246015 -0.227344 3.506124 5 6 0 0.085711 -0.110712 4.272613 6 6 0 -1.121396 0.071063 3.590984 7 6 0 -1.163384 0.130673 2.207379 8 1 0 -2.111646 0.276274 1.701322 9 1 0 -2.035910 0.168951 4.164105 10 5 0 0.092657 -0.170594 5.835349 11 8 0 -1.091537 -0.029193 6.493661 12 1 0 -0.982000 -0.083082 7.448057 13 8 0 1.217257 -0.357629 6.590661 14 1 0 2.025133 -0.454830 6.082990 15 1 0 2.212171 -0.364222 3.983796 16 1 0 2.125803 -0.257301 1.549794 17 1 0 -0.794868 0.766902 -0.400692 18 1 0 0.914542 0.318009 -0.476071 19 1 0 -0.330133 -0.930950 -0.453007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504566 0.000000 3 C 2.521832 1.392093 0.000000 4 C 3.798620 2.415209 1.387553 0.000000 5 C 4.330673 2.826261 2.428013 1.395498 0.000000 6 C 3.797459 2.417940 2.765225 2.387652 1.398130 7 C 2.519799 1.394151 2.391808 2.760456 2.425633 8 H 2.714519 2.144112 3.375459 3.845104 3.404360 9 H 4.661652 3.396986 3.848906 3.370611 2.142723 10 B 5.894133 4.389821 3.878838 2.599758 1.563898 11 O 6.628950 5.160588 4.943015 3.798525 2.515077 12 H 7.559469 6.078588 5.760916 4.530309 3.350256 13 O 6.776045 5.295162 4.474331 3.087421 2.591276 14 H 6.497690 5.076995 4.056137 2.701669 2.675302 15 H 4.647042 3.383558 2.125805 1.086445 2.160906 16 H 2.721777 2.143877 1.084291 2.145263 3.405467 17 H 1.090515 2.152521 3.352863 4.518511 4.835845 18 H 1.089978 2.154233 2.657793 4.033009 4.839500 19 H 1.092759 2.148251 3.093605 4.319030 4.814270 6 7 8 9 10 6 C 0.000000 7 C 1.385524 0.000000 8 H 2.143252 1.084663 0.000000 9 H 1.083691 2.142789 2.466284 0.000000 10 B 2.563103 3.851047 4.706253 2.727479 0.000000 11 O 2.904561 4.289864 4.909220 2.521494 1.362236 12 H 3.862668 5.248171 5.867725 3.458119 1.939942 13 O 3.827680 5.011891 5.948870 4.092500 1.367554 14 H 4.048124 5.052704 6.070129 4.534677 1.968904 15 H 3.384736 3.846420 4.931056 4.285204 2.821007 16 H 3.849491 3.376640 4.273598 4.933170 4.744173 17 H 4.065008 2.709728 2.528455 4.768134 6.368265 18 H 4.554883 3.399085 3.728350 5.500784 6.383435 19 H 4.240754 2.983121 3.045048 5.043529 6.348253 11 12 13 14 15 11 O 0.000000 12 H 0.962172 0.000000 13 O 2.334055 2.376392 0.000000 14 H 3.172295 3.323320 0.959084 0.000000 15 H 4.162470 4.720474 2.790276 2.109457 0.000000 16 H 5.902977 6.669205 5.123071 4.538614 2.437879 17 H 6.946501 7.896857 7.361537 7.175177 5.435573 18 H 7.260996 8.157791 7.105408 6.697162 4.694645 19 H 7.046212 7.973119 7.234388 6.963708 5.144872 16 17 18 19 16 H 0.000000 17 H 3.658375 0.000000 18 H 2.429457 1.768974 0.000000 19 H 3.239851 1.761084 1.763419 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.668054 -0.022939 0.013936 2 6 0 2.163761 -0.004715 -0.008194 3 6 0 1.461130 1.197032 -0.014118 4 6 0 0.073610 1.205449 -0.009398 5 6 0 -0.662383 0.019847 -0.000699 6 6 0 0.051853 -1.182082 0.000859 7 6 0 1.437313 -1.194634 -0.003714 8 1 0 1.969122 -2.139973 -0.006311 9 1 0 -0.497033 -2.116483 0.002905 10 5 0 -2.226046 -0.007063 0.002370 11 8 0 -2.852493 -1.216679 -0.006524 12 1 0 -3.810415 -1.126500 -0.001231 13 8 0 -3.012301 1.111806 0.014181 14 1 0 -2.526455 1.938678 0.023051 15 1 0 -0.429894 2.168150 -0.016772 16 1 0 2.007723 2.133408 -0.025222 17 1 0 4.059353 -0.842455 -0.589803 18 1 0 4.080149 0.912108 -0.365427 19 1 0 4.036001 -0.160384 1.033665 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6448327 0.7397233 0.6172884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1620124990 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000649 -0.000020 0.000038 Ang= 0.07 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546234649 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024349 -0.000063731 0.000006386 2 6 0.000077191 0.000084953 0.000010541 3 6 -0.000061776 -0.000000164 -0.000018114 4 6 -0.000036894 -0.000074859 0.000019815 5 6 0.000028251 0.000023384 -0.000023186 6 6 0.000008811 -0.000037755 -0.000066510 7 6 0.000003356 -0.000032997 0.000059267 8 1 -0.000018883 0.000002904 -0.000006957 9 1 -0.000013744 0.000021159 0.000009510 10 5 0.000039920 0.000034689 0.000051264 11 8 0.000063508 -0.000062825 -0.000002091 12 1 0.000002493 0.000016074 -0.000005689 13 8 -0.000018225 0.000030346 -0.000072152 14 1 -0.000096434 -0.000020773 0.000028472 15 1 0.000004384 0.000027635 -0.000004689 16 1 0.000015972 0.000002093 -0.000010239 17 1 0.000013635 -0.000000100 0.000008130 18 1 -0.000002267 0.000017278 -0.000004227 19 1 0.000015052 0.000032689 0.000020471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096434 RMS 0.000036804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119453 RMS 0.000024673 Search for a local minimum. Step number 42 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 35 36 38 39 37 40 41 42 DE= -4.85D-06 DEPred=-4.05D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 1.1657D-01 2.8589D-01 Trust test= 1.20D+00 RLast= 9.53D-02 DXMaxT set to 1.17D-01 ITU= 1 -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 0 ITU= 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00021 0.00070 0.00858 0.01057 0.01487 Eigenvalues --- 0.01599 0.01845 0.02056 0.02327 0.02758 Eigenvalues --- 0.02825 0.02861 0.03039 0.03677 0.05498 Eigenvalues --- 0.06641 0.09756 0.11853 0.13812 0.15113 Eigenvalues --- 0.15520 0.15961 0.16000 0.16054 0.16294 Eigenvalues --- 0.20093 0.21509 0.22141 0.22850 0.23224 Eigenvalues --- 0.24052 0.24676 0.29285 0.30682 0.31323 Eigenvalues --- 0.32043 0.33053 0.33278 0.33324 0.34094 Eigenvalues --- 0.34116 0.35197 0.40532 0.43420 0.50032 Eigenvalues --- 0.51198 0.55761 0.56499 0.57364 0.59951 Eigenvalues --- 0.60727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-1.36615641D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88052 -0.03300 0.15248 Iteration 1 RMS(Cart)= 0.00632518 RMS(Int)= 0.00004166 Iteration 2 RMS(Cart)= 0.00004344 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84322 -0.00003 0.00001 -0.00024 -0.00023 2.84298 R2 2.06077 -0.00001 -0.00002 -0.00015 -0.00017 2.06060 R3 2.05976 0.00000 0.00000 0.00011 0.00012 2.05988 R4 2.06502 -0.00004 -0.00006 -0.00010 -0.00016 2.06485 R5 2.63067 -0.00006 0.00010 -0.00024 -0.00014 2.63054 R6 2.63456 0.00001 -0.00008 0.00001 -0.00006 2.63450 R7 2.62210 -0.00001 -0.00007 -0.00007 -0.00015 2.62195 R8 2.04901 0.00002 0.00000 0.00015 0.00015 2.04917 R9 2.63711 -0.00003 0.00006 0.00006 0.00012 2.63723 R10 2.05308 0.00000 -0.00001 0.00001 0.00000 2.05308 R11 2.64208 0.00000 -0.00006 -0.00011 -0.00016 2.64192 R12 2.95534 0.00000 0.00001 0.00002 0.00003 2.95537 R13 2.61826 -0.00006 0.00012 -0.00022 -0.00010 2.61816 R14 2.04788 0.00002 -0.00002 0.00016 0.00014 2.04802 R15 2.04972 0.00002 -0.00003 0.00013 0.00010 2.04982 R16 2.57425 -0.00007 -0.00006 -0.00024 -0.00030 2.57395 R17 2.58430 -0.00012 0.00003 -0.00045 -0.00041 2.58389 R18 1.81824 -0.00001 0.00001 -0.00006 -0.00005 1.81819 R19 1.81241 -0.00009 0.00004 -0.00034 -0.00030 1.81210 A1 1.93876 -0.00001 0.00016 0.00002 0.00019 1.93894 A2 1.94174 0.00001 0.00001 0.00032 0.00033 1.94207 A3 1.93040 -0.00001 -0.00004 -0.00089 -0.00093 1.92947 A4 1.89265 -0.00001 0.00009 -0.00021 -0.00012 1.89253 A5 1.87684 0.00001 0.00003 0.00047 0.00050 1.87734 A6 1.88114 0.00001 -0.00026 0.00031 0.00005 1.88119 A7 2.11199 0.00000 -0.00026 0.00004 -0.00022 2.11177 A8 2.10667 -0.00001 0.00026 -0.00015 0.00011 2.10678 A9 2.06442 0.00001 0.00000 0.00008 0.00009 2.06451 A10 2.10591 -0.00001 0.00000 -0.00006 -0.00006 2.10586 A11 2.08416 0.00000 -0.00002 0.00003 0.00001 2.08417 A12 2.09311 0.00000 0.00002 0.00002 0.00004 2.09315 A13 2.12029 0.00000 0.00000 0.00001 0.00001 2.12030 A14 2.05871 -0.00001 0.00004 -0.00017 -0.00013 2.05858 A15 2.10417 0.00001 -0.00004 0.00016 0.00012 2.10429 A16 2.04986 0.00000 0.00001 -0.00003 -0.00002 2.04984 A17 2.14356 -0.00002 -0.00002 -0.00017 -0.00019 2.14337 A18 2.08976 0.00001 0.00001 0.00020 0.00021 2.08996 A19 2.11602 -0.00001 -0.00001 0.00002 0.00001 2.11603 A20 2.07430 0.00000 0.00003 -0.00007 -0.00004 2.07427 A21 2.09286 0.00000 -0.00002 0.00005 0.00002 2.09288 A22 2.10985 0.00000 -0.00001 -0.00003 -0.00003 2.10982 A23 2.08104 0.00000 0.00002 0.00002 0.00004 2.08108 A24 2.09229 0.00000 -0.00001 0.00001 0.00000 2.09229 A25 2.06583 0.00004 0.00007 0.00013 0.00020 2.06604 A26 2.16613 -0.00001 -0.00008 -0.00008 -0.00016 2.16597 A27 2.05122 -0.00003 0.00000 -0.00005 -0.00004 2.05118 A28 1.95474 0.00000 -0.00006 0.00017 0.00011 1.95485 A29 1.99786 -0.00004 -0.00005 -0.00065 -0.00070 1.99716 D1 -2.50312 -0.00001 -0.00763 -0.00865 -0.01628 -2.51940 D2 0.65482 0.00001 -0.00770 -0.00740 -0.01510 0.63973 D3 -0.39282 -0.00002 -0.00740 -0.00869 -0.01609 -0.40890 D4 2.76512 0.00000 -0.00747 -0.00743 -0.01490 2.75023 D5 1.69729 -0.00001 -0.00775 -0.00867 -0.01642 1.68087 D6 -1.42795 0.00001 -0.00782 -0.00742 -0.01523 -1.44318 D7 -3.12051 0.00001 -0.00003 0.00134 0.00131 -3.11921 D8 0.02396 0.00001 -0.00012 0.00154 0.00142 0.02538 D9 0.00512 -0.00001 0.00003 0.00011 0.00015 0.00526 D10 -3.13359 -0.00001 -0.00005 0.00031 0.00026 -3.13333 D11 3.12065 0.00000 -0.00004 -0.00089 -0.00093 3.11972 D12 -0.02356 -0.00001 0.00005 -0.00110 -0.00105 -0.02461 D13 -0.00503 0.00002 -0.00011 0.00034 0.00023 -0.00480 D14 3.13395 0.00000 -0.00002 0.00012 0.00011 3.13405 D15 -0.00174 -0.00001 0.00005 -0.00030 -0.00025 -0.00199 D16 -3.13907 0.00002 -0.00022 0.00131 0.00109 -3.13798 D17 3.13696 -0.00001 0.00013 -0.00050 -0.00037 3.13659 D18 -0.00037 0.00001 -0.00014 0.00112 0.00098 0.00061 D19 -0.00181 0.00002 -0.00006 0.00004 -0.00002 -0.00183 D20 -3.13974 0.00002 -0.00021 0.00028 0.00008 -3.13966 D21 3.13541 -0.00001 0.00022 -0.00162 -0.00140 3.13401 D22 -0.00252 -0.00001 0.00007 -0.00137 -0.00130 -0.00382 D23 0.00191 -0.00001 -0.00002 0.00041 0.00040 0.00231 D24 -3.13669 0.00000 -0.00010 0.00078 0.00068 -3.13601 D25 3.13995 -0.00002 0.00013 0.00018 0.00030 3.14026 D26 0.00135 0.00000 0.00005 0.00054 0.00059 0.00194 D27 3.12696 0.00001 0.00131 -0.00447 -0.00316 3.12380 D28 -0.01525 -0.00001 0.00200 -0.00583 -0.00384 -0.01909 D29 -0.01088 0.00001 0.00115 -0.00422 -0.00307 -0.01395 D30 3.13009 0.00000 0.00184 -0.00558 -0.00374 3.12635 D31 0.00153 -0.00001 0.00010 -0.00061 -0.00051 0.00102 D32 -3.13742 0.00001 0.00001 -0.00040 -0.00039 -3.13781 D33 3.14010 -0.00002 0.00018 -0.00098 -0.00080 3.13931 D34 0.00115 -0.00001 0.00009 -0.00076 -0.00067 0.00047 D35 3.13878 0.00001 0.00038 0.00027 0.00064 3.13942 D36 -0.00223 0.00002 -0.00027 0.00154 0.00127 -0.00096 D37 -0.00275 -0.00002 -0.00040 -0.00394 -0.00434 -0.00709 D38 3.13822 -0.00003 0.00029 -0.00529 -0.00500 3.13322 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.029245 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-5.070817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052682 0.046894 -0.052744 2 6 0 0.000884 0.009834 1.450287 3 6 0 1.208012 -0.167613 2.120416 4 6 0 1.245829 -0.227175 3.506098 5 6 0 0.085506 -0.110042 4.272597 6 6 0 -1.121386 0.072523 3.590977 7 6 0 -1.163336 0.131955 2.207416 8 1 0 -2.111589 0.277837 1.701307 9 1 0 -2.035839 0.171451 4.164161 10 5 0 0.092666 -0.170142 5.835339 11 8 0 -1.090550 -0.024537 6.494160 12 1 0 -0.980780 -0.078387 7.448506 13 8 0 1.216614 -0.362116 6.589986 14 1 0 2.022790 -0.466391 6.081321 15 1 0 2.212107 -0.363388 3.983712 16 1 0 2.125779 -0.256929 1.549810 17 1 0 -0.805408 0.754680 -0.401264 18 1 0 0.910586 0.331940 -0.475886 19 1 0 -0.314657 -0.936082 -0.451568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504442 0.000000 3 C 2.521506 1.392019 0.000000 4 C 3.798236 2.415039 1.387476 0.000000 5 C 4.330392 2.826121 2.428006 1.395561 0.000000 6 C 3.797300 2.417844 2.765196 2.387620 1.398043 7 C 2.519744 1.394118 2.391778 2.760367 2.425519 8 H 2.714614 2.144150 3.375475 3.845070 3.404293 9 H 4.661622 3.396980 3.848951 3.370652 2.142685 10 B 5.893875 4.389703 3.878744 2.599693 1.563914 11 O 6.629044 5.160723 4.943025 3.798453 2.515107 12 H 7.559485 6.078657 5.760843 4.530178 3.350279 13 O 6.775268 5.294605 4.473808 3.086977 2.590992 14 H 6.495983 5.075565 4.054861 2.700494 2.674235 15 H 4.646566 3.383347 2.125654 1.086445 2.161035 16 H 2.721430 2.143885 1.084373 2.145288 3.405563 17 H 1.090423 2.152475 3.356093 4.520961 4.835954 18 H 1.090040 2.154404 2.660602 4.034996 4.839855 19 H 1.092673 2.147412 3.086125 4.312862 4.812505 6 7 8 9 10 6 C 0.000000 7 C 1.385472 0.000000 8 H 2.143247 1.084717 0.000000 9 H 1.083767 2.142819 2.466315 0.000000 10 B 2.563196 3.851057 4.706342 2.727647 0.000000 11 O 2.904969 4.290218 4.909725 2.522078 1.362075 12 H 3.863040 5.248485 5.868213 3.458683 1.939849 13 O 3.827429 5.011506 5.948585 4.092403 1.367334 14 H 4.046984 5.051392 6.068895 4.533741 1.968158 15 H 3.384736 3.846324 4.931013 4.285284 2.820975 16 H 3.849543 3.376678 4.273665 4.933295 4.744138 17 H 4.062409 2.705755 2.520772 4.764160 6.368443 18 H 4.553634 3.397242 3.725136 5.498838 6.383780 19 H 4.243850 2.988503 3.055721 5.049163 6.346478 11 12 13 14 15 11 O 0.000000 12 H 0.962146 0.000000 13 O 2.333699 2.376153 0.000000 14 H 3.171523 3.322826 0.958923 0.000000 15 H 4.162297 4.720228 2.789923 2.108652 0.000000 16 H 5.902998 6.669123 5.122599 4.537519 2.437758 17 H 6.945169 7.895799 7.362974 7.177299 5.439071 18 H 7.260384 8.157305 7.106470 6.698604 4.697388 19 H 7.048125 7.974367 7.228949 6.954344 5.136557 16 17 18 19 16 H 0.000000 17 H 3.663591 0.000000 18 H 2.434523 1.768874 0.000000 19 H 3.228387 1.761262 1.763432 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667816 -0.022811 0.014931 2 6 0 2.163665 -0.004868 -0.008664 3 6 0 1.461127 1.196839 -0.016195 4 6 0 0.073685 1.205252 -0.011262 5 6 0 -0.662340 0.019608 -0.001046 6 6 0 0.051871 -1.182233 0.001791 7 6 0 1.437280 -1.194781 -0.002542 8 1 0 1.969118 -2.140169 -0.003774 9 1 0 -0.497072 -2.116688 0.004383 10 5 0 -2.226024 -0.007002 0.002203 11 8 0 -2.852880 -1.216206 -0.008946 12 1 0 -3.810752 -1.125758 -0.003909 13 8 0 -3.011751 1.111933 0.017065 14 1 0 -2.525120 1.938072 0.031799 15 1 0 -0.429705 2.167992 -0.020982 16 1 0 2.007793 2.133248 -0.028838 17 1 0 4.059669 -0.852406 -0.574346 18 1 0 4.080628 0.905611 -0.379789 19 1 0 4.033983 -0.142747 1.037413 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6452500 0.7397834 0.6173497 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1851751509 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000321 0.000006 0.000029 Ang= 0.04 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546234875 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033019 -0.000008920 -0.000003058 2 6 -0.000022502 0.000066804 0.000010886 3 6 0.000044844 -0.000010886 -0.000009284 4 6 -0.000021779 -0.000010166 0.000030542 5 6 0.000074601 0.000007374 -0.000009537 6 6 -0.000053002 -0.000024673 0.000051759 7 6 -0.000021302 -0.000002442 -0.000033130 8 1 0.000024106 0.000007693 0.000011665 9 1 0.000022284 -0.000006717 -0.000017687 10 5 -0.000037310 -0.000015865 -0.000057753 11 8 -0.000076465 0.000040645 0.000014253 12 1 0.000003709 -0.000014729 0.000013699 13 8 0.000003442 0.000002339 0.000058168 14 1 0.000097751 -0.000008887 -0.000024600 15 1 -0.000002933 -0.000000759 0.000008144 16 1 -0.000023618 0.000004762 0.000014613 17 1 -0.000033818 0.000002327 -0.000011709 18 1 -0.000012326 -0.000035072 0.000024472 19 1 0.000001299 0.000007174 -0.000071443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097751 RMS 0.000032719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102618 RMS 0.000027229 Search for a local minimum. Step number 43 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 35 36 38 39 37 40 41 42 43 DE= -2.26D-07 DEPred=-5.07D-07 R= 4.46D-01 Trust test= 4.46D-01 RLast= 3.98D-02 DXMaxT set to 1.17D-01 ITU= 0 1 -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 0 ITU= 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00008 0.00069 0.00258 0.00779 0.01199 Eigenvalues --- 0.01626 0.01843 0.02000 0.02314 0.02715 Eigenvalues --- 0.02821 0.02860 0.02953 0.03691 0.05234 Eigenvalues --- 0.06514 0.09779 0.13514 0.15164 0.15221 Eigenvalues --- 0.15766 0.15987 0.16008 0.16069 0.16331 Eigenvalues --- 0.20085 0.21684 0.22062 0.22632 0.23263 Eigenvalues --- 0.24295 0.24685 0.29176 0.31094 0.31431 Eigenvalues --- 0.32089 0.33146 0.33330 0.33360 0.33589 Eigenvalues --- 0.34127 0.36390 0.39446 0.48736 0.50087 Eigenvalues --- 0.51038 0.55784 0.56681 0.57751 0.59950 Eigenvalues --- 0.60734 Eigenvalue 1 is 8.44D-05 Eigenvector: D1 D5 D3 D2 D6 1 0.45267 0.43332 0.40960 0.37095 0.35159 D4 D11 D12 D8 D7 1 0.32787 0.11418 0.11261 -0.09995 -0.09749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-1.24545534D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61491 0.40739 -0.01880 -0.00350 Iteration 1 RMS(Cart)= 0.00170360 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84298 0.00006 0.00010 0.00006 0.00016 2.84314 R2 2.06060 0.00003 0.00007 -0.00008 -0.00001 2.06059 R3 2.05988 -0.00003 -0.00005 0.00003 -0.00002 2.05985 R4 2.06485 0.00002 0.00007 0.00008 0.00014 2.06500 R5 2.63054 0.00004 0.00007 0.00003 0.00010 2.63063 R6 2.63450 0.00001 0.00001 0.00001 0.00002 2.63452 R7 2.62195 0.00003 0.00005 0.00006 0.00011 2.62206 R8 2.04917 -0.00003 -0.00006 -0.00007 -0.00013 2.04904 R9 2.63723 -0.00004 -0.00004 -0.00008 -0.00012 2.63711 R10 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R11 2.64192 0.00003 0.00005 0.00006 0.00012 2.64204 R12 2.95537 0.00000 -0.00001 -0.00001 -0.00002 2.95535 R13 2.61816 0.00004 0.00005 0.00000 0.00005 2.61821 R14 2.04802 -0.00003 -0.00006 -0.00005 -0.00011 2.04792 R15 2.04982 -0.00003 -0.00004 -0.00001 -0.00005 2.04977 R16 2.57395 0.00008 0.00012 0.00010 0.00022 2.57417 R17 2.58389 0.00010 0.00015 0.00006 0.00021 2.58410 R18 1.81819 0.00001 0.00002 0.00003 0.00005 1.81824 R19 1.81210 0.00010 0.00012 0.00005 0.00016 1.81226 A1 1.93894 0.00000 -0.00008 -0.00014 -0.00022 1.93873 A2 1.94207 -0.00004 -0.00014 -0.00020 -0.00035 1.94172 A3 1.92947 0.00010 0.00038 0.00023 0.00061 1.93008 A4 1.89253 0.00002 0.00003 0.00020 0.00023 1.89276 A5 1.87734 -0.00004 -0.00019 -0.00020 -0.00039 1.87695 A6 1.88119 -0.00004 0.00000 0.00013 0.00012 1.88131 A7 2.11177 -0.00001 0.00007 0.00013 0.00020 2.11198 A8 2.10678 0.00003 -0.00003 -0.00013 -0.00015 2.10662 A9 2.06451 -0.00002 -0.00004 -0.00002 -0.00006 2.06445 A10 2.10586 0.00001 0.00003 0.00004 0.00007 2.10592 A11 2.08417 -0.00001 -0.00001 -0.00006 -0.00007 2.08410 A12 2.09315 -0.00001 -0.00002 0.00002 0.00000 2.09316 A13 2.12030 0.00000 0.00000 -0.00004 -0.00005 2.12026 A14 2.05858 0.00001 0.00006 0.00012 0.00018 2.05876 A15 2.10429 -0.00001 -0.00005 -0.00008 -0.00013 2.10416 A16 2.04984 0.00000 0.00001 0.00003 0.00003 2.04988 A17 2.14337 0.00002 0.00007 0.00005 0.00012 2.14349 A18 2.08996 -0.00002 -0.00008 -0.00008 -0.00016 2.08981 A19 2.11603 0.00000 0.00000 0.00001 0.00001 2.11604 A20 2.07427 0.00000 0.00002 0.00006 0.00008 2.07434 A21 2.09288 0.00000 -0.00002 -0.00007 -0.00008 2.09280 A22 2.10982 0.00000 0.00001 -0.00001 0.00000 2.10982 A23 2.08108 0.00000 -0.00001 0.00004 0.00004 2.08111 A24 2.09229 0.00000 0.00000 -0.00003 -0.00004 2.09225 A25 2.06604 -0.00001 -0.00007 0.00014 0.00006 2.06610 A26 2.16597 0.00000 0.00006 0.00001 0.00007 2.16604 A27 2.05118 0.00001 0.00002 -0.00015 -0.00013 2.05105 A28 1.95485 -0.00001 -0.00003 -0.00016 -0.00019 1.95466 A29 1.99716 0.00006 0.00027 0.00040 0.00067 1.99784 D1 -2.51940 0.00000 0.00576 -0.00195 0.00381 -2.51559 D2 0.63973 0.00001 0.00524 -0.00099 0.00425 0.64398 D3 -0.40890 0.00000 0.00564 -0.00193 0.00371 -0.40519 D4 2.75023 0.00001 0.00512 -0.00097 0.00415 2.75437 D5 1.68087 -0.00001 0.00580 -0.00175 0.00404 1.68491 D6 -1.44318 0.00000 0.00528 -0.00080 0.00448 -1.43871 D7 -3.11921 0.00000 -0.00058 0.00046 -0.00012 -3.11932 D8 0.02538 0.00000 -0.00061 0.00059 -0.00002 0.02536 D9 0.00526 -0.00001 -0.00007 -0.00047 -0.00054 0.00472 D10 -3.13333 0.00000 -0.00011 -0.00034 -0.00045 -3.13378 D11 3.11972 0.00000 0.00043 -0.00049 -0.00005 3.11967 D12 -0.02461 0.00000 0.00047 -0.00062 -0.00014 -0.02475 D13 -0.00480 0.00000 -0.00007 0.00044 0.00037 -0.00443 D14 3.13405 0.00000 -0.00003 0.00031 0.00028 3.13433 D15 -0.00199 0.00000 0.00009 -0.00004 0.00006 -0.00193 D16 -3.13798 0.00001 -0.00042 0.00032 -0.00010 -3.13808 D17 3.13659 0.00000 0.00013 -0.00017 -0.00004 3.13656 D18 0.00061 0.00000 -0.00038 0.00019 -0.00019 0.00041 D19 -0.00183 0.00001 0.00002 0.00057 0.00059 -0.00124 D20 -3.13966 0.00001 -0.00002 0.00052 0.00050 -3.13916 D21 3.13401 0.00000 0.00055 0.00021 0.00076 3.13477 D22 -0.00382 0.00000 0.00050 0.00016 0.00066 -0.00315 D23 0.00231 -0.00001 -0.00017 -0.00060 -0.00077 0.00154 D24 -3.13601 0.00000 -0.00027 -0.00022 -0.00049 -3.13650 D25 3.14026 -0.00001 -0.00012 -0.00056 -0.00068 3.13958 D26 0.00194 0.00000 -0.00023 -0.00017 -0.00040 0.00154 D27 3.12380 -0.00001 0.00136 -0.00083 0.00054 3.12433 D28 -0.01909 0.00000 0.00166 -0.00052 0.00114 -0.01795 D29 -0.01395 -0.00001 0.00131 -0.00087 0.00044 -0.01351 D30 3.12635 0.00001 0.00162 -0.00056 0.00105 3.12740 D31 0.00102 0.00001 0.00019 0.00010 0.00030 0.00132 D32 -3.13781 0.00001 0.00015 0.00023 0.00039 -3.13742 D33 3.13931 0.00000 0.00030 -0.00029 0.00002 3.13933 D34 0.00047 0.00000 0.00027 -0.00016 0.00011 0.00058 D35 3.13942 0.00000 -0.00018 -0.00008 -0.00026 3.13916 D36 -0.00096 -0.00002 -0.00046 -0.00037 -0.00083 -0.00179 D37 -0.00709 0.00000 0.00156 -0.00123 0.00033 -0.00676 D38 3.13322 0.00001 0.00186 -0.00093 0.00093 3.13415 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008004 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-1.757711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052786 0.047307 -0.052910 2 6 0 0.000983 0.009851 1.450188 3 6 0 1.208093 -0.167871 2.120382 4 6 0 1.245920 -0.227633 3.506110 5 6 0 0.085632 -0.110500 4.272549 6 6 0 -1.121388 0.071547 3.590890 7 6 0 -1.163310 0.131383 2.207319 8 1 0 -2.111578 0.277203 1.701273 9 1 0 -2.035892 0.170004 4.163967 10 5 0 0.092621 -0.170132 5.835300 11 8 0 -1.090850 -0.025173 6.494049 12 1 0 -0.980962 -0.078923 7.448413 13 8 0 1.216744 -0.360410 6.590320 14 1 0 2.023621 -0.463571 6.082377 15 1 0 2.212084 -0.364147 3.983867 16 1 0 2.125789 -0.257150 1.549786 17 1 0 -0.802879 0.758116 -0.400943 18 1 0 0.911596 0.328770 -0.475880 19 1 0 -0.318893 -0.934361 -0.452429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504525 0.000000 3 C 2.521768 1.392070 0.000000 4 C 3.798533 2.415178 1.387532 0.000000 5 C 4.330549 2.826194 2.427969 1.395498 0.000000 6 C 3.797338 2.417877 2.765176 2.387644 1.398105 7 C 2.519716 1.394129 2.391791 2.760460 2.425601 8 H 2.714522 2.144163 3.375494 3.845138 3.404336 9 H 4.661525 3.396926 3.848876 3.370635 2.142741 10 B 5.894017 4.389761 3.878776 2.599717 1.563904 11 O 6.629140 5.160800 4.943123 3.798587 2.515244 12 H 7.559583 6.078718 5.760885 4.530218 3.350334 13 O 6.775724 5.294915 4.474091 3.087204 2.591126 14 H 6.497246 5.076649 4.055851 2.701413 2.675058 15 H 4.646988 3.383544 2.125817 1.086444 2.160896 16 H 2.721676 2.143831 1.084304 2.145284 3.405463 17 H 1.090419 2.152389 3.355374 4.520436 4.835853 18 H 1.090027 2.154220 2.659913 4.034551 4.839706 19 H 1.092749 2.147978 3.088454 4.314874 4.813294 6 7 8 9 10 6 C 0.000000 7 C 1.385499 0.000000 8 H 2.143227 1.084692 0.000000 9 H 1.083711 2.142746 2.466187 0.000000 10 B 2.563123 3.851041 4.706249 2.727566 0.000000 11 O 2.904930 4.290200 4.909584 2.522000 1.362191 12 H 3.863010 5.248481 5.868112 3.458675 1.939854 13 O 3.827535 5.011708 5.948702 4.092453 1.367448 14 H 4.047831 5.052383 6.069817 4.534464 1.968735 15 H 3.384715 3.846422 4.931087 4.285214 2.820917 16 H 3.849455 3.376608 4.273612 4.933153 4.744152 17 H 4.062949 2.706610 2.522555 4.764935 6.368225 18 H 4.553878 3.397610 3.725887 5.499189 6.383621 19 H 4.243145 2.987158 3.052874 5.047655 6.347356 11 12 13 14 15 11 O 0.000000 12 H 0.962172 0.000000 13 O 2.333804 2.376021 0.000000 14 H 3.172002 3.322880 0.959009 0.000000 15 H 4.162366 4.720168 2.790038 2.109300 0.000000 16 H 5.903076 6.669143 5.122890 4.538438 2.437959 17 H 6.945314 7.895869 7.362590 7.177399 5.438385 18 H 7.260508 8.157354 7.106284 6.698891 4.696887 19 H 7.048127 7.974549 7.231038 6.957924 5.139232 16 17 18 19 16 H 0.000000 17 H 3.662404 0.000000 18 H 2.433288 1.769004 0.000000 19 H 3.231710 1.761071 1.763562 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667986 -0.022930 0.014256 2 6 0 2.163748 -0.004746 -0.008878 3 6 0 1.461118 1.196972 -0.015539 4 6 0 0.073621 1.205398 -0.010324 5 6 0 -0.662327 0.019774 -0.000612 6 6 0 0.051922 -1.182115 0.002158 7 6 0 1.437356 -1.194667 -0.002667 8 1 0 1.969142 -2.140054 -0.004306 9 1 0 -0.496916 -2.116566 0.004830 10 5 0 -2.225998 -0.007090 0.002277 11 8 0 -2.852784 -1.216463 -0.008716 12 1 0 -3.810675 -1.125928 -0.003695 13 8 0 -3.012051 1.111769 0.015986 14 1 0 -2.526124 1.938438 0.029849 15 1 0 -0.429934 2.168057 -0.019261 16 1 0 2.007762 2.133318 -0.027811 17 1 0 4.059389 -0.850045 -0.578786 18 1 0 4.080428 0.907249 -0.376664 19 1 0 4.035052 -0.147579 1.035934 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451030 0.7397317 0.6173067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1705586738 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000003 -0.000018 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546235002 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039684 -0.000019217 0.000027492 2 6 -0.000021109 -0.000036000 0.000010798 3 6 -0.000014156 0.000012179 -0.000008978 4 6 -0.000014994 0.000003648 -0.000003962 5 6 -0.000017113 -0.000029405 -0.000002247 6 6 0.000003058 0.000013702 -0.000003235 7 6 -0.000001390 -0.000000356 0.000024203 8 1 0.000007745 0.000002232 -0.000000150 9 1 -0.000002832 0.000001147 0.000010246 10 5 0.000007537 0.000020377 0.000016676 11 8 0.000016871 -0.000009422 -0.000011518 12 1 -0.000002741 -0.000000308 -0.000008315 13 8 0.000004791 -0.000011209 0.000005699 14 1 -0.000019371 0.000003492 -0.000007864 15 1 0.000003892 0.000008725 -0.000009743 16 1 0.000017303 -0.000001210 -0.000005329 17 1 -0.000016757 0.000032068 -0.000020981 18 1 -0.000024592 -0.000022168 -0.000011774 19 1 0.000034175 0.000031725 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039684 RMS 0.000016231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043949 RMS 0.000013147 Search for a local minimum. Step number 44 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 35 36 38 39 37 40 41 42 43 44 DE= -1.27D-07 DEPred=-1.76D-07 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.05D-02 DXMaxT set to 1.17D-01 ITU= 0 0 1 -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 0 ITU= 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00017 0.00071 0.00824 0.01032 0.01314 Eigenvalues --- 0.01660 0.01758 0.02014 0.02354 0.02502 Eigenvalues --- 0.02809 0.02830 0.02889 0.03673 0.05827 Eigenvalues --- 0.06538 0.11220 0.13113 0.13584 0.15427 Eigenvalues --- 0.15871 0.15896 0.16014 0.16075 0.16339 Eigenvalues --- 0.21164 0.21333 0.21982 0.22846 0.23236 Eigenvalues --- 0.24053 0.24579 0.29169 0.30192 0.31096 Eigenvalues --- 0.31879 0.32996 0.33297 0.33355 0.33626 Eigenvalues --- 0.34105 0.35629 0.36787 0.47333 0.50036 Eigenvalues --- 0.51015 0.56147 0.56185 0.56919 0.59858 Eigenvalues --- 0.60730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.99708157D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.41938 0.32474 0.37730 -0.04814 -0.07328 Iteration 1 RMS(Cart)= 0.00176433 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84314 0.00001 0.00000 0.00001 0.00001 2.84315 R2 2.06059 0.00004 0.00007 0.00021 0.00028 2.06087 R3 2.05985 -0.00002 -0.00004 -0.00009 -0.00013 2.05972 R4 2.06500 -0.00004 0.00000 -0.00023 -0.00023 2.06476 R5 2.63063 -0.00002 -0.00001 -0.00012 -0.00013 2.63051 R6 2.63452 0.00002 0.00000 0.00007 0.00007 2.63459 R7 2.62206 -0.00002 -0.00003 -0.00001 -0.00003 2.62202 R8 2.04904 0.00002 0.00003 0.00006 0.00008 2.04912 R9 2.63711 0.00000 0.00004 -0.00016 -0.00012 2.63699 R10 2.05308 0.00000 0.00000 0.00000 0.00000 2.05309 R11 2.64204 -0.00001 -0.00003 0.00005 0.00002 2.64206 R12 2.95535 -0.00001 0.00000 -0.00003 -0.00004 2.95531 R13 2.61821 0.00000 0.00000 -0.00006 -0.00007 2.61815 R14 2.04792 0.00001 0.00003 0.00002 0.00005 2.04796 R15 2.04977 -0.00001 0.00001 -0.00001 0.00000 2.04977 R16 2.57417 -0.00002 -0.00002 -0.00004 -0.00006 2.57411 R17 2.58410 -0.00001 -0.00006 -0.00009 -0.00015 2.58395 R18 1.81824 -0.00001 -0.00002 -0.00002 -0.00004 1.81820 R19 1.81226 -0.00001 -0.00003 -0.00006 -0.00009 1.81217 A1 1.93873 0.00001 -0.00001 0.00016 0.00015 1.93888 A2 1.94172 0.00002 0.00006 -0.00009 -0.00003 1.94169 A3 1.93008 0.00001 -0.00002 0.00058 0.00056 1.93064 A4 1.89276 -0.00001 -0.00020 -0.00005 -0.00025 1.89250 A5 1.87695 0.00000 0.00010 0.00000 0.00011 1.87706 A6 1.88131 -0.00003 0.00007 -0.00064 -0.00056 1.88075 A7 2.11198 -0.00004 0.00000 -0.00030 -0.00029 2.11168 A8 2.10662 0.00004 0.00001 0.00029 0.00030 2.10692 A9 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 A10 2.10592 0.00000 -0.00001 -0.00002 -0.00004 2.10589 A11 2.08410 0.00001 0.00003 0.00006 0.00009 2.08419 A12 2.09316 0.00000 -0.00002 -0.00004 -0.00006 2.09310 A13 2.12026 0.00001 0.00002 0.00003 0.00005 2.12031 A14 2.05876 -0.00002 -0.00006 -0.00008 -0.00015 2.05861 A15 2.10416 0.00001 0.00005 0.00005 0.00009 2.10425 A16 2.04988 0.00000 -0.00002 0.00004 0.00002 2.04990 A17 2.14349 -0.00001 -0.00002 -0.00005 -0.00007 2.14343 A18 2.08981 0.00000 0.00004 0.00001 0.00005 2.08985 A19 2.11604 -0.00001 0.00000 -0.00007 -0.00006 2.11598 A20 2.07434 0.00000 -0.00003 -0.00002 -0.00005 2.07429 A21 2.09280 0.00001 0.00003 0.00009 0.00011 2.09291 A22 2.10982 0.00000 0.00001 0.00001 0.00002 2.10984 A23 2.08111 -0.00001 -0.00002 -0.00005 -0.00007 2.08105 A24 2.09225 0.00000 0.00001 0.00004 0.00004 2.09230 A25 2.06610 -0.00001 -0.00011 0.00002 -0.00008 2.06601 A26 2.16604 0.00000 0.00002 -0.00003 -0.00001 2.16603 A27 2.05105 0.00001 0.00009 0.00001 0.00009 2.05114 A28 1.95466 0.00000 0.00013 -0.00006 0.00008 1.95474 A29 1.99784 -0.00003 -0.00019 -0.00025 -0.00044 1.99740 D1 -2.51559 0.00001 0.00338 0.00183 0.00521 -2.51038 D2 0.64398 0.00000 0.00265 0.00168 0.00432 0.64830 D3 -0.40519 0.00001 0.00315 0.00182 0.00496 -0.40023 D4 2.75437 0.00000 0.00242 0.00167 0.00408 2.75846 D5 1.68491 -0.00001 0.00327 0.00134 0.00461 1.68952 D6 -1.43871 -0.00002 0.00254 0.00119 0.00373 -1.43498 D7 -3.11932 -0.00001 -0.00049 -0.00054 -0.00103 -3.12035 D8 0.02536 -0.00001 -0.00052 -0.00025 -0.00077 0.02459 D9 0.00472 0.00000 0.00022 -0.00039 -0.00016 0.00456 D10 -3.13378 0.00000 0.00019 -0.00010 0.00009 -3.13369 D11 3.11967 0.00001 0.00053 0.00065 0.00118 3.12085 D12 -0.02475 0.00000 0.00055 0.00000 0.00056 -0.02420 D13 -0.00443 0.00000 -0.00018 0.00050 0.00032 -0.00411 D14 3.13433 -0.00001 -0.00016 -0.00014 -0.00030 3.13403 D15 -0.00193 0.00000 0.00000 -0.00010 -0.00009 -0.00203 D16 -3.13808 0.00000 -0.00012 0.00103 0.00090 -3.13717 D17 3.13656 0.00000 0.00003 -0.00038 -0.00035 3.13621 D18 0.00041 0.00000 -0.00009 0.00074 0.00064 0.00106 D19 -0.00124 0.00000 -0.00027 0.00045 0.00019 -0.00105 D20 -3.13916 0.00000 -0.00021 0.00100 0.00080 -3.13836 D21 3.13477 -0.00001 -0.00014 -0.00070 -0.00083 3.13393 D22 -0.00315 0.00000 -0.00007 -0.00015 -0.00022 -0.00338 D23 0.00154 0.00000 0.00031 -0.00033 -0.00002 0.00151 D24 -3.13650 0.00000 0.00011 0.00028 0.00039 -3.13612 D25 3.13958 0.00000 0.00025 -0.00087 -0.00062 3.13896 D26 0.00154 0.00000 0.00005 -0.00026 -0.00021 0.00133 D27 3.12433 0.00000 0.00044 -0.00193 -0.00149 3.12284 D28 -0.01795 -0.00001 0.00011 -0.00191 -0.00180 -0.01975 D29 -0.01351 0.00001 0.00050 -0.00136 -0.00087 -0.01437 D30 3.12740 0.00000 0.00017 -0.00135 -0.00117 3.12622 D31 0.00132 0.00000 -0.00009 -0.00014 -0.00023 0.00109 D32 -3.13742 0.00000 -0.00011 0.00050 0.00039 -3.13703 D33 3.13933 0.00000 0.00011 -0.00076 -0.00065 3.13868 D34 0.00058 0.00000 0.00009 -0.00011 -0.00002 0.00056 D35 3.13916 0.00000 0.00006 -0.00021 -0.00016 3.13901 D36 -0.00179 0.00000 0.00036 -0.00023 0.00013 -0.00166 D37 -0.00676 0.00000 0.00071 -0.00081 -0.00010 -0.00686 D38 3.13415 0.00000 0.00039 -0.00080 -0.00041 3.13374 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007164 0.001800 NO RMS Displacement 0.001764 0.001200 NO Predicted change in Energy=-1.294856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052553 0.047775 -0.052803 2 6 0 0.000672 0.009083 1.450287 3 6 0 1.207864 -0.167831 2.120412 4 6 0 1.245722 -0.227577 3.506123 5 6 0 0.085456 -0.111128 4.272585 6 6 0 -1.121755 0.070004 3.590998 7 6 0 -1.163742 0.129632 2.207455 8 1 0 -2.112047 0.275098 1.701379 9 1 0 -2.036222 0.168282 4.164210 10 5 0 0.092791 -0.169745 5.835353 11 8 0 -1.090481 -0.023788 6.494175 12 1 0 -0.980568 -0.077083 7.448540 13 8 0 1.216896 -0.360397 6.590161 14 1 0 2.023288 -0.464556 6.081747 15 1 0 2.212151 -0.362595 3.983774 16 1 0 2.125720 -0.256262 1.549859 17 1 0 -0.799739 0.761907 -0.400750 18 1 0 0.912958 0.325845 -0.475267 19 1 0 -0.321866 -0.932355 -0.453608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504530 0.000000 3 C 2.521507 1.392004 0.000000 4 C 3.798327 2.415081 1.387515 0.000000 5 C 4.330505 2.826128 2.427934 1.395436 0.000000 6 C 3.797495 2.417890 2.765196 2.387615 1.398116 7 C 2.519962 1.394165 2.391772 2.760372 2.425536 8 H 2.714838 2.144154 3.375438 3.845048 3.404305 9 H 4.661830 3.397007 3.848919 3.370600 2.142740 10 B 5.893964 4.389677 3.878682 2.599597 1.563884 11 O 6.629127 5.160668 4.942968 3.798398 2.515138 12 H 7.559560 6.078593 5.760766 4.530085 3.350263 13 O 6.775476 5.294716 4.473905 3.087032 2.591033 14 H 6.496484 5.075995 4.055261 2.700853 2.674541 15 H 4.646638 3.383391 2.125711 1.086446 2.160897 16 H 2.721367 2.143863 1.084348 2.145271 3.405433 17 H 1.090568 2.152613 3.354272 4.519585 4.835889 18 H 1.089959 2.154151 2.658615 4.033420 4.839195 19 H 1.092625 2.148291 3.090331 4.316655 4.814273 6 7 8 9 10 6 C 0.000000 7 C 1.385464 0.000000 8 H 2.143222 1.084691 0.000000 9 H 1.083735 2.142803 2.466311 0.000000 10 B 2.563149 3.850993 4.706265 2.727578 0.000000 11 O 2.904860 4.290090 4.909564 2.521915 1.362161 12 H 3.862927 5.248358 5.868061 3.458531 1.939861 13 O 3.827468 5.011555 5.948605 4.092373 1.367368 14 H 4.047330 5.051768 6.069243 4.533989 1.968360 15 H 3.384722 3.846330 4.930990 4.285214 2.820854 16 H 3.849518 3.376671 4.273637 4.933237 4.744021 17 H 4.064046 2.708321 2.525487 4.766565 6.368168 18 H 4.554122 3.398262 3.727066 5.499749 6.382962 19 H 4.243039 2.986273 3.050683 5.047243 6.348586 11 12 13 14 15 11 O 0.000000 12 H 0.962151 0.000000 13 O 2.333775 2.376116 0.000000 14 H 3.171739 3.322861 0.958959 0.000000 15 H 4.162244 4.720124 2.789945 2.108923 0.000000 16 H 5.902901 6.669000 5.122641 4.537828 2.437769 17 H 6.945634 7.896073 7.362012 7.176104 5.436914 18 H 7.260106 8.156869 7.105181 6.697164 4.695200 19 H 7.048968 7.975545 7.232538 6.959127 5.141617 16 17 18 19 16 H 0.000000 17 H 3.660582 0.000000 18 H 2.431209 1.768908 0.000000 19 H 3.234449 1.761159 1.763045 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667935 -0.022721 0.013165 2 6 0 2.163666 -0.004917 -0.008481 3 6 0 1.461127 1.196776 -0.015576 4 6 0 0.073648 1.205223 -0.010206 5 6 0 -0.662343 0.019704 -0.000014 6 6 0 0.051810 -1.182254 0.003309 7 6 0 1.437208 -1.194836 -0.001477 8 1 0 1.969016 -2.140210 -0.003052 9 1 0 -0.497166 -2.116651 0.005994 10 5 0 -2.225998 -0.006959 0.002011 11 8 0 -2.852819 -1.216268 -0.010211 12 1 0 -3.810694 -1.125772 -0.005502 13 8 0 -3.011859 1.111929 0.016467 14 1 0 -2.525491 1.938260 0.031537 15 1 0 -0.429757 2.167951 -0.020364 16 1 0 2.007751 2.133175 -0.028555 17 1 0 4.059246 -0.847248 -0.583801 18 1 0 4.079663 0.909102 -0.374388 19 1 0 4.036541 -0.150957 1.033711 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6452463 0.7397618 0.6173317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1792015835 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000005 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546234990 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030491 0.000073568 -0.000017271 2 6 -0.000002451 -0.000025860 -0.000029220 3 6 0.000025382 -0.000007876 -0.000007148 4 6 0.000033985 0.000039448 0.000006529 5 6 -0.000018659 -0.000008136 0.000012572 6 6 -0.000000643 0.000016307 0.000011281 7 6 -0.000007558 0.000025119 -0.000025592 8 1 0.000001510 -0.000006575 0.000000967 9 1 0.000005548 -0.000013215 -0.000008144 10 5 -0.000054693 -0.000014730 -0.000006808 11 8 -0.000012451 0.000005265 -0.000010872 12 1 0.000000961 -0.000003301 0.000011528 13 8 0.000008914 0.000004781 0.000038364 14 1 0.000050135 -0.000011808 -0.000016815 15 1 -0.000002462 -0.000019449 0.000002257 16 1 -0.000013972 0.000005319 0.000006631 17 1 0.000026645 -0.000038432 0.000021700 18 1 0.000023710 0.000023479 -0.000002709 19 1 -0.000033411 -0.000043905 0.000012750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073568 RMS 0.000023002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061454 RMS 0.000016841 Search for a local minimum. Step number 45 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 35 36 38 39 37 40 41 42 43 44 45 DE= 1.18D-08 DEPred=-1.29D-07 R=-9.10D-02 Trust test=-9.10D-02 RLast= 1.18D-02 DXMaxT set to 5.83D-02 ITU= -1 0 0 1 -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 1 ITU= 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00025 0.00070 0.00769 0.01422 0.01611 Eigenvalues --- 0.01647 0.01759 0.02029 0.02441 0.02764 Eigenvalues --- 0.02809 0.02871 0.02891 0.03575 0.06034 Eigenvalues --- 0.06814 0.11193 0.13422 0.14372 0.15425 Eigenvalues --- 0.15886 0.15969 0.16026 0.16066 0.16343 Eigenvalues --- 0.21322 0.21679 0.21895 0.22722 0.23264 Eigenvalues --- 0.24262 0.24669 0.29286 0.30657 0.31709 Eigenvalues --- 0.32525 0.33021 0.33294 0.33375 0.33754 Eigenvalues --- 0.34151 0.35594 0.37582 0.46547 0.50392 Eigenvalues --- 0.50956 0.55707 0.56595 0.57648 0.59919 Eigenvalues --- 0.60705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-4.80076796D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.39093 0.38857 0.15168 0.07261 -0.00379 Iteration 1 RMS(Cart)= 0.00121532 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 -0.00001 -0.00002 0.00000 -0.00002 2.84313 R2 2.06087 -0.00005 -0.00016 0.00000 -0.00016 2.06072 R3 2.05972 0.00003 0.00007 -0.00001 0.00006 2.05979 R4 2.06476 0.00004 0.00012 0.00003 0.00015 2.06491 R5 2.63051 0.00003 0.00007 0.00002 0.00009 2.63059 R6 2.63459 -0.00001 -0.00004 0.00000 -0.00004 2.63455 R7 2.62202 0.00003 0.00000 0.00001 0.00001 2.62204 R8 2.04912 -0.00002 -0.00003 -0.00001 -0.00004 2.04908 R9 2.63699 0.00003 0.00009 0.00002 0.00011 2.63710 R10 2.05309 0.00000 0.00000 0.00000 0.00000 2.05308 R11 2.64206 0.00001 -0.00003 0.00000 -0.00003 2.64202 R12 2.95531 0.00002 0.00003 0.00002 0.00004 2.95536 R13 2.61815 0.00001 0.00004 0.00002 0.00006 2.61821 R14 2.04796 -0.00001 -0.00001 -0.00001 -0.00003 2.04794 R15 2.04977 0.00000 0.00000 -0.00002 -0.00001 2.04975 R16 2.57411 0.00001 0.00001 0.00000 0.00000 2.57411 R17 2.58395 0.00006 0.00007 0.00006 0.00013 2.58408 R18 1.81820 0.00001 0.00002 0.00001 0.00002 1.81822 R19 1.81217 0.00005 0.00004 0.00004 0.00008 1.81225 A1 1.93888 0.00000 -0.00006 0.00000 -0.00005 1.93882 A2 1.94169 0.00000 0.00007 0.00001 0.00008 1.94177 A3 1.93064 -0.00004 -0.00041 0.00002 -0.00038 1.93025 A4 1.89250 0.00001 0.00011 0.00002 0.00013 1.89263 A5 1.87706 0.00001 -0.00001 -0.00002 -0.00004 1.87702 A6 1.88075 0.00003 0.00031 -0.00004 0.00028 1.88103 A7 2.11168 0.00004 0.00014 -0.00002 0.00013 2.11181 A8 2.10692 -0.00004 -0.00015 0.00003 -0.00012 2.10680 A9 2.06446 0.00000 0.00000 -0.00001 -0.00001 2.06445 A10 2.10589 0.00000 0.00001 0.00000 0.00001 2.10590 A11 2.08419 0.00000 -0.00004 0.00001 -0.00004 2.08416 A12 2.09310 0.00000 0.00003 -0.00001 0.00002 2.09313 A13 2.12031 -0.00001 -0.00002 0.00001 -0.00002 2.12029 A14 2.05861 0.00001 0.00006 -0.00001 0.00005 2.05866 A15 2.10425 0.00000 -0.00004 0.00000 -0.00003 2.10422 A16 2.04990 -0.00001 -0.00002 -0.00001 -0.00003 2.04987 A17 2.14343 0.00001 0.00003 0.00000 0.00002 2.14345 A18 2.08985 0.00000 -0.00001 0.00001 0.00000 2.08986 A19 2.11598 0.00001 0.00004 0.00000 0.00004 2.11602 A20 2.07429 0.00000 0.00002 0.00000 0.00001 2.07430 A21 2.09291 -0.00001 -0.00005 0.00000 -0.00005 2.09286 A22 2.10984 0.00000 -0.00001 0.00001 0.00000 2.10983 A23 2.08105 0.00000 0.00003 -0.00001 0.00002 2.08107 A24 2.09230 0.00000 -0.00002 0.00000 -0.00002 2.09228 A25 2.06601 0.00000 0.00002 -0.00002 0.00000 2.06602 A26 2.16603 -0.00001 0.00000 -0.00003 -0.00003 2.16600 A27 2.05114 0.00001 -0.00002 0.00006 0.00003 2.05117 A28 1.95474 0.00000 -0.00001 0.00003 0.00002 1.95475 A29 1.99740 0.00002 0.00016 -0.00004 0.00013 1.99753 D1 -2.51038 -0.00001 -0.00302 -0.00017 -0.00319 -2.51358 D2 0.64830 -0.00001 -0.00268 -0.00025 -0.00293 0.64537 D3 -0.40023 0.00000 -0.00288 -0.00013 -0.00301 -0.40324 D4 2.75846 0.00000 -0.00253 -0.00022 -0.00274 2.75571 D5 1.68952 0.00001 -0.00270 -0.00016 -0.00286 1.68666 D6 -1.43498 0.00001 -0.00236 -0.00024 -0.00259 -1.43758 D7 -3.12035 0.00001 0.00055 0.00001 0.00056 -3.11979 D8 0.02459 0.00000 0.00036 0.00007 0.00044 0.02502 D9 0.00456 0.00001 0.00021 0.00009 0.00030 0.00486 D10 -3.13369 0.00000 0.00002 0.00015 0.00017 -3.13351 D11 3.12085 -0.00001 -0.00063 -0.00002 -0.00064 3.12021 D12 -0.02420 0.00000 -0.00022 -0.00001 -0.00023 -0.02443 D13 -0.00411 -0.00001 -0.00029 -0.00009 -0.00039 -0.00449 D14 3.13403 0.00000 0.00011 -0.00009 0.00003 3.13406 D15 -0.00203 0.00000 0.00006 0.00003 0.00009 -0.00193 D16 -3.13717 -0.00001 -0.00060 0.00017 -0.00044 -3.13761 D17 3.13621 0.00001 0.00025 -0.00003 0.00022 3.13642 D18 0.00106 -0.00001 -0.00042 0.00011 -0.00031 0.00075 D19 -0.00105 -0.00001 -0.00024 -0.00015 -0.00039 -0.00144 D20 -3.13836 -0.00001 -0.00060 0.00001 -0.00059 -3.13895 D21 3.13393 0.00001 0.00044 -0.00029 0.00015 3.13409 D22 -0.00338 0.00001 0.00008 -0.00013 -0.00005 -0.00342 D23 0.00151 0.00001 0.00015 0.00014 0.00030 0.00181 D24 -3.13612 0.00000 -0.00018 0.00012 -0.00006 -3.13618 D25 3.13896 0.00001 0.00050 -0.00001 0.00049 3.13945 D26 0.00133 0.00000 0.00017 -0.00004 0.00013 0.00146 D27 3.12284 0.00000 0.00104 -0.00147 -0.00043 3.12241 D28 -0.01975 0.00000 0.00115 -0.00158 -0.00042 -0.02017 D29 -0.01437 -0.00001 0.00067 -0.00131 -0.00064 -0.01501 D30 3.12622 0.00000 0.00078 -0.00141 -0.00063 3.12559 D31 0.00109 0.00000 0.00011 -0.00002 0.00009 0.00117 D32 -3.13703 -0.00001 -0.00030 -0.00003 -0.00033 -3.13736 D33 3.13868 0.00001 0.00045 0.00000 0.00045 3.13913 D34 0.00056 0.00000 0.00004 0.00000 0.00003 0.00059 D35 3.13901 0.00000 0.00012 -0.00016 -0.00003 3.13897 D36 -0.00166 0.00000 0.00002 -0.00006 -0.00004 -0.00170 D37 -0.00686 -0.00001 0.00026 -0.00073 -0.00047 -0.00733 D38 3.13374 0.00000 0.00037 -0.00084 -0.00046 3.13328 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005269 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-8.438426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052674 0.047362 -0.052855 2 6 0 0.000815 0.009483 1.450236 3 6 0 1.208035 -0.167390 2.120416 4 6 0 1.245889 -0.227025 3.506138 5 6 0 0.085549 -0.110607 4.272597 6 6 0 -1.121569 0.070842 3.590963 7 6 0 -1.163537 0.130463 2.207387 8 1 0 -2.111845 0.275874 1.701317 9 1 0 -2.036074 0.169044 4.164103 10 5 0 0.092720 -0.169861 5.835364 11 8 0 -1.090506 -0.023377 6.494154 12 1 0 -0.980721 -0.077161 7.448519 13 8 0 1.216718 -0.361577 6.590185 14 1 0 2.023104 -0.466486 6.081833 15 1 0 2.212241 -0.362424 3.983835 16 1 0 2.125846 -0.255986 1.549859 17 1 0 -0.801931 0.759119 -0.400954 18 1 0 0.912024 0.327884 -0.475640 19 1 0 -0.319540 -0.933865 -0.452828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504519 0.000000 3 C 2.521629 1.392051 0.000000 4 C 3.798419 2.415135 1.387521 0.000000 5 C 4.330541 2.826185 2.427979 1.395493 0.000000 6 C 3.797432 2.417896 2.765198 2.387630 1.398099 7 C 2.519844 1.394141 2.391785 2.760414 2.425577 8 H 2.714685 2.144140 3.375460 3.845083 3.404319 9 H 4.661696 3.396976 3.848907 3.370618 2.142722 10 B 5.894018 4.389756 3.878759 2.599685 1.563907 11 O 6.629134 5.160733 4.943037 3.798480 2.515160 12 H 7.559588 6.078677 5.760857 4.530189 3.350303 13 O 6.775586 5.294826 4.473993 3.087118 2.591089 14 H 6.496714 5.076208 4.055443 2.701038 2.674716 15 H 4.646787 3.383466 2.125747 1.086445 2.160930 16 H 2.721518 2.143865 1.084326 2.145273 3.405474 17 H 1.090484 2.152501 3.354950 4.520112 4.835920 18 H 1.089992 2.154223 2.659404 4.034098 4.839534 19 H 1.092704 2.148066 3.089103 4.315508 4.813677 6 7 8 9 10 6 C 0.000000 7 C 1.385496 0.000000 8 H 2.143233 1.084684 0.000000 9 H 1.083721 2.142789 2.466266 0.000000 10 B 2.563157 3.851051 4.706287 2.727588 0.000000 11 O 2.904886 4.290148 4.909580 2.521956 1.362162 12 H 3.862963 5.248427 5.868083 3.458580 1.939881 13 O 3.827519 5.011650 5.948673 4.092443 1.367436 14 H 4.047483 5.051966 6.069417 4.534149 1.968531 15 H 3.384724 3.846373 4.931028 4.285223 2.820924 16 H 3.849497 3.376645 4.273621 4.933204 4.744110 17 H 4.063409 2.707288 2.523676 4.765610 6.368286 18 H 4.553990 3.397876 3.726342 5.499429 6.383399 19 H 4.243222 2.986950 3.052240 5.047668 6.347836 11 12 13 14 15 11 O 0.000000 12 H 0.962163 0.000000 13 O 2.333856 2.376209 0.000000 14 H 3.171896 3.323006 0.959002 0.000000 15 H 4.162306 4.720214 2.790005 2.109075 0.000000 16 H 5.902973 6.669103 5.122749 4.538024 2.437834 17 H 6.945365 7.895920 7.362535 7.177009 5.437782 18 H 7.260271 8.157134 7.105918 6.698207 4.696170 19 H 7.048683 7.975110 7.231295 6.957601 5.140082 16 17 18 19 16 H 0.000000 17 H 3.661692 0.000000 18 H 2.432471 1.768949 0.000000 19 H 3.232675 1.761132 1.763315 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667956 -0.022806 0.013987 2 6 0 2.163714 -0.004850 -0.008605 3 6 0 1.461123 1.196863 -0.016167 4 6 0 0.073637 1.205296 -0.011003 5 6 0 -0.662352 0.019712 -0.000451 6 6 0 0.051855 -1.182194 0.002969 7 6 0 1.437286 -1.194759 -0.001715 8 1 0 1.969084 -2.140131 -0.002906 9 1 0 -0.497053 -2.116615 0.005988 10 5 0 -2.226029 -0.007026 0.002129 11 8 0 -2.852800 -1.216360 -0.010286 12 1 0 -3.810689 -1.125924 -0.005170 13 8 0 -3.011938 1.111901 0.017252 14 1 0 -2.525661 1.938325 0.032840 15 1 0 -0.429823 2.167995 -0.021107 16 1 0 2.007750 2.133235 -0.029230 17 1 0 4.059412 -0.849255 -0.580065 18 1 0 4.080146 0.907777 -0.376137 19 1 0 4.035568 -0.148179 1.035333 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6450948 0.7397459 0.6173188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1734651325 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000003 -0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546235071 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001936 0.000005526 0.000001264 2 6 0.000002734 -0.000003931 0.000000563 3 6 -0.000003218 -0.000000215 -0.000004702 4 6 -0.000002537 0.000007237 0.000004555 5 6 0.000005464 -0.000003574 -0.000001485 6 6 -0.000002026 0.000002697 -0.000002540 7 6 -0.000001257 0.000001581 0.000005594 8 1 -0.000000225 0.000000247 -0.000000706 9 1 -0.000000430 -0.000002655 0.000000346 10 5 -0.000005283 -0.000008331 -0.000000931 11 8 0.000000507 0.000004292 -0.000000053 12 1 0.000000632 -0.000004192 0.000000055 13 8 -0.000001416 0.000001175 0.000002945 14 1 0.000002635 -0.000001496 -0.000001378 15 1 0.000000043 -0.000002784 -0.000001248 16 1 0.000001383 0.000000929 -0.000000238 17 1 0.000000318 -0.000000656 -0.000001014 18 1 0.000001640 -0.000001120 -0.000002834 19 1 0.000002970 0.000005271 0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008331 RMS 0.000002964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004734 RMS 0.000001586 Search for a local minimum. Step number 46 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 35 36 38 39 37 40 41 42 43 44 45 46 DE= -8.14D-08 DEPred=-8.44D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 7.42D-03 DXMaxT set to 5.83D-02 ITU= 0 -1 0 0 1 -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 -1 ITU= 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 0 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00024 0.00064 0.00847 0.01268 0.01606 Eigenvalues --- 0.01633 0.01768 0.02107 0.02439 0.02703 Eigenvalues --- 0.02812 0.02834 0.02882 0.03617 0.06092 Eigenvalues --- 0.06786 0.11779 0.13580 0.14627 0.15449 Eigenvalues --- 0.15879 0.15990 0.16039 0.16138 0.16337 Eigenvalues --- 0.21472 0.21927 0.22177 0.22830 0.23267 Eigenvalues --- 0.24311 0.24710 0.29261 0.30270 0.31906 Eigenvalues --- 0.33070 0.33289 0.33350 0.33404 0.33918 Eigenvalues --- 0.34319 0.35875 0.38756 0.49251 0.50499 Eigenvalues --- 0.51126 0.56138 0.56577 0.57601 0.59950 Eigenvalues --- 0.60701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.33185480D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12863 -0.06722 -0.05844 -0.01303 0.01006 Iteration 1 RMS(Cart)= 0.00056862 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R2 2.06072 0.00000 0.00000 0.00000 0.00000 2.06071 R3 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R4 2.06491 0.00000 0.00001 -0.00001 -0.00001 2.06490 R5 2.63059 0.00000 0.00001 -0.00002 -0.00002 2.63058 R6 2.63455 0.00000 0.00000 0.00001 0.00001 2.63456 R7 2.62204 0.00000 0.00000 0.00001 0.00001 2.62205 R8 2.04908 0.00000 0.00000 0.00001 0.00000 2.04908 R9 2.63710 0.00000 0.00001 -0.00002 -0.00001 2.63709 R10 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R11 2.64202 0.00000 0.00000 0.00001 0.00001 2.64204 R12 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R13 2.61821 0.00000 0.00000 -0.00002 -0.00001 2.61819 R14 2.04794 0.00000 0.00000 0.00001 0.00000 2.04794 R15 2.04975 0.00000 0.00000 0.00001 0.00000 2.04976 R16 2.57411 0.00000 0.00000 -0.00001 -0.00001 2.57411 R17 2.58408 0.00000 0.00001 -0.00001 0.00000 2.58408 R18 1.81822 0.00000 0.00000 0.00000 0.00000 1.81823 R19 1.81225 0.00000 0.00001 0.00000 0.00000 1.81226 A1 1.93882 0.00000 0.00000 0.00002 0.00002 1.93884 A2 1.94177 0.00000 0.00000 0.00002 0.00003 1.94180 A3 1.93025 0.00000 0.00000 -0.00003 -0.00004 1.93022 A4 1.89263 0.00000 0.00000 0.00001 0.00001 1.89265 A5 1.87702 0.00000 0.00000 -0.00001 -0.00001 1.87701 A6 1.88103 0.00000 0.00000 -0.00002 -0.00002 1.88101 A7 2.11181 0.00000 0.00000 0.00001 0.00001 2.11182 A8 2.10680 0.00000 0.00000 -0.00001 -0.00001 2.10679 A9 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 A10 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A11 2.08416 0.00000 0.00000 0.00001 0.00001 2.08416 A12 2.09313 0.00000 0.00000 0.00000 -0.00001 2.09312 A13 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A14 2.05866 0.00000 0.00000 0.00000 -0.00001 2.05865 A15 2.10422 0.00000 0.00000 0.00000 0.00001 2.10422 A16 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 A17 2.14345 0.00000 0.00000 0.00000 0.00000 2.14345 A18 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A19 2.11602 0.00000 0.00000 0.00000 0.00000 2.11601 A20 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A21 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A22 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A23 2.08107 0.00000 0.00000 0.00000 -0.00001 2.08106 A24 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A25 2.06602 0.00000 -0.00001 0.00003 0.00002 2.06604 A26 2.16600 0.00000 0.00000 -0.00001 -0.00002 2.16598 A27 2.05117 0.00000 0.00001 -0.00001 0.00000 2.05117 A28 1.95475 0.00000 0.00001 -0.00002 -0.00002 1.95473 A29 1.99753 0.00000 0.00000 -0.00002 -0.00002 1.99751 D1 -2.51358 0.00000 0.00008 0.00038 0.00047 -2.51311 D2 0.64537 0.00000 0.00005 0.00041 0.00046 0.64583 D3 -0.40324 0.00000 0.00009 0.00043 0.00052 -0.40272 D4 2.75571 0.00000 0.00006 0.00045 0.00051 2.75622 D5 1.68666 0.00000 0.00009 0.00040 0.00049 1.68715 D6 -1.43758 0.00000 0.00006 0.00042 0.00049 -1.43709 D7 -3.11979 0.00000 0.00000 0.00003 0.00002 -3.11977 D8 0.02502 0.00000 -0.00001 0.00005 0.00004 0.02506 D9 0.00486 0.00000 0.00003 0.00000 0.00003 0.00489 D10 -3.13351 0.00000 0.00002 0.00002 0.00005 -3.13347 D11 3.12021 0.00000 0.00000 -0.00002 -0.00003 3.12018 D12 -0.02443 0.00000 0.00001 -0.00002 -0.00001 -0.02444 D13 -0.00449 0.00000 -0.00003 0.00000 -0.00003 -0.00453 D14 3.13406 0.00000 -0.00002 0.00000 -0.00002 3.13404 D15 -0.00193 0.00000 0.00001 0.00003 0.00003 -0.00190 D16 -3.13761 0.00000 -0.00001 0.00007 0.00005 -3.13756 D17 3.13642 0.00000 0.00001 0.00000 0.00001 3.13644 D18 0.00075 0.00000 -0.00001 0.00004 0.00003 0.00078 D19 -0.00144 0.00000 -0.00004 -0.00005 -0.00009 -0.00153 D20 -3.13895 0.00000 -0.00003 -0.00003 -0.00005 -3.13900 D21 3.13409 0.00000 -0.00002 -0.00009 -0.00011 3.13398 D22 -0.00342 0.00000 0.00000 -0.00007 -0.00007 -0.00349 D23 0.00181 0.00000 0.00003 0.00006 0.00009 0.00190 D24 -3.13618 0.00000 0.00001 0.00002 0.00003 -3.13615 D25 3.13945 0.00000 0.00002 0.00003 0.00005 3.13950 D26 0.00146 0.00000 0.00000 -0.00001 -0.00001 0.00145 D27 3.12241 0.00000 -0.00011 -0.00099 -0.00111 3.12130 D28 -0.02017 0.00000 -0.00012 -0.00093 -0.00106 -0.02123 D29 -0.01501 0.00000 -0.00010 -0.00096 -0.00107 -0.01608 D30 3.12559 0.00000 -0.00011 -0.00090 -0.00102 3.12458 D31 0.00117 0.00000 0.00000 -0.00003 -0.00003 0.00115 D32 -3.13736 0.00000 -0.00001 -0.00003 -0.00004 -3.13740 D33 3.13913 0.00000 0.00003 0.00001 0.00003 3.13916 D34 0.00059 0.00000 0.00001 0.00001 0.00002 0.00061 D35 3.13897 0.00000 -0.00002 -0.00018 -0.00021 3.13877 D36 -0.00170 0.00000 -0.00001 -0.00024 -0.00025 -0.00195 D37 -0.00733 0.00000 -0.00002 -0.00042 -0.00044 -0.00778 D38 3.13328 0.00000 -0.00003 -0.00036 -0.00040 3.13288 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003325 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-2.912543D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052674 0.047314 -0.052852 2 6 0 0.000829 0.009517 1.450238 3 6 0 1.208088 -0.166977 2.120433 4 6 0 1.245942 -0.226562 3.506164 5 6 0 0.085558 -0.110509 4.272601 6 6 0 -1.121602 0.070633 3.590949 7 6 0 -1.163569 0.130207 2.207378 8 1 0 -2.111911 0.275337 1.701287 9 1 0 -2.036143 0.168574 4.164079 10 5 0 0.092721 -0.169785 5.835369 11 8 0 -1.090354 -0.022363 6.494212 12 1 0 -0.980579 -0.076432 7.448562 13 8 0 1.216605 -0.362355 6.590144 14 1 0 2.022827 -0.468246 6.081731 15 1 0 2.212338 -0.361610 3.983873 16 1 0 2.125939 -0.255297 1.549894 17 1 0 -0.801800 0.759176 -0.401010 18 1 0 0.912075 0.327584 -0.475700 19 1 0 -0.319746 -0.933895 -0.452723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504518 0.000000 3 C 2.521628 1.392043 0.000000 4 C 3.798422 2.415133 1.387528 0.000000 5 C 4.330538 2.826184 2.427981 1.395488 0.000000 6 C 3.797426 2.417898 2.765200 2.387631 1.398105 7 C 2.519842 1.394149 2.391785 2.760412 2.425574 8 H 2.714675 2.144145 3.375458 3.845083 3.404322 9 H 4.661691 3.396982 3.848911 3.370619 2.142727 10 B 5.894016 4.389756 3.878763 2.599680 1.563908 11 O 6.629154 5.160752 4.943045 3.798474 2.515173 12 H 7.559600 6.078687 5.760853 4.530170 3.350305 13 O 6.775567 5.294812 4.473988 3.087108 2.591081 14 H 6.496663 5.076166 4.055422 2.701020 2.674685 15 H 4.646789 3.383461 2.125749 1.086446 2.160928 16 H 2.721529 2.143863 1.084328 2.145277 3.405474 17 H 1.090482 2.152515 3.354859 4.520059 4.835948 18 H 1.089997 2.154246 2.659346 4.034078 4.839569 19 H 1.092700 2.148035 3.089267 4.315609 4.813618 6 7 8 9 10 6 C 0.000000 7 C 1.385489 0.000000 8 H 2.143232 1.084686 0.000000 9 H 1.083723 2.142787 2.466269 0.000000 10 B 2.563162 3.851049 4.706291 2.727592 0.000000 11 O 2.904919 4.290173 4.909617 2.522002 1.362158 12 H 3.862990 5.248447 5.868120 3.458623 1.939867 13 O 3.827514 5.011635 5.948664 4.092438 1.367437 14 H 4.047446 5.051918 6.069372 4.534111 1.968522 15 H 3.384727 3.846371 4.931028 4.285226 2.820924 16 H 3.849502 3.376650 4.273625 4.933210 4.744110 17 H 4.063509 2.707428 2.523914 4.765758 6.368324 18 H 4.554065 3.397965 3.726459 5.499530 6.383441 19 H 4.243034 2.986718 3.051861 5.047407 6.347762 11 12 13 14 15 11 O 0.000000 12 H 0.962164 0.000000 13 O 2.333851 2.376185 0.000000 14 H 3.171883 3.322979 0.959004 0.000000 15 H 4.162291 4.720182 2.790006 2.109099 0.000000 16 H 5.902972 6.669088 5.122741 4.538010 2.437831 17 H 6.945369 7.895947 7.362610 7.177117 5.437682 18 H 7.260294 8.157163 7.105978 6.698285 4.696112 19 H 7.048732 7.975102 7.231114 6.957267 5.140267 16 17 18 19 16 H 0.000000 17 H 3.661534 0.000000 18 H 2.432334 1.768960 0.000000 19 H 3.233008 1.761118 1.763304 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667954 -0.022803 0.014062 2 6 0 2.163714 -0.004845 -0.008600 3 6 0 1.461125 1.196857 -0.016629 4 6 0 0.073632 1.205286 -0.011501 5 6 0 -0.662351 0.019709 -0.000483 6 6 0 0.051861 -1.182199 0.003333 7 6 0 1.437285 -1.194760 -0.001318 8 1 0 1.969094 -2.140129 -0.002157 9 1 0 -0.497048 -2.116620 0.006694 10 5 0 -2.226028 -0.007031 0.002139 11 8 0 -2.852822 -1.216340 -0.011128 12 1 0 -3.810708 -1.125875 -0.005725 13 8 0 -3.011922 1.111898 0.018046 14 1 0 -2.525616 1.938290 0.034561 15 1 0 -0.429826 2.167982 -0.022029 16 1 0 2.007744 2.133230 -0.030048 17 1 0 4.059462 -0.849183 -0.580050 18 1 0 4.080193 0.907834 -0.375894 19 1 0 4.035478 -0.148309 1.035419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451001 0.7397443 0.6173197 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1734625585 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546235076 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001882 0.000001655 -0.000000687 2 6 0.000000026 0.000000317 0.000000483 3 6 0.000000438 0.000000192 -0.000000927 4 6 -0.000001803 0.000000643 0.000001233 5 6 0.000001898 -0.000001669 -0.000000217 6 6 -0.000001302 0.000000272 0.000000276 7 6 -0.000001274 0.000000772 0.000000457 8 1 0.000000875 0.000000064 0.000000173 9 1 0.000000534 -0.000000555 -0.000000170 10 5 -0.000000087 0.000000115 -0.000001859 11 8 -0.000002468 -0.000001310 0.000000518 12 1 -0.000000253 -0.000002265 -0.000000178 13 8 0.000000300 -0.000001292 0.000002025 14 1 0.000001633 -0.000002218 -0.000000721 15 1 0.000000049 -0.000000661 -0.000000655 16 1 0.000000045 0.000000911 0.000000272 17 1 -0.000000296 0.000001782 -0.000000045 18 1 -0.000001609 0.000000382 0.000000889 19 1 0.000001412 0.000002866 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002783 RMS 0.000000713 Search for a local minimum. Step number 47 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 35 36 38 39 37 40 41 42 43 44 45 46 47 DE= -4.78D-09 DEPred=-2.91D-09 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.54D-03 DXMaxT set to 5.83D-02 ITU= 0 0 -1 0 0 1 -1 0 0 -1 1 1 1 -1 0 0 1 1 -1 1 ITU= -1 1 0 0 0 0 0 1 -1 0 -1 -1 0 0 0 1 1 1 1 0 ITU= 0 -1 0 1 1 1 0 Eigenvalues --- 0.00027 0.00040 0.00860 0.01334 0.01582 Eigenvalues --- 0.01620 0.01782 0.02091 0.02459 0.02777 Eigenvalues --- 0.02814 0.02831 0.02877 0.03801 0.05999 Eigenvalues --- 0.06802 0.11723 0.13412 0.14679 0.15406 Eigenvalues --- 0.15895 0.15994 0.16054 0.16233 0.16304 Eigenvalues --- 0.21437 0.21957 0.22117 0.22806 0.23255 Eigenvalues --- 0.24275 0.24698 0.29263 0.30425 0.31936 Eigenvalues --- 0.33085 0.33308 0.33358 0.33504 0.33969 Eigenvalues --- 0.34298 0.35841 0.38687 0.48939 0.50466 Eigenvalues --- 0.51111 0.56145 0.56535 0.57541 0.59936 Eigenvalues --- 0.60724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-9.74658210D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.13937 0.00073 -0.05600 -0.06843 -0.01566 Iteration 1 RMS(Cart)= 0.00042606 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84313 0.00000 0.00000 0.00001 0.00001 2.84313 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R3 2.05980 0.00000 0.00000 0.00000 -0.00001 2.05979 R4 2.06490 0.00000 0.00000 -0.00001 0.00000 2.06490 R5 2.63058 0.00000 0.00000 0.00000 0.00000 2.63058 R6 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R7 2.62205 0.00000 0.00000 0.00000 0.00000 2.62205 R8 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R9 2.63709 0.00000 0.00000 -0.00001 0.00000 2.63709 R10 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R11 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R12 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R13 2.61819 0.00000 0.00000 0.00000 0.00000 2.61820 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R16 2.57411 0.00000 0.00000 0.00001 0.00001 2.57411 R17 2.58408 0.00000 0.00001 0.00000 0.00001 2.58409 R18 1.81823 0.00000 0.00000 0.00000 0.00000 1.81823 R19 1.81226 0.00000 0.00001 0.00000 0.00001 1.81226 A1 1.93884 0.00000 0.00000 0.00000 0.00001 1.93885 A2 1.94180 0.00000 0.00001 -0.00001 0.00000 1.94180 A3 1.93022 0.00000 0.00000 0.00001 0.00001 1.93023 A4 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A5 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A6 1.88101 0.00000 -0.00001 -0.00001 -0.00002 1.88099 A7 2.11182 0.00000 0.00000 -0.00001 -0.00001 2.11181 A8 2.10679 0.00000 0.00000 0.00001 0.00001 2.10680 A9 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 A10 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A11 2.08416 0.00000 0.00000 0.00000 0.00000 2.08417 A12 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A13 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A14 2.05865 0.00000 0.00000 0.00000 -0.00001 2.05865 A15 2.10422 0.00000 0.00000 0.00000 0.00001 2.10423 A16 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 A17 2.14345 0.00000 0.00000 0.00000 0.00000 2.14345 A18 2.08986 0.00000 0.00000 0.00000 0.00000 2.08985 A19 2.11601 0.00000 0.00000 0.00000 0.00000 2.11601 A20 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A21 2.09286 0.00000 0.00000 0.00000 0.00000 2.09287 A22 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A23 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A24 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A25 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A26 2.16598 0.00000 -0.00001 0.00000 0.00000 2.16598 A27 2.05117 0.00000 0.00001 0.00000 0.00001 2.05117 A28 1.95473 0.00000 0.00000 -0.00001 0.00000 1.95473 A29 1.99751 0.00000 -0.00001 0.00000 -0.00001 1.99750 D1 -2.51311 0.00000 0.00012 -0.00043 -0.00031 -2.51342 D2 0.64583 0.00000 0.00008 -0.00042 -0.00033 0.64550 D3 -0.40272 0.00000 0.00013 -0.00043 -0.00030 -0.40302 D4 2.75622 0.00000 0.00010 -0.00042 -0.00032 2.75590 D5 1.68715 0.00000 0.00012 -0.00044 -0.00032 1.68683 D6 -1.43709 0.00000 0.00009 -0.00043 -0.00034 -1.43743 D7 -3.11977 0.00000 -0.00001 -0.00001 -0.00001 -3.11978 D8 0.02506 0.00000 0.00000 0.00001 0.00001 0.02507 D9 0.00489 0.00000 0.00002 -0.00002 0.00000 0.00489 D10 -3.13347 0.00000 0.00003 -0.00001 0.00003 -3.13344 D11 3.12018 0.00000 0.00000 0.00003 0.00003 3.12021 D12 -0.02444 0.00000 0.00001 0.00003 0.00004 -0.02440 D13 -0.00453 0.00000 -0.00003 0.00004 0.00001 -0.00451 D14 3.13404 0.00000 -0.00002 0.00004 0.00002 3.13406 D15 -0.00190 0.00000 0.00001 -0.00001 0.00000 -0.00190 D16 -3.13756 0.00000 0.00002 0.00004 0.00006 -3.13750 D17 3.13644 0.00000 0.00000 -0.00002 -0.00002 3.13641 D18 0.00078 0.00000 0.00001 0.00002 0.00004 0.00082 D19 -0.00153 0.00000 -0.00004 0.00002 -0.00002 -0.00155 D20 -3.13900 0.00000 -0.00001 0.00002 0.00000 -3.13899 D21 3.13398 0.00000 -0.00005 -0.00003 -0.00008 3.13389 D22 -0.00349 0.00000 -0.00002 -0.00003 -0.00005 -0.00355 D23 0.00190 0.00000 0.00004 0.00000 0.00004 0.00194 D24 -3.13615 0.00000 0.00002 0.00001 0.00003 -3.13612 D25 3.13950 0.00000 0.00001 0.00000 0.00002 3.13952 D26 0.00145 0.00000 -0.00001 0.00001 0.00000 0.00146 D27 3.12130 0.00000 -0.00033 -0.00037 -0.00070 3.12060 D28 -0.02123 0.00000 -0.00034 -0.00040 -0.00074 -0.02196 D29 -0.01608 0.00000 -0.00030 -0.00037 -0.00067 -0.01675 D30 3.12458 0.00000 -0.00031 -0.00039 -0.00071 3.12387 D31 0.00115 0.00000 -0.00001 -0.00003 -0.00004 0.00111 D32 -3.13740 0.00000 -0.00001 -0.00003 -0.00004 -3.13744 D33 3.13916 0.00000 0.00001 -0.00004 -0.00003 3.13913 D34 0.00061 0.00000 0.00001 -0.00004 -0.00003 0.00058 D35 3.13877 0.00000 -0.00005 -0.00007 -0.00012 3.13865 D36 -0.00195 0.00000 -0.00004 -0.00004 -0.00009 -0.00203 D37 -0.00778 0.00000 -0.00013 -0.00022 -0.00036 -0.00813 D38 3.13288 0.00000 -0.00014 -0.00025 -0.00039 3.13249 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002538 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-8.011367D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,18) 1.09 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3941 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R12 R(5,10) 1.5639 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3855 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0847 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3622 -DE/DX = 0.0 ! ! R17 R(10,13) 1.3674 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9622 -DE/DX = 0.0 ! ! R19 R(13,14) 0.959 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.0876 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.257 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5934 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.4406 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.5446 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.7739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9985 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.71 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2842 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6591 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.4137 -DE/DX = 0.0 ! ! A12 A(4,3,16) 119.927 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4838 -DE/DX = 0.0 ! ! A14 A(3,4,15) 117.9522 -DE/DX = 0.0 ! ! A15 A(5,4,15) 120.5632 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.449 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.8106 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.7399 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2386 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.8488 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.9122 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.8846 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2362 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8789 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.3752 -DE/DX = 0.0 ! ! A26 A(5,10,13) 124.1017 -DE/DX = 0.0 ! ! A27 A(11,10,13) 117.5231 -DE/DX = 0.0 ! ! A28 A(10,11,12) 111.998 -DE/DX = 0.0 ! ! A29 A(10,13,14) 114.4488 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -143.9905 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) 37.0035 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -23.074 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 157.92 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 96.6667 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -82.3393 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.7496 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 1.4361 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.28 -DE/DX = 0.0 ! ! D10 D(7,2,3,16) -179.5343 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.7732 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.4001 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2593 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.5674 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1088 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -179.7688 -DE/DX = 0.0 ! ! D17 D(16,3,4,5) 179.7045 -DE/DX = 0.0 ! ! D18 D(16,3,4,15) 0.0446 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0875 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.8514 -DE/DX = 0.0 ! ! D21 D(15,4,5,6) 179.5636 -DE/DX = 0.0 ! ! D22 D(15,4,5,10) -0.2002 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1088 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.6882 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.8802 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0832 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 178.8375 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) -1.2163 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -0.9211 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 179.0251 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0658 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7598 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.8606 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.035 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.8381 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) -0.1117 -DE/DX = 0.0 ! ! D37 D(5,10,13,14) -0.4456 -DE/DX = 0.0 ! ! D38 D(11,10,13,14) 179.501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052674 0.047314 -0.052852 2 6 0 0.000829 0.009517 1.450238 3 6 0 1.208088 -0.166977 2.120433 4 6 0 1.245942 -0.226562 3.506164 5 6 0 0.085558 -0.110509 4.272601 6 6 0 -1.121602 0.070633 3.590949 7 6 0 -1.163569 0.130207 2.207378 8 1 0 -2.111911 0.275337 1.701287 9 1 0 -2.036143 0.168574 4.164079 10 5 0 0.092721 -0.169785 5.835369 11 8 0 -1.090354 -0.022363 6.494212 12 1 0 -0.980579 -0.076432 7.448562 13 8 0 1.216605 -0.362355 6.590144 14 1 0 2.022827 -0.468246 6.081731 15 1 0 2.212338 -0.361610 3.983873 16 1 0 2.125939 -0.255297 1.549894 17 1 0 -0.801800 0.759176 -0.401010 18 1 0 0.912075 0.327584 -0.475700 19 1 0 -0.319746 -0.933895 -0.452723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504518 0.000000 3 C 2.521628 1.392043 0.000000 4 C 3.798422 2.415133 1.387528 0.000000 5 C 4.330538 2.826184 2.427981 1.395488 0.000000 6 C 3.797426 2.417898 2.765200 2.387631 1.398105 7 C 2.519842 1.394149 2.391785 2.760412 2.425574 8 H 2.714675 2.144145 3.375458 3.845083 3.404322 9 H 4.661691 3.396982 3.848911 3.370619 2.142727 10 B 5.894016 4.389756 3.878763 2.599680 1.563908 11 O 6.629154 5.160752 4.943045 3.798474 2.515173 12 H 7.559600 6.078687 5.760853 4.530170 3.350305 13 O 6.775567 5.294812 4.473988 3.087108 2.591081 14 H 6.496663 5.076166 4.055422 2.701020 2.674685 15 H 4.646789 3.383461 2.125749 1.086446 2.160928 16 H 2.721529 2.143863 1.084328 2.145277 3.405474 17 H 1.090482 2.152515 3.354859 4.520059 4.835948 18 H 1.089997 2.154246 2.659346 4.034078 4.839569 19 H 1.092700 2.148035 3.089267 4.315609 4.813618 6 7 8 9 10 6 C 0.000000 7 C 1.385489 0.000000 8 H 2.143232 1.084686 0.000000 9 H 1.083723 2.142787 2.466269 0.000000 10 B 2.563162 3.851049 4.706291 2.727592 0.000000 11 O 2.904919 4.290173 4.909617 2.522002 1.362158 12 H 3.862990 5.248447 5.868120 3.458623 1.939867 13 O 3.827514 5.011635 5.948664 4.092438 1.367437 14 H 4.047446 5.051918 6.069372 4.534111 1.968522 15 H 3.384727 3.846371 4.931028 4.285226 2.820924 16 H 3.849502 3.376650 4.273625 4.933210 4.744110 17 H 4.063509 2.707428 2.523914 4.765758 6.368324 18 H 4.554065 3.397965 3.726459 5.499530 6.383441 19 H 4.243034 2.986718 3.051861 5.047407 6.347762 11 12 13 14 15 11 O 0.000000 12 H 0.962164 0.000000 13 O 2.333851 2.376185 0.000000 14 H 3.171883 3.322979 0.959004 0.000000 15 H 4.162291 4.720182 2.790006 2.109099 0.000000 16 H 5.902972 6.669088 5.122741 4.538010 2.437831 17 H 6.945369 7.895947 7.362610 7.177117 5.437682 18 H 7.260294 8.157163 7.105978 6.698285 4.696112 19 H 7.048732 7.975102 7.231114 6.957267 5.140267 16 17 18 19 16 H 0.000000 17 H 3.661534 0.000000 18 H 2.432334 1.768960 0.000000 19 H 3.233008 1.761118 1.763304 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667954 -0.022803 0.014062 2 6 0 2.163714 -0.004845 -0.008600 3 6 0 1.461125 1.196857 -0.016629 4 6 0 0.073632 1.205286 -0.011501 5 6 0 -0.662351 0.019709 -0.000483 6 6 0 0.051861 -1.182199 0.003333 7 6 0 1.437285 -1.194760 -0.001318 8 1 0 1.969094 -2.140129 -0.002157 9 1 0 -0.497048 -2.116620 0.006694 10 5 0 -2.226028 -0.007031 0.002139 11 8 0 -2.852822 -1.216340 -0.011128 12 1 0 -3.810708 -1.125875 -0.005725 13 8 0 -3.011922 1.111898 0.018046 14 1 0 -2.525616 1.938290 0.034561 15 1 0 -0.429826 2.167982 -0.022029 16 1 0 2.007744 2.133230 -0.030048 17 1 0 4.059462 -0.849183 -0.580050 18 1 0 4.080193 0.907834 -0.375894 19 1 0 4.035478 -0.148309 1.035419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451001 0.7397443 0.6173197 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63571 -19.62820 -10.55481 -10.54856 -10.54094 Alpha occ. eigenvalues -- -10.54054 -10.53830 -10.53590 -10.52409 -7.07775 Alpha occ. eigenvalues -- -1.16562 -1.12860 -0.96627 -0.87374 -0.84501 Alpha occ. eigenvalues -- -0.78071 -0.69438 -0.67397 -0.64820 -0.62729 Alpha occ. eigenvalues -- -0.57632 -0.53392 -0.52461 -0.49859 -0.49449 Alpha occ. eigenvalues -- -0.48867 -0.47661 -0.45546 -0.45183 -0.43917 Alpha occ. eigenvalues -- -0.42447 -0.40300 -0.39687 -0.38122 -0.30941 Alpha occ. eigenvalues -- -0.30013 Alpha virt. eigenvalues -- -0.00202 -0.00096 0.01542 0.01615 0.01755 Alpha virt. eigenvalues -- 0.03319 0.03405 0.03825 0.04703 0.05299 Alpha virt. eigenvalues -- 0.06553 0.06926 0.08744 0.09327 0.09719 Alpha virt. eigenvalues -- 0.10851 0.10950 0.12602 0.13373 0.13546 Alpha virt. eigenvalues -- 0.14638 0.15050 0.15342 0.15491 0.15785 Alpha virt. eigenvalues -- 0.16483 0.17288 0.18541 0.19048 0.19463 Alpha virt. eigenvalues -- 0.19873 0.20798 0.21751 0.22094 0.22431 Alpha virt. eigenvalues -- 0.22669 0.23737 0.24172 0.24261 0.24689 Alpha virt. eigenvalues -- 0.25308 0.25830 0.26046 0.26455 0.27560 Alpha virt. eigenvalues -- 0.28209 0.28727 0.29247 0.30133 0.31732 Alpha virt. eigenvalues -- 0.33003 0.33982 0.35220 0.36587 0.37295 Alpha virt. eigenvalues -- 0.38234 0.40908 0.42711 0.43065 0.45628 Alpha virt. eigenvalues -- 0.46981 0.48207 0.49208 0.49566 0.49990 Alpha virt. eigenvalues -- 0.51421 0.52610 0.52905 0.54238 0.55187 Alpha virt. eigenvalues -- 0.56746 0.57602 0.57956 0.58468 0.58619 Alpha virt. eigenvalues -- 0.58961 0.60449 0.62621 0.64276 0.64316 Alpha virt. eigenvalues -- 0.64933 0.65478 0.65577 0.67123 0.68176 Alpha virt. eigenvalues -- 0.69345 0.70547 0.70593 0.71497 0.73200 Alpha virt. eigenvalues -- 0.73228 0.75032 0.76195 0.78163 0.78870 Alpha virt. eigenvalues -- 0.81198 0.81386 0.82106 0.84192 0.85036 Alpha virt. eigenvalues -- 0.86968 0.87702 0.88324 0.89637 0.91371 Alpha virt. eigenvalues -- 0.92130 0.94593 0.94862 0.96148 0.97274 Alpha virt. eigenvalues -- 0.99784 1.01220 1.02425 1.04976 1.07258 Alpha virt. eigenvalues -- 1.09044 1.11194 1.12936 1.13335 1.13858 Alpha virt. eigenvalues -- 1.15752 1.16115 1.20319 1.22221 1.23593 Alpha virt. eigenvalues -- 1.24779 1.25760 1.27176 1.29026 1.30405 Alpha virt. eigenvalues -- 1.31941 1.32396 1.35364 1.36751 1.37900 Alpha virt. eigenvalues -- 1.38785 1.39797 1.41424 1.43107 1.45312 Alpha virt. eigenvalues -- 1.46861 1.50111 1.52890 1.55914 1.60285 Alpha virt. eigenvalues -- 1.61895 1.63278 1.65475 1.67235 1.68623 Alpha virt. eigenvalues -- 1.71284 1.72442 1.74995 1.76505 1.76702 Alpha virt. eigenvalues -- 1.78620 1.82254 1.82412 1.83484 1.84646 Alpha virt. eigenvalues -- 1.86248 1.87032 1.94139 1.98991 2.00072 Alpha virt. eigenvalues -- 2.02768 2.04506 2.05142 2.08229 2.09826 Alpha virt. eigenvalues -- 2.11086 2.15014 2.16941 2.22359 2.25668 Alpha virt. eigenvalues -- 2.28922 2.31448 2.36889 2.39162 2.39711 Alpha virt. eigenvalues -- 2.42352 2.43462 2.44116 2.48410 2.50608 Alpha virt. eigenvalues -- 2.53135 2.57253 2.62609 2.63560 2.65931 Alpha virt. eigenvalues -- 2.68186 2.71527 2.73473 2.75265 2.77245 Alpha virt. eigenvalues -- 2.77753 2.79367 2.81404 2.84310 2.85082 Alpha virt. eigenvalues -- 2.86676 2.92910 2.93764 2.94287 2.97668 Alpha virt. eigenvalues -- 2.98717 3.00014 3.02759 3.09264 3.10554 Alpha virt. eigenvalues -- 3.14486 3.15294 3.16481 3.18737 3.19422 Alpha virt. eigenvalues -- 3.20719 3.23250 3.29110 3.31568 3.32812 Alpha virt. eigenvalues -- 3.33918 3.35433 3.39259 3.40584 3.43169 Alpha virt. eigenvalues -- 3.46962 3.48211 3.49407 3.51345 3.54059 Alpha virt. eigenvalues -- 3.56867 3.58672 3.60825 3.61855 3.64310 Alpha virt. eigenvalues -- 3.65110 3.65722 3.66237 3.68281 3.71993 Alpha virt. eigenvalues -- 3.76773 3.78888 3.82911 3.83650 3.86840 Alpha virt. eigenvalues -- 3.90697 3.91966 3.97674 3.99035 4.06590 Alpha virt. eigenvalues -- 4.08685 4.10753 4.13686 4.22261 4.27034 Alpha virt. eigenvalues -- 4.33302 4.52185 4.54286 4.69012 4.82321 Alpha virt. eigenvalues -- 4.89312 5.10733 5.13297 5.30959 5.49074 Alpha virt. eigenvalues -- 5.55351 5.87358 5.99467 6.79054 6.83271 Alpha virt. eigenvalues -- 6.98222 6.99427 6.99704 7.03024 7.21327 Alpha virt. eigenvalues -- 7.30462 7.34600 7.40393 15.15511 23.77881 Alpha virt. eigenvalues -- 24.02748 24.13170 24.16971 24.18851 24.21903 Alpha virt. eigenvalues -- 24.29657 50.08602 50.15139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.052643 -0.669237 0.186588 0.042339 -0.106754 -0.291547 2 C -0.669237 6.819642 -0.271542 0.255781 -1.377060 0.478417 3 C 0.186588 -0.271542 9.162131 -1.512710 0.170027 -1.559545 4 C 0.042339 0.255781 -1.512710 10.593071 -0.453459 -2.465733 5 C -0.106754 -1.377060 0.170027 -0.453459 8.896730 -0.502588 6 C -0.291547 0.478417 -1.559545 -2.465733 -0.502588 12.099395 7 C 0.228179 -0.007943 0.052217 -0.671869 -0.609121 -2.278437 8 H 0.001770 0.005866 0.018431 -0.015042 -0.005619 0.048984 9 H 0.003459 0.018686 -0.016608 0.032947 -0.041728 0.375364 10 B -0.005825 0.034550 -0.077765 0.095915 0.215312 0.106182 11 O -0.001007 -0.007768 0.021085 -0.058516 0.206468 -0.108160 12 H -0.000093 -0.001097 0.003781 0.037143 0.027415 -0.055489 13 O 0.000298 -0.004221 0.025164 -0.300361 0.139000 0.107065 14 H -0.000102 0.000455 0.070260 0.043297 -0.048739 -0.037860 15 H 0.002349 -0.002897 -0.039476 0.331237 -0.006575 0.040113 16 H 0.004063 0.004179 0.283816 0.058532 -0.005869 -0.003590 17 H 0.434834 -0.123878 -0.089406 -0.002686 0.002780 0.031803 18 H 0.450145 -0.156794 0.122426 0.038659 0.002731 0.001291 19 H 0.359042 0.066357 -0.015369 0.000419 -0.001144 -0.003900 7 8 9 10 11 12 1 C 0.228179 0.001770 0.003459 -0.005825 -0.001007 -0.000093 2 C -0.007943 0.005866 0.018686 0.034550 -0.007768 -0.001097 3 C 0.052217 0.018431 -0.016608 -0.077765 0.021085 0.003781 4 C -0.671869 -0.015042 0.032947 0.095915 -0.058516 0.037143 5 C -0.609121 -0.005619 -0.041728 0.215312 0.206468 0.027415 6 C -2.278437 0.048984 0.375364 0.106182 -0.108160 -0.055489 7 C 9.474028 0.284374 -0.028890 -0.052085 0.047729 -0.027630 8 H 0.284374 0.534768 -0.004234 0.000675 0.000138 0.000000 9 H -0.028890 -0.004234 0.515028 -0.001851 -0.001723 -0.000416 10 B -0.052085 0.000675 -0.001851 3.341351 0.249346 0.013692 11 O 0.047729 0.000138 -0.001723 0.249346 8.010786 0.237037 12 H -0.027630 0.000000 -0.000416 0.013692 0.237037 0.465175 13 O 0.071112 -0.000022 0.000968 0.219817 -0.008931 -0.015081 14 H -0.015465 0.000003 -0.000045 -0.002379 0.007508 0.002059 15 H -0.012369 0.000102 -0.000272 0.009992 0.000768 -0.000091 16 H -0.001133 -0.000301 0.000071 0.000497 -0.000013 0.000000 17 H 0.112608 0.001465 -0.000025 0.000013 0.000000 0.000000 18 H -0.090395 0.000074 0.000013 -0.000006 0.000001 0.000000 19 H -0.045832 0.000659 0.000002 -0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000298 -0.000102 0.002349 0.004063 0.434834 0.450145 2 C -0.004221 0.000455 -0.002897 0.004179 -0.123878 -0.156794 3 C 0.025164 0.070260 -0.039476 0.283816 -0.089406 0.122426 4 C -0.300361 0.043297 0.331237 0.058532 -0.002686 0.038659 5 C 0.139000 -0.048739 -0.006575 -0.005869 0.002780 0.002731 6 C 0.107065 -0.037860 0.040113 -0.003590 0.031803 0.001291 7 C 0.071112 -0.015465 -0.012369 -0.001133 0.112608 -0.090395 8 H -0.000022 0.000003 0.000102 -0.000301 0.001465 0.000074 9 H 0.000968 -0.000045 -0.000272 0.000071 -0.000025 0.000013 10 B 0.219817 -0.002379 0.009992 0.000497 0.000013 -0.000006 11 O -0.008931 0.007508 0.000768 -0.000013 0.000000 0.000001 12 H -0.015081 0.002059 -0.000091 0.000000 0.000000 0.000000 13 O 8.071069 0.277374 -0.009559 0.000013 0.000001 -0.000001 14 H 0.277374 0.424334 0.010757 0.000011 0.000000 0.000000 15 H -0.009559 0.010757 0.593551 -0.004841 0.000017 -0.000035 16 H 0.000013 0.000011 -0.004841 0.537429 0.000065 0.002394 17 H 0.000001 0.000000 0.000017 0.000065 0.529554 -0.025912 18 H -0.000001 0.000000 -0.000035 0.002394 -0.025912 0.527450 19 H 0.000000 0.000000 0.000010 0.000449 -0.030187 -0.026192 19 1 C 0.359042 2 C 0.066357 3 C -0.015369 4 C 0.000419 5 C -0.001144 6 C -0.003900 7 C -0.045832 8 H 0.000659 9 H 0.000002 10 B -0.000003 11 O 0.000000 12 H 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000010 16 H 0.000449 17 H -0.030187 18 H -0.026192 19 H 0.515897 Mulliken charges: 1 1 C -0.691143 2 C 0.938506 3 C -0.533505 4 C -0.048964 5 C -0.501806 6 C 0.018235 7 C -0.429076 8 H 0.127908 9 H 0.149252 10 B 0.852571 11 O -0.594748 12 H 0.313595 13 O -0.573704 14 H 0.268531 15 H 0.087220 16 H 0.124229 17 H 0.158955 18 H 0.154152 19 H 0.179791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198245 2 C 0.938506 3 C -0.409275 4 C 0.038256 5 C -0.501806 6 C 0.167488 7 C -0.301168 10 B 0.852571 11 O -0.281153 13 O -0.305173 Electronic spatial extent (au): = 1769.3245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0394 Y= 1.1762 Z= 0.0617 Tot= 1.5709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5729 YY= -53.8410 ZZ= -62.6370 XY= -0.6186 XZ= 0.0384 YZ= -0.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7774 YY= 2.5093 ZZ= -6.2867 XY= -0.6186 XZ= 0.0384 YZ= -0.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5528 YYY= 12.9235 ZZZ= 0.8333 XYY= -5.4580 XXY= -11.8852 XXZ= 0.2773 XZZ= -7.5978 YZZ= -0.3994 YYZ= -0.4340 XYZ= -0.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1669.5475 YYYY= -391.1881 ZZZZ= -76.5205 XXXY= 80.8703 XXXZ= 0.7003 YYYX= -29.7973 YYYZ= 0.3417 ZZZX= 2.9125 ZZZY= 0.1696 XXYY= -355.0195 XXZZ= -320.3549 YYZZ= -93.1677 XXYZ= 0.0469 YYXZ= -3.3195 ZZXY= -1.0029 N-N= 4.741734625585D+02 E-N=-1.993095444873D+03 KE= 4.459121575680D+02 B after Tr= -0.066061 0.048411 0.007277 Rot= 0.997671 0.000241 -0.006508 0.067904 Ang= 7.82 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 B,5,B9,4,A8,3,D7,0 O,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 O,10,B12,5,A11,4,D10,0 H,13,B13,10,A12,5,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,7,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.50451761 B2=1.39204286 B3=1.38752804 B4=1.39548781 B5=1.39810471 B6=1.38548905 B7=1.0846862 B8=1.08372272 B9=1.56390797 B10=1.3621578 B11=0.96216375 B12=1.36743735 B13=0.95900432 B14=1.08644573 B15=1.08432761 B16=1.09048192 B17=1.08999693 B18=1.09270017 A1=120.99854409 A2=120.65906776 A3=121.48375484 A4=117.4490178 A5=121.23863587 A6=119.8789314 A7=118.84881603 A8=122.81062376 A9=118.37517982 A10=111.99802802 A11=124.10167863 A12=114.44880579 A13=117.95220968 A14=119.41369824 A15=111.08763357 A16=111.25696659 A17=110.59335954 D1=-178.74961188 D2=-0.10883001 D3=-0.08754873 D4=0.10876699 D5=-179.75979007 D6=-179.68815276 D7=-179.85136626 D8=178.83750009 D9=179.83810257 D10=-1.21627014 D11=-0.4456363 D12=-179.76875153 D13=-179.53432683 D14=-143.99050837 D15=-23.07395355 D16=96.66674908 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\C7H9B1O2\ZDANOVSKAIA\18 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. p- tolueneboronic acid\\0,1\C,-0.0173745495,0.0396405914,-0.0537133527\C, 0.0361285659,0.0018442906,1.449377493\C,1.2433868468,-0.1746501583,2.1 195718481\C,1.2812416992,-0.2342349934,3.5053029661\C,0.1208572501,-0. 1181819867,4.2717400863\C,-1.0863028912,0.06295985,3.5900885597\C,-1.1 282699277,0.1225340217,2.20651724\H,-2.0766120672,0.2676644755,1.70042 58538\H,-2.0008437469,0.1609008286,4.1632181385\B,0.1280204397,-0.1774 583581,5.8345078682\O,-1.0550545641,-0.0300361428,6.4933508694\H,-0.94 52799289,-0.0841051629,7.4477015166\O,1.2519046447,-0.3700282484,6.589 283357\H,2.0581260482,-0.4759186051,6.0808705709\H,2.2476373793,-0.369 2827355,3.9830118922\H,2.1612381463,-0.2629702476,1.5490327071\H,-0.76 65004725,0.7515027837,-0.401870474\H,0.9473747062,0.3199114269,-0.4765 61352\H,-0.2844471258,-0.9415676549,-0.4535836913\\Version=EM64L-G09Re vD.01\State=1-A\HF=-447.5462351\RMSD=5.394e-09\RMSF=1.153e-06\Dipole=0 .4465198,-0.0689326,-0.4217158\Quadrupole=1.7744842,-4.5504089,2.77592 48,-0.8655105,0.4491826,-0.2966721\PG=C01 [X(C7H9B1O2)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 9 hours 50 minutes 30.2 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:51:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" ------------------------- 14. p-tolueneboronic acid ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0526737689,0.0473136076,-0.0528524919 C,0,0.0008293465,0.0095173068,1.4502383537 C,0,1.2080876274,-0.1669771422,2.1204327088 C,0,1.2459424798,-0.2265619772,3.5061638268 C,0,0.0855580307,-0.1105089705,4.2726009471 C,0,-1.1216021106,0.0706328662,3.5909494205 C,0,-1.1635691472,0.1302070379,2.2073781008 H,0,-2.1119112866,0.2753374917,1.7012867146 H,0,-2.0361429664,0.1685738448,4.1640789992 B,0,0.0927212203,-0.1697853419,5.8353687289 O,0,-1.0903537835,-0.0223631266,6.4942117301 H,0,-0.9805791483,-0.0764321467,7.4485623773 O,0,1.2166054253,-0.3623552322,6.5901442177 H,0,2.0228268288,-0.468245589,6.0817314317 H,0,2.2123381598,-0.3616097194,3.9838727529 H,0,2.1259389269,-0.2552972315,1.5498935678 H,0,-0.801799692,0.7591757999,-0.4010096132 H,0,0.9120754868,0.3275844431,-0.4757004912 H,0,-0.3197463452,-0.9338946387,-0.4527228306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3941 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3875 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3981 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.5639 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3855 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3622 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.3674 calculate D2E/DX2 analytically ! ! R18 R(11,12) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(13,14) 0.959 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.0876 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.257 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.5934 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.4406 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.5446 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.7739 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9985 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.71 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2842 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6591 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 119.4137 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 119.927 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.4838 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 117.9522 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 120.5632 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.449 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 122.8106 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.7399 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.2386 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.8488 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.9122 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.8846 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2362 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8789 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.3752 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 124.1017 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 117.5231 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 111.998 calculate D2E/DX2 analytically ! ! A29 A(10,13,14) 114.4488 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -143.9905 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) 37.0035 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -23.074 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 157.92 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 96.6667 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -82.3393 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.7496 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 1.4361 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.28 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,16) -179.5343 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.7732 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.4001 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.2593 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.5674 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.1088 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,15) -179.7688 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,5) 179.7045 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,15) 0.0446 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0875 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.8514 calculate D2E/DX2 analytically ! ! D21 D(15,4,5,6) 179.5636 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,10) -0.2002 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1088 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.6882 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.8802 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0832 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 178.8375 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,13) -1.2163 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -0.9211 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) 179.0251 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0658 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.7598 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.8606 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.035 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 179.8381 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,12) -0.1117 calculate D2E/DX2 analytically ! ! D37 D(5,10,13,14) -0.4456 calculate D2E/DX2 analytically ! ! D38 D(11,10,13,14) 179.501 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052674 0.047314 -0.052852 2 6 0 0.000829 0.009517 1.450238 3 6 0 1.208088 -0.166977 2.120433 4 6 0 1.245942 -0.226562 3.506164 5 6 0 0.085558 -0.110509 4.272601 6 6 0 -1.121602 0.070633 3.590949 7 6 0 -1.163569 0.130207 2.207378 8 1 0 -2.111911 0.275337 1.701287 9 1 0 -2.036143 0.168574 4.164079 10 5 0 0.092721 -0.169785 5.835369 11 8 0 -1.090354 -0.022363 6.494212 12 1 0 -0.980579 -0.076432 7.448562 13 8 0 1.216605 -0.362355 6.590144 14 1 0 2.022827 -0.468246 6.081731 15 1 0 2.212338 -0.361610 3.983873 16 1 0 2.125939 -0.255297 1.549894 17 1 0 -0.801800 0.759176 -0.401010 18 1 0 0.912075 0.327584 -0.475700 19 1 0 -0.319746 -0.933895 -0.452723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504518 0.000000 3 C 2.521628 1.392043 0.000000 4 C 3.798422 2.415133 1.387528 0.000000 5 C 4.330538 2.826184 2.427981 1.395488 0.000000 6 C 3.797426 2.417898 2.765200 2.387631 1.398105 7 C 2.519842 1.394149 2.391785 2.760412 2.425574 8 H 2.714675 2.144145 3.375458 3.845083 3.404322 9 H 4.661691 3.396982 3.848911 3.370619 2.142727 10 B 5.894016 4.389756 3.878763 2.599680 1.563908 11 O 6.629154 5.160752 4.943045 3.798474 2.515173 12 H 7.559600 6.078687 5.760853 4.530170 3.350305 13 O 6.775567 5.294812 4.473988 3.087108 2.591081 14 H 6.496663 5.076166 4.055422 2.701020 2.674685 15 H 4.646789 3.383461 2.125749 1.086446 2.160928 16 H 2.721529 2.143863 1.084328 2.145277 3.405474 17 H 1.090482 2.152515 3.354859 4.520059 4.835948 18 H 1.089997 2.154246 2.659346 4.034078 4.839569 19 H 1.092700 2.148035 3.089267 4.315609 4.813618 6 7 8 9 10 6 C 0.000000 7 C 1.385489 0.000000 8 H 2.143232 1.084686 0.000000 9 H 1.083723 2.142787 2.466269 0.000000 10 B 2.563162 3.851049 4.706291 2.727592 0.000000 11 O 2.904919 4.290173 4.909617 2.522002 1.362158 12 H 3.862990 5.248447 5.868120 3.458623 1.939867 13 O 3.827514 5.011635 5.948664 4.092438 1.367437 14 H 4.047446 5.051918 6.069372 4.534111 1.968522 15 H 3.384727 3.846371 4.931028 4.285226 2.820924 16 H 3.849502 3.376650 4.273625 4.933210 4.744110 17 H 4.063509 2.707428 2.523914 4.765758 6.368324 18 H 4.554065 3.397965 3.726459 5.499530 6.383441 19 H 4.243034 2.986718 3.051861 5.047407 6.347762 11 12 13 14 15 11 O 0.000000 12 H 0.962164 0.000000 13 O 2.333851 2.376185 0.000000 14 H 3.171883 3.322979 0.959004 0.000000 15 H 4.162291 4.720182 2.790006 2.109099 0.000000 16 H 5.902972 6.669088 5.122741 4.538010 2.437831 17 H 6.945369 7.895947 7.362610 7.177117 5.437682 18 H 7.260294 8.157163 7.105978 6.698285 4.696112 19 H 7.048732 7.975102 7.231114 6.957267 5.140267 16 17 18 19 16 H 0.000000 17 H 3.661534 0.000000 18 H 2.432334 1.768960 0.000000 19 H 3.233008 1.761118 1.763304 0.000000 Stoichiometry C7H9BO2 Framework group C1[X(C7H9BO2)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.667954 -0.022803 0.014062 2 6 0 2.163714 -0.004845 -0.008600 3 6 0 1.461125 1.196857 -0.016629 4 6 0 0.073632 1.205286 -0.011501 5 6 0 -0.662351 0.019709 -0.000483 6 6 0 0.051861 -1.182199 0.003333 7 6 0 1.437285 -1.194760 -0.001318 8 1 0 1.969094 -2.140129 -0.002157 9 1 0 -0.497048 -2.116620 0.006694 10 5 0 -2.226028 -0.007031 0.002139 11 8 0 -2.852822 -1.216340 -0.011128 12 1 0 -3.810708 -1.125875 -0.005725 13 8 0 -3.011922 1.111898 0.018046 14 1 0 -2.525616 1.938290 0.034561 15 1 0 -0.429826 2.167982 -0.022029 16 1 0 2.007744 2.133230 -0.030048 17 1 0 4.059462 -0.849183 -0.580050 18 1 0 4.080193 0.907834 -0.375894 19 1 0 4.035478 -0.148309 1.035419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6451001 0.7397443 0.6173197 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 344 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.1734625585 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.09D-06 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "/scratch/webmo-13362/124453/Gau-2653.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -447.546235076 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 324 NOA= 36 NOB= 36 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.16243920D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.73D-14 1.67D-09 XBig12= 8.42D+01 5.82D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.73D-14 1.67D-09 XBig12= 1.30D+01 7.86D-01. 57 vectors produced by pass 2 Test12= 1.73D-14 1.67D-09 XBig12= 2.06D-01 9.56D-02. 57 vectors produced by pass 3 Test12= 1.73D-14 1.67D-09 XBig12= 1.75D-03 4.56D-03. 57 vectors produced by pass 4 Test12= 1.73D-14 1.67D-09 XBig12= 1.36D-05 3.78D-04. 57 vectors produced by pass 5 Test12= 1.73D-14 1.67D-09 XBig12= 7.50D-08 2.70D-05. 44 vectors produced by pass 6 Test12= 1.73D-14 1.67D-09 XBig12= 3.08D-10 1.42D-06. 17 vectors produced by pass 7 Test12= 1.73D-14 1.67D-09 XBig12= 4.45D-12 3.24D-07. 14 vectors produced by pass 8 Test12= 1.73D-14 1.67D-09 XBig12= 5.18D-13 9.72D-08. 13 vectors produced by pass 9 Test12= 1.73D-14 1.67D-09 XBig12= 3.24D-14 1.92D-08. 8 vectors produced by pass 10 Test12= 1.73D-14 1.67D-09 XBig12= 1.24D-15 5.07D-09. 8 vectors produced by pass 11 Test12= 1.73D-14 1.67D-09 XBig12= 6.48D-16 3.94D-09. 8 vectors produced by pass 12 Test12= 1.73D-14 1.67D-09 XBig12= 2.49D-15 9.44D-09. 8 vectors produced by pass 13 Test12= 1.73D-14 1.67D-09 XBig12= 3.61D-15 7.72D-09. 8 vectors produced by pass 14 Test12= 1.73D-14 1.67D-09 XBig12= 2.84D-15 6.45D-09. 8 vectors produced by pass 15 Test12= 1.73D-14 1.67D-09 XBig12= 4.55D-15 6.86D-09. 8 vectors produced by pass 16 Test12= 1.73D-14 1.67D-09 XBig12= 3.02D-15 6.52D-09. 8 vectors produced by pass 17 Test12= 1.73D-14 1.67D-09 XBig12= 2.07D-15 5.21D-09. 8 vectors produced by pass 18 Test12= 1.73D-14 1.67D-09 XBig12= 1.39D-15 4.91D-09. 8 vectors produced by pass 19 Test12= 1.73D-14 1.67D-09 XBig12= 1.42D-15 4.44D-09. 8 vectors produced by pass 20 Test12= 1.73D-14 1.67D-09 XBig12= 2.69D-15 5.63D-09. 3 vectors produced by pass 21 Test12= 1.73D-14 1.67D-09 XBig12= 8.66D-16 2.63D-09. 3 vectors produced by pass 22 Test12= 1.73D-14 1.67D-09 XBig12= 1.76D-15 4.10D-09. 3 vectors produced by pass 23 Test12= 1.73D-14 1.67D-09 XBig12= 7.19D-16 2.69D-09. 3 vectors produced by pass 24 Test12= 1.73D-14 1.67D-09 XBig12= 9.15D-16 3.19D-09. 3 vectors produced by pass 25 Test12= 1.73D-14 1.67D-09 XBig12= 1.34D-15 3.60D-09. 3 vectors produced by pass 26 Test12= 1.73D-14 1.67D-09 XBig12= 7.54D-16 2.70D-09. 3 vectors produced by pass 27 Test12= 1.73D-14 1.67D-09 XBig12= 6.45D-16 2.79D-09. 3 vectors produced by pass 28 Test12= 1.73D-14 1.67D-09 XBig12= 7.88D-16 2.65D-09. 3 vectors produced by pass 29 Test12= 1.73D-14 1.67D-09 XBig12= 1.38D-15 3.84D-09. 3 vectors produced by pass 30 Test12= 1.73D-14 1.67D-09 XBig12= 2.39D-15 6.01D-09. 3 vectors produced by pass 31 Test12= 1.73D-14 1.67D-09 XBig12= 1.06D-15 3.19D-09. 3 vectors produced by pass 32 Test12= 1.73D-14 1.67D-09 XBig12= 1.44D-15 3.83D-09. 3 vectors produced by pass 33 Test12= 1.73D-14 1.67D-09 XBig12= 1.14D-15 3.88D-09. 3 vectors produced by pass 34 Test12= 1.73D-14 1.67D-09 XBig12= 1.13D-15 2.99D-09. 3 vectors produced by pass 35 Test12= 1.73D-14 1.67D-09 XBig12= 1.26D-15 3.29D-09. 2 vectors produced by pass 36 Test12= 1.73D-14 1.67D-09 XBig12= 1.04D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 565 with 60 vectors. Isotropic polarizability for W= 0.000000 99.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63571 -19.62820 -10.55481 -10.54856 -10.54094 Alpha occ. eigenvalues -- -10.54054 -10.53830 -10.53590 -10.52409 -7.07775 Alpha occ. eigenvalues -- -1.16562 -1.12860 -0.96627 -0.87374 -0.84501 Alpha occ. eigenvalues -- -0.78071 -0.69438 -0.67397 -0.64820 -0.62729 Alpha occ. eigenvalues -- -0.57632 -0.53392 -0.52461 -0.49859 -0.49449 Alpha occ. eigenvalues -- -0.48867 -0.47661 -0.45546 -0.45183 -0.43917 Alpha occ. eigenvalues -- -0.42447 -0.40300 -0.39687 -0.38122 -0.30941 Alpha occ. eigenvalues -- -0.30013 Alpha virt. eigenvalues -- -0.00202 -0.00096 0.01542 0.01615 0.01755 Alpha virt. eigenvalues -- 0.03319 0.03405 0.03825 0.04703 0.05299 Alpha virt. eigenvalues -- 0.06553 0.06926 0.08744 0.09327 0.09719 Alpha virt. eigenvalues -- 0.10851 0.10950 0.12602 0.13373 0.13546 Alpha virt. eigenvalues -- 0.14638 0.15050 0.15342 0.15491 0.15785 Alpha virt. eigenvalues -- 0.16483 0.17288 0.18541 0.19048 0.19463 Alpha virt. eigenvalues -- 0.19873 0.20798 0.21751 0.22094 0.22431 Alpha virt. eigenvalues -- 0.22669 0.23737 0.24172 0.24261 0.24689 Alpha virt. eigenvalues -- 0.25308 0.25830 0.26046 0.26455 0.27560 Alpha virt. eigenvalues -- 0.28209 0.28727 0.29247 0.30133 0.31732 Alpha virt. eigenvalues -- 0.33003 0.33982 0.35220 0.36587 0.37295 Alpha virt. eigenvalues -- 0.38234 0.40908 0.42711 0.43065 0.45628 Alpha virt. eigenvalues -- 0.46981 0.48207 0.49208 0.49566 0.49990 Alpha virt. eigenvalues -- 0.51421 0.52610 0.52905 0.54238 0.55187 Alpha virt. eigenvalues -- 0.56746 0.57602 0.57956 0.58468 0.58619 Alpha virt. eigenvalues -- 0.58961 0.60449 0.62621 0.64276 0.64316 Alpha virt. eigenvalues -- 0.64933 0.65478 0.65577 0.67123 0.68176 Alpha virt. eigenvalues -- 0.69345 0.70547 0.70593 0.71497 0.73200 Alpha virt. eigenvalues -- 0.73228 0.75032 0.76195 0.78163 0.78870 Alpha virt. eigenvalues -- 0.81198 0.81386 0.82106 0.84192 0.85036 Alpha virt. eigenvalues -- 0.86968 0.87702 0.88324 0.89637 0.91371 Alpha virt. eigenvalues -- 0.92130 0.94593 0.94862 0.96148 0.97274 Alpha virt. eigenvalues -- 0.99784 1.01220 1.02425 1.04976 1.07258 Alpha virt. eigenvalues -- 1.09044 1.11194 1.12936 1.13335 1.13858 Alpha virt. eigenvalues -- 1.15752 1.16115 1.20319 1.22221 1.23593 Alpha virt. eigenvalues -- 1.24779 1.25760 1.27176 1.29026 1.30405 Alpha virt. eigenvalues -- 1.31941 1.32396 1.35364 1.36751 1.37900 Alpha virt. eigenvalues -- 1.38785 1.39797 1.41424 1.43107 1.45312 Alpha virt. eigenvalues -- 1.46861 1.50111 1.52890 1.55914 1.60285 Alpha virt. eigenvalues -- 1.61895 1.63278 1.65475 1.67235 1.68623 Alpha virt. eigenvalues -- 1.71284 1.72442 1.74995 1.76505 1.76702 Alpha virt. eigenvalues -- 1.78620 1.82254 1.82412 1.83484 1.84646 Alpha virt. eigenvalues -- 1.86248 1.87032 1.94139 1.98991 2.00072 Alpha virt. eigenvalues -- 2.02768 2.04506 2.05142 2.08229 2.09826 Alpha virt. eigenvalues -- 2.11086 2.15014 2.16941 2.22359 2.25668 Alpha virt. eigenvalues -- 2.28922 2.31448 2.36889 2.39162 2.39711 Alpha virt. eigenvalues -- 2.42352 2.43462 2.44116 2.48410 2.50608 Alpha virt. eigenvalues -- 2.53135 2.57253 2.62609 2.63560 2.65931 Alpha virt. eigenvalues -- 2.68186 2.71527 2.73473 2.75265 2.77245 Alpha virt. eigenvalues -- 2.77753 2.79367 2.81404 2.84310 2.85082 Alpha virt. eigenvalues -- 2.86676 2.92910 2.93764 2.94287 2.97668 Alpha virt. eigenvalues -- 2.98717 3.00014 3.02759 3.09264 3.10554 Alpha virt. eigenvalues -- 3.14486 3.15294 3.16481 3.18737 3.19422 Alpha virt. eigenvalues -- 3.20719 3.23250 3.29110 3.31568 3.32812 Alpha virt. eigenvalues -- 3.33918 3.35433 3.39259 3.40584 3.43169 Alpha virt. eigenvalues -- 3.46962 3.48211 3.49407 3.51345 3.54059 Alpha virt. eigenvalues -- 3.56867 3.58672 3.60825 3.61855 3.64310 Alpha virt. eigenvalues -- 3.65110 3.65722 3.66237 3.68281 3.71993 Alpha virt. eigenvalues -- 3.76773 3.78888 3.82911 3.83650 3.86840 Alpha virt. eigenvalues -- 3.90697 3.91966 3.97674 3.99035 4.06590 Alpha virt. eigenvalues -- 4.08685 4.10753 4.13686 4.22261 4.27034 Alpha virt. eigenvalues -- 4.33302 4.52185 4.54286 4.69012 4.82321 Alpha virt. eigenvalues -- 4.89312 5.10733 5.13297 5.30959 5.49074 Alpha virt. eigenvalues -- 5.55351 5.87358 5.99467 6.79054 6.83271 Alpha virt. eigenvalues -- 6.98222 6.99427 6.99704 7.03024 7.21327 Alpha virt. eigenvalues -- 7.30462 7.34600 7.40393 15.15511 23.77881 Alpha virt. eigenvalues -- 24.02748 24.13170 24.16971 24.18851 24.21903 Alpha virt. eigenvalues -- 24.29657 50.08602 50.15139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.052643 -0.669237 0.186588 0.042339 -0.106754 -0.291547 2 C -0.669237 6.819641 -0.271542 0.255781 -1.377060 0.478417 3 C 0.186588 -0.271542 9.162132 -1.512710 0.170027 -1.559545 4 C 0.042339 0.255781 -1.512710 10.593070 -0.453459 -2.465733 5 C -0.106754 -1.377060 0.170027 -0.453459 8.896729 -0.502588 6 C -0.291547 0.478417 -1.559545 -2.465733 -0.502588 12.099395 7 C 0.228179 -0.007943 0.052217 -0.671869 -0.609121 -2.278437 8 H 0.001770 0.005866 0.018431 -0.015042 -0.005619 0.048984 9 H 0.003459 0.018686 -0.016608 0.032947 -0.041728 0.375364 10 B -0.005825 0.034550 -0.077765 0.095915 0.215312 0.106182 11 O -0.001007 -0.007768 0.021085 -0.058516 0.206468 -0.108160 12 H -0.000093 -0.001097 0.003781 0.037143 0.027415 -0.055489 13 O 0.000298 -0.004221 0.025164 -0.300361 0.139000 0.107065 14 H -0.000102 0.000455 0.070260 0.043296 -0.048739 -0.037860 15 H 0.002349 -0.002897 -0.039476 0.331237 -0.006575 0.040113 16 H 0.004063 0.004179 0.283816 0.058532 -0.005869 -0.003590 17 H 0.434834 -0.123878 -0.089406 -0.002686 0.002780 0.031803 18 H 0.450144 -0.156794 0.122426 0.038659 0.002731 0.001291 19 H 0.359042 0.066357 -0.015369 0.000419 -0.001144 -0.003900 7 8 9 10 11 12 1 C 0.228179 0.001770 0.003459 -0.005825 -0.001007 -0.000093 2 C -0.007943 0.005866 0.018686 0.034550 -0.007768 -0.001097 3 C 0.052217 0.018431 -0.016608 -0.077765 0.021085 0.003781 4 C -0.671869 -0.015042 0.032947 0.095915 -0.058516 0.037143 5 C -0.609121 -0.005619 -0.041728 0.215312 0.206468 0.027415 6 C -2.278437 0.048984 0.375364 0.106182 -0.108160 -0.055489 7 C 9.474028 0.284374 -0.028890 -0.052085 0.047729 -0.027630 8 H 0.284374 0.534768 -0.004234 0.000675 0.000138 0.000000 9 H -0.028890 -0.004234 0.515028 -0.001851 -0.001723 -0.000416 10 B -0.052085 0.000675 -0.001851 3.341351 0.249346 0.013692 11 O 0.047729 0.000138 -0.001723 0.249346 8.010786 0.237037 12 H -0.027630 0.000000 -0.000416 0.013692 0.237037 0.465175 13 O 0.071112 -0.000022 0.000968 0.219817 -0.008931 -0.015081 14 H -0.015465 0.000003 -0.000045 -0.002379 0.007508 0.002059 15 H -0.012369 0.000102 -0.000272 0.009992 0.000768 -0.000091 16 H -0.001133 -0.000301 0.000071 0.000497 -0.000013 0.000000 17 H 0.112608 0.001465 -0.000025 0.000013 0.000000 0.000000 18 H -0.090395 0.000074 0.000013 -0.000006 0.000001 0.000000 19 H -0.045832 0.000659 0.000002 -0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000298 -0.000102 0.002349 0.004063 0.434834 0.450144 2 C -0.004221 0.000455 -0.002897 0.004179 -0.123878 -0.156794 3 C 0.025164 0.070260 -0.039476 0.283816 -0.089406 0.122426 4 C -0.300361 0.043296 0.331237 0.058532 -0.002686 0.038659 5 C 0.139000 -0.048739 -0.006575 -0.005869 0.002780 0.002731 6 C 0.107065 -0.037860 0.040113 -0.003590 0.031803 0.001291 7 C 0.071112 -0.015465 -0.012369 -0.001133 0.112608 -0.090395 8 H -0.000022 0.000003 0.000102 -0.000301 0.001465 0.000074 9 H 0.000968 -0.000045 -0.000272 0.000071 -0.000025 0.000013 10 B 0.219817 -0.002379 0.009992 0.000497 0.000013 -0.000006 11 O -0.008931 0.007508 0.000768 -0.000013 0.000000 0.000001 12 H -0.015081 0.002059 -0.000091 0.000000 0.000000 0.000000 13 O 8.071069 0.277374 -0.009559 0.000013 0.000001 -0.000001 14 H 0.277374 0.424334 0.010757 0.000011 0.000000 0.000000 15 H -0.009559 0.010757 0.593551 -0.004841 0.000017 -0.000035 16 H 0.000013 0.000011 -0.004841 0.537429 0.000065 0.002394 17 H 0.000001 0.000000 0.000017 0.000065 0.529554 -0.025912 18 H -0.000001 0.000000 -0.000035 0.002394 -0.025912 0.527450 19 H 0.000000 0.000000 0.000010 0.000449 -0.030187 -0.026192 19 1 C 0.359042 2 C 0.066357 3 C -0.015369 4 C 0.000419 5 C -0.001144 6 C -0.003900 7 C -0.045832 8 H 0.000659 9 H 0.000002 10 B -0.000003 11 O 0.000000 12 H 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000010 16 H 0.000449 17 H -0.030187 18 H -0.026192 19 H 0.515897 Mulliken charges: 1 1 C -0.691143 2 C 0.938506 3 C -0.533505 4 C -0.048964 5 C -0.501806 6 C 0.018235 7 C -0.429076 8 H 0.127908 9 H 0.149252 10 B 0.852572 11 O -0.594748 12 H 0.313595 13 O -0.573704 14 H 0.268531 15 H 0.087220 16 H 0.124229 17 H 0.158955 18 H 0.154152 19 H 0.179791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198245 2 C 0.938506 3 C -0.409276 4 C 0.038256 5 C -0.501806 6 C 0.167488 7 C -0.301169 10 B 0.852572 11 O -0.281153 13 O -0.305173 APT charges: 1 1 C 0.022053 2 C 0.123392 3 C -0.135488 4 C 0.031114 5 C -0.394469 6 C 0.015468 7 C -0.114028 8 H 0.035307 9 H 0.060612 10 B 1.404532 11 O -0.853557 12 H 0.311605 13 O -0.860377 14 H 0.318283 15 H 0.011786 16 H 0.035542 17 H -0.001299 18 H -0.000803 19 H -0.009675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010277 2 C 0.123392 3 C -0.099946 4 C 0.042900 5 C -0.394469 6 C 0.076080 7 C -0.078721 10 B 1.404532 11 O -0.541951 13 O -0.542094 Electronic spatial extent (au): = 1769.3245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0394 Y= 1.1762 Z= 0.0617 Tot= 1.5709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5729 YY= -53.8410 ZZ= -62.6370 XY= -0.6186 XZ= 0.0384 YZ= -0.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7774 YY= 2.5093 ZZ= -6.2867 XY= -0.6186 XZ= 0.0384 YZ= -0.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5528 YYY= 12.9235 ZZZ= 0.8333 XYY= -5.4580 XXY= -11.8852 XXZ= 0.2773 XZZ= -7.5978 YZZ= -0.3994 YYZ= -0.4340 XYZ= -0.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1669.5476 YYYY= -391.1880 ZZZZ= -76.5205 XXXY= 80.8703 XXXZ= 0.7003 YYYX= -29.7973 YYYZ= 0.3417 ZZZX= 2.9125 ZZZY= 0.1696 XXYY= -355.0195 XXZZ= -320.3549 YYZZ= -93.1677 XXYZ= 0.0469 YYXZ= -3.3195 ZZXY= -1.0029 N-N= 4.741734625585D+02 E-N=-1.993095447194D+03 KE= 4.459121589324D+02 Exact polarizability: 135.592 -0.041 102.581 0.330 -0.142 61.561 Approx polarizability: 150.605 0.139 138.853 0.352 -0.217 83.438 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6374 -0.0009 -0.0008 -0.0007 6.9962 22.1870 Low frequencies --- 31.8321 55.3208 96.1824 Diagonal vibrational polarizability: 17.2429270 14.5759873 122.9220018 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.7108 54.5284 96.1528 Red. masses -- 4.4405 1.0587 3.8221 Frc consts -- 0.0022 0.0019 0.0208 IR Inten -- 2.8330 0.2893 0.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 0.00 0.28 2 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.18 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.19 6 6 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.19 7 6 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.10 8 1 0.00 0.00 -0.29 0.00 -0.01 -0.05 0.00 0.00 -0.06 9 1 0.00 0.00 -0.25 0.00 0.00 -0.05 0.00 0.00 -0.22 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.16 12 1 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 0.32 13 8 -0.01 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 0.13 14 1 -0.01 0.01 -0.59 0.00 0.00 0.02 0.01 0.00 0.03 15 1 0.00 0.01 0.34 0.00 0.00 0.02 0.00 0.00 -0.21 16 1 0.00 0.00 0.30 0.00 -0.01 0.02 0.00 0.00 -0.03 17 1 0.00 0.01 -0.05 0.02 -0.32 0.51 0.11 0.13 0.18 18 1 0.00 0.01 0.00 0.00 -0.20 -0.47 0.07 0.08 0.55 19 1 0.01 -0.03 -0.03 -0.03 0.59 0.12 -0.20 -0.22 0.32 4 5 6 A A A Frequencies -- 162.5245 256.6450 317.4583 Red. masses -- 4.7885 3.8907 5.9290 Frc consts -- 0.0745 0.1510 0.3521 IR Inten -- 2.1635 0.3206 4.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.21 0.00 -0.01 0.00 0.16 0.24 -0.02 0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 -0.20 0.21 0.01 -0.01 3 6 0.09 0.03 0.00 0.00 0.00 -0.20 0.13 -0.03 -0.01 4 6 0.08 0.15 -0.01 0.00 0.00 0.08 0.10 -0.03 0.00 5 6 0.00 0.19 0.00 0.00 0.00 0.28 -0.01 0.01 0.01 6 6 -0.08 0.15 0.00 0.00 0.00 0.09 0.10 0.05 0.00 7 6 -0.10 0.03 0.00 0.00 -0.01 -0.19 0.13 0.05 -0.01 8 1 -0.17 -0.01 0.00 0.00 0.00 -0.27 0.08 0.01 -0.01 9 1 -0.15 0.19 0.00 0.00 0.00 0.14 0.17 0.01 0.00 10 5 0.01 0.04 0.00 0.01 0.00 0.13 -0.14 -0.01 0.01 11 8 0.25 -0.09 0.00 0.01 0.00 -0.05 -0.30 0.07 0.00 12 1 0.23 -0.30 0.00 0.01 0.00 -0.31 -0.28 0.29 -0.02 13 8 -0.22 -0.12 0.01 0.00 0.00 -0.07 -0.31 -0.10 0.00 14 1 -0.37 -0.03 -0.01 0.00 0.00 0.05 -0.48 0.01 -0.02 15 1 0.13 0.18 0.00 0.00 0.00 0.13 0.14 -0.01 0.01 16 1 0.16 -0.01 0.00 0.00 0.00 -0.29 0.08 0.00 -0.02 17 1 -0.13 -0.30 0.04 0.19 0.04 0.25 0.22 -0.03 0.01 18 1 0.12 -0.29 -0.03 0.10 0.04 0.37 0.26 -0.03 0.01 19 1 -0.03 -0.23 0.01 -0.35 -0.06 0.28 0.22 -0.03 0.01 7 8 9 A A A Frequencies -- 337.1793 402.7826 438.5769 Red. masses -- 2.9876 2.3382 4.2387 Frc consts -- 0.2001 0.2235 0.4804 IR Inten -- 2.4037 11.6679 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.23 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 2 6 0.00 -0.16 0.00 0.00 -0.01 0.03 0.00 0.10 0.01 3 6 0.04 -0.15 0.00 0.00 0.00 0.17 -0.09 0.04 0.00 4 6 0.06 -0.03 0.00 0.00 0.00 -0.18 -0.10 -0.16 -0.01 5 6 0.00 0.02 -0.01 0.00 0.00 0.03 0.01 -0.18 0.00 6 6 -0.05 -0.03 -0.01 0.00 0.00 0.15 0.10 -0.17 0.00 7 6 -0.04 -0.15 0.01 0.00 0.00 -0.18 0.10 0.03 0.00 8 1 -0.11 -0.19 0.02 -0.01 -0.01 -0.42 0.24 0.11 -0.01 9 1 -0.12 0.01 -0.01 0.00 0.00 0.33 0.21 -0.24 -0.01 10 5 0.00 0.10 0.00 0.00 0.00 0.00 0.01 0.18 0.01 11 8 0.11 0.05 0.00 0.00 0.00 0.01 0.19 0.13 0.00 12 1 0.10 -0.06 0.00 0.00 -0.01 0.13 0.17 -0.09 -0.03 13 8 -0.12 0.03 0.00 -0.01 0.00 -0.04 -0.17 0.10 0.01 14 1 -0.21 0.09 -0.02 0.00 -0.01 0.46 -0.38 0.22 -0.06 15 1 0.11 0.00 0.01 0.00 0.00 -0.50 -0.24 -0.24 -0.01 16 1 0.10 -0.19 -0.01 0.00 0.00 0.33 -0.22 0.12 0.00 17 1 0.32 0.40 -0.05 -0.01 0.01 -0.02 -0.19 -0.18 0.02 18 1 -0.33 0.40 0.04 -0.01 0.01 -0.02 0.18 -0.18 -0.03 19 1 0.06 0.32 -0.01 0.04 0.01 -0.02 -0.02 -0.14 0.00 10 11 12 A A A Frequencies -- 459.0781 476.2340 509.8370 Red. masses -- 1.7248 1.5647 3.8688 Frc consts -- 0.2142 0.2091 0.5925 IR Inten -- 23.2226 119.4429 31.2758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.20 0.01 -0.01 2 6 -0.01 0.00 -0.14 0.00 0.00 -0.14 -0.13 0.00 0.02 3 6 0.00 0.00 0.06 0.00 0.00 0.00 0.02 0.07 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.09 0.05 0.08 -0.01 5 6 0.01 0.00 -0.09 0.00 0.00 -0.08 0.17 0.00 0.01 6 6 0.00 0.00 0.13 0.01 -0.01 0.04 0.05 -0.07 -0.01 7 6 0.00 0.00 -0.03 0.01 0.00 0.04 0.02 -0.08 0.00 8 1 0.01 0.00 0.05 0.01 0.00 0.20 0.12 -0.02 -0.02 9 1 0.00 0.00 0.36 0.01 -0.01 0.15 -0.05 -0.01 -0.05 10 5 0.01 0.00 -0.06 0.00 0.01 -0.11 0.22 -0.01 0.01 11 8 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.06 0.17 0.00 12 1 0.00 0.03 -0.01 0.00 0.00 0.53 -0.02 0.67 -0.01 13 8 0.00 -0.01 0.09 -0.01 0.00 -0.04 -0.03 -0.21 -0.01 14 1 -0.02 0.02 -0.81 -0.01 -0.01 0.69 -0.39 0.00 0.08 15 1 0.00 0.00 0.15 0.00 0.00 0.24 -0.05 0.02 -0.04 16 1 0.01 0.00 0.27 0.00 0.00 0.10 0.13 0.00 -0.03 17 1 0.08 0.00 0.07 0.09 0.00 0.07 -0.20 0.01 -0.01 18 1 0.05 0.01 0.08 0.06 0.00 0.08 -0.21 0.01 -0.01 19 1 -0.18 0.00 0.07 -0.18 -0.01 0.07 -0.18 0.01 -0.01 13 14 15 A A A Frequencies -- 571.8312 654.5062 666.6080 Red. masses -- 1.2589 6.9461 3.9636 Frc consts -- 0.2425 1.7531 1.0377 IR Inten -- 11.5979 0.3792 99.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.06 0.00 -0.02 0.00 -0.02 2 6 0.00 0.00 -0.07 0.00 0.12 0.00 -0.01 0.00 -0.10 3 6 0.00 0.00 0.04 0.29 0.21 0.00 0.02 0.01 0.09 4 6 0.00 0.00 -0.02 0.29 -0.22 0.00 0.02 0.00 -0.12 5 6 0.00 0.00 -0.08 0.01 -0.12 0.00 0.01 0.00 -0.04 6 6 0.00 0.00 -0.01 -0.28 -0.22 0.01 0.01 -0.01 -0.11 7 6 0.00 0.00 0.03 -0.27 0.21 0.00 0.01 0.00 0.08 8 1 0.00 0.00 0.17 -0.15 0.28 -0.02 0.02 0.01 0.43 9 1 0.00 0.00 0.08 -0.18 -0.28 0.00 0.01 -0.01 0.08 10 5 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 -0.01 0.44 11 8 0.00 0.00 0.07 -0.01 -0.02 0.00 -0.01 -0.01 -0.14 12 1 0.00 0.01 -0.89 -0.01 -0.02 -0.02 -0.01 -0.05 0.55 13 8 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.10 14 1 0.00 -0.01 0.32 0.04 -0.03 0.01 0.01 0.01 -0.14 15 1 0.00 0.00 0.07 0.15 -0.29 0.00 0.02 0.00 0.11 16 1 0.00 0.00 0.18 0.18 0.28 -0.02 0.03 0.01 0.43 17 1 0.04 0.00 0.02 0.04 0.09 -0.02 0.04 0.00 0.02 18 1 0.03 0.00 0.02 -0.07 0.09 0.01 0.01 0.00 0.02 19 1 -0.08 0.00 0.02 0.01 0.08 0.00 -0.12 0.01 0.02 16 17 18 A A A Frequencies -- 672.9887 749.3717 830.4105 Red. masses -- 4.2591 2.7691 2.2656 Frc consts -- 1.1365 0.9162 0.9205 IR Inten -- 14.4628 22.7341 8.5100 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.01 0.01 0.00 0.00 0.04 -0.10 0.00 -0.03 2 6 0.08 0.00 -0.01 -0.01 0.00 0.18 0.03 0.00 -0.02 3 6 -0.14 -0.07 0.00 0.00 0.01 -0.15 0.01 -0.10 0.06 4 6 -0.15 -0.05 0.00 0.00 0.01 0.08 0.04 -0.12 0.11 5 6 -0.08 -0.01 -0.01 0.01 0.00 -0.22 -0.06 0.00 -0.13 6 6 -0.16 0.03 0.00 0.00 -0.01 0.11 0.04 0.12 0.05 7 6 -0.15 0.09 0.00 0.00 -0.01 -0.15 0.01 0.10 0.03 8 1 -0.28 0.01 0.05 0.01 0.00 -0.14 -0.07 0.07 -0.34 9 1 -0.15 0.03 0.06 0.00 0.00 0.51 0.15 0.06 -0.14 10 5 0.17 0.00 0.04 0.00 0.00 0.12 0.01 0.00 0.08 11 8 0.06 0.14 -0.01 0.00 -0.01 -0.03 0.02 0.03 -0.01 12 1 0.09 0.49 0.04 0.00 -0.02 0.00 0.02 0.08 0.00 13 8 0.08 -0.16 -0.01 0.00 0.01 -0.03 0.01 -0.03 -0.02 14 1 -0.17 -0.02 0.02 0.00 0.00 0.10 0.01 -0.03 -0.02 15 1 -0.16 -0.05 0.06 0.00 0.01 0.60 0.14 -0.08 -0.46 16 1 -0.28 0.02 0.05 0.02 0.00 -0.07 -0.07 -0.07 -0.60 17 1 0.27 0.00 0.00 -0.19 0.01 -0.10 -0.02 -0.02 0.06 18 1 0.26 0.00 0.00 -0.12 -0.01 -0.11 -0.06 0.02 0.08 19 1 0.28 0.00 0.00 0.32 0.00 -0.08 -0.30 0.00 0.05 19 20 21 A A A Frequencies -- 835.4779 870.7692 970.9399 Red. masses -- 2.5669 1.2649 1.3576 Frc consts -- 1.0557 0.5651 0.7541 IR Inten -- 8.4039 1.7978 0.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 2 6 -0.03 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 3 6 -0.01 0.13 0.06 0.00 0.00 0.04 0.00 0.01 0.12 4 6 -0.05 0.15 0.10 0.00 0.00 0.06 0.00 0.00 -0.12 5 6 0.07 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.03 6 6 -0.05 -0.14 0.04 0.00 0.00 -0.08 0.00 0.00 -0.03 7 6 -0.01 -0.13 0.03 0.00 0.00 -0.10 0.00 0.00 0.01 8 1 0.07 -0.08 -0.27 0.01 0.01 0.70 0.00 0.00 -0.07 9 1 -0.19 -0.07 -0.13 0.01 0.00 0.51 0.00 0.00 0.19 10 5 -0.01 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.02 11 8 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.04 -0.03 0.00 0.00 -0.03 -0.01 0.01 0.03 15 1 -0.17 0.08 -0.48 0.00 -0.01 -0.36 0.00 0.01 0.65 16 1 0.06 0.08 -0.56 0.00 0.00 -0.29 -0.02 0.00 -0.68 17 1 0.25 0.00 0.06 -0.04 0.01 -0.03 0.10 -0.01 0.05 18 1 0.20 0.01 0.07 -0.05 0.00 -0.03 0.04 0.02 0.07 19 1 -0.01 0.01 0.04 0.08 0.01 -0.02 -0.14 0.02 0.03 22 23 24 A A A Frequencies -- 1000.5240 1010.5476 1012.9169 Red. masses -- 1.4830 1.3683 1.4491 Frc consts -- 0.8747 0.8233 0.8760 IR Inten -- 92.7561 0.3274 20.6344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.14 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.04 0.01 3 6 0.01 0.01 0.00 0.00 0.00 -0.03 0.00 0.07 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 0.00 5 6 -0.04 0.02 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 -0.14 0.03 0.01 0.01 7 6 0.02 -0.06 0.00 0.00 0.00 0.10 0.02 0.04 0.00 8 1 0.05 -0.05 0.00 -0.01 0.00 -0.56 0.06 0.06 0.01 9 1 -0.05 -0.01 0.01 0.01 0.00 0.77 0.11 -0.04 -0.04 10 5 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 11 8 0.04 0.11 0.00 0.00 0.00 0.00 0.02 0.06 0.00 12 1 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 13 8 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 14 1 0.73 -0.50 -0.02 0.01 -0.01 -0.01 0.27 -0.19 -0.01 15 1 0.12 0.06 0.01 -0.01 0.00 -0.12 -0.08 -0.01 0.00 16 1 0.01 0.01 -0.02 0.00 0.01 0.15 -0.02 0.09 0.03 17 1 -0.23 -0.08 0.03 0.07 -0.01 0.03 0.55 0.17 -0.06 18 1 0.27 -0.07 -0.02 0.01 0.01 0.04 -0.59 0.15 0.05 19 1 -0.03 -0.11 -0.01 -0.09 0.01 0.02 0.08 0.26 0.02 25 26 27 A A A Frequencies -- 1035.3309 1047.1855 1065.7524 Red. masses -- 1.5136 2.5127 1.5946 Frc consts -- 0.9559 1.6234 1.0671 IR Inten -- 147.7704 11.1893 8.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.15 2 6 0.01 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 -0.15 3 6 -0.02 -0.05 0.00 0.03 0.19 -0.01 0.00 0.02 0.05 4 6 -0.01 0.04 0.00 0.02 -0.16 0.00 0.01 -0.02 -0.01 5 6 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.03 0.16 0.00 0.01 0.02 -0.01 7 6 -0.01 0.06 0.00 0.03 -0.18 -0.01 0.00 -0.01 0.05 8 1 0.07 0.11 0.00 -0.23 -0.33 0.05 -0.03 -0.03 -0.20 9 1 0.07 -0.10 -0.01 -0.16 0.27 -0.02 -0.01 0.03 0.03 10 5 0.03 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 11 8 0.03 -0.09 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 12 1 0.10 0.84 0.01 0.07 0.53 0.01 0.00 0.04 0.00 13 8 -0.08 0.08 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 14 1 0.38 -0.18 -0.01 0.06 -0.01 0.00 0.02 -0.01 0.00 15 1 0.09 0.10 0.00 -0.22 -0.29 -0.01 -0.03 -0.04 0.01 16 1 0.01 -0.07 0.00 -0.21 0.33 0.05 -0.03 0.03 -0.20 17 1 0.06 0.02 -0.01 0.11 -0.01 0.04 -0.37 0.11 -0.26 18 1 -0.08 0.02 0.01 0.05 0.01 0.05 -0.27 -0.07 -0.29 19 1 0.00 0.03 0.00 -0.07 0.01 0.01 0.68 -0.01 -0.11 28 29 30 A A A Frequencies -- 1141.2759 1150.3527 1221.6349 Red. masses -- 2.2589 1.5468 1.1431 Frc consts -- 1.7335 1.2060 1.0051 IR Inten -- 23.2700 42.1776 5.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 2 6 -0.02 0.01 0.00 0.01 0.02 0.00 -0.06 0.00 0.00 3 6 -0.13 -0.06 0.00 -0.04 0.00 0.00 0.03 -0.02 0.00 4 6 0.08 -0.07 0.00 0.06 -0.01 0.00 -0.03 -0.04 0.00 5 6 0.24 0.02 0.00 -0.11 0.04 0.00 0.01 0.00 0.00 6 6 -0.02 0.05 0.00 -0.09 -0.04 0.00 -0.02 0.04 0.00 7 6 -0.02 0.04 0.00 0.11 -0.04 0.00 0.03 0.02 0.00 8 1 0.05 0.08 0.00 0.60 0.22 -0.01 0.45 0.26 -0.01 9 1 -0.46 0.31 0.00 -0.33 0.09 0.00 -0.35 0.24 0.00 10 5 0.08 0.01 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 11 8 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.08 -0.37 -0.01 0.02 0.15 0.00 0.01 0.03 0.00 13 8 -0.07 0.04 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 14 1 0.26 -0.14 -0.01 -0.19 0.11 0.01 0.04 -0.03 0.00 15 1 0.07 -0.09 0.00 0.42 0.19 0.00 -0.39 -0.23 0.00 16 1 -0.54 0.17 0.01 -0.33 0.17 0.01 0.49 -0.29 -0.01 17 1 0.07 0.00 0.00 0.05 0.02 -0.02 0.06 0.02 0.00 18 1 -0.01 0.01 0.02 -0.09 0.01 0.01 0.07 -0.02 0.00 19 1 0.01 0.02 0.01 0.01 0.04 0.00 0.04 0.00 0.00 31 32 33 A A A Frequencies -- 1254.2296 1308.4604 1349.8230 Red. masses -- 2.6289 6.5165 1.3490 Frc consts -- 2.4366 6.5734 1.4481 IR Inten -- 2.8783 11.6571 1.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.01 -0.07 0.00 0.00 -0.04 0.00 2 6 0.31 0.01 0.00 -0.03 0.28 0.00 -0.01 0.13 0.00 3 6 0.08 -0.01 0.00 0.15 -0.16 0.00 0.00 0.00 0.00 4 6 -0.11 0.05 0.00 -0.15 -0.16 0.00 -0.05 -0.03 0.00 5 6 0.02 0.01 0.00 0.02 0.43 0.00 -0.01 -0.06 0.00 6 6 -0.08 -0.06 0.00 0.17 -0.16 0.00 0.06 -0.03 0.00 7 6 0.06 0.00 0.00 -0.19 -0.14 0.00 0.00 -0.01 0.00 8 1 -0.16 -0.14 0.01 0.28 0.11 -0.01 -0.34 -0.20 0.00 9 1 -0.50 0.18 0.00 0.25 -0.20 0.00 -0.45 0.27 0.00 10 5 0.01 0.00 0.00 -0.01 0.12 0.00 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 14 1 0.07 -0.04 0.00 0.05 -0.05 0.00 -0.04 0.03 0.00 15 1 -0.49 -0.15 0.01 -0.18 -0.19 0.00 0.51 0.27 0.00 16 1 -0.12 0.13 0.01 -0.30 0.09 0.01 0.35 -0.21 0.00 17 1 -0.26 -0.04 -0.03 0.20 0.08 -0.07 0.08 0.05 -0.06 18 1 -0.31 0.07 -0.01 -0.18 0.04 0.05 -0.06 0.02 0.04 19 1 -0.23 0.01 0.04 0.05 0.22 0.02 0.03 0.13 0.01 34 35 36 A A A Frequencies -- 1398.3895 1415.2612 1420.9610 Red. masses -- 4.2130 1.3039 4.1301 Frc consts -- 4.8540 1.5388 4.9134 IR Inten -- 480.5508 7.8964 205.4112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.15 -0.01 0.01 -0.04 -0.03 0.00 2 6 0.02 -0.01 0.00 -0.04 0.00 0.00 0.02 0.02 0.00 3 6 0.08 0.04 0.00 -0.02 0.01 0.00 -0.14 0.05 0.00 4 6 -0.10 -0.04 0.00 0.02 -0.01 0.00 0.07 -0.04 0.00 5 6 -0.18 0.01 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 6 6 -0.04 0.05 0.00 0.00 0.01 0.00 -0.13 -0.01 0.00 7 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.16 0.01 0.00 8 1 0.37 0.14 0.00 0.00 -0.01 0.00 -0.26 -0.24 0.00 9 1 0.25 -0.13 0.00 0.04 -0.02 0.00 0.24 -0.24 0.00 10 5 0.43 -0.14 0.00 -0.01 0.03 0.00 0.15 0.38 0.00 11 8 -0.06 0.01 0.00 0.00 -0.01 0.00 -0.09 -0.15 0.00 12 1 -0.09 -0.54 -0.01 0.00 0.02 0.00 -0.08 -0.08 0.00 13 8 -0.13 0.12 0.00 0.01 -0.01 0.00 0.01 -0.08 0.00 14 1 0.19 -0.04 0.00 0.01 -0.01 0.00 0.28 -0.22 0.00 15 1 0.26 0.15 0.00 0.01 -0.01 0.00 -0.09 -0.13 0.00 16 1 0.12 0.03 0.00 0.07 -0.05 0.00 0.41 -0.28 0.00 17 1 -0.09 -0.01 -0.03 -0.49 -0.10 -0.27 0.11 0.06 -0.01 18 1 -0.08 0.02 -0.05 -0.46 0.18 -0.16 0.09 -0.04 0.08 19 1 -0.08 -0.02 0.03 -0.56 0.05 0.25 0.12 0.10 -0.04 37 38 39 A A A Frequencies -- 1455.9025 1493.5403 1497.6805 Red. masses -- 2.8074 1.0496 1.1751 Frc consts -- 3.5061 1.3795 1.5530 IR Inten -- 106.8256 8.0506 41.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 0.01 0.05 0.02 0.04 -0.01 2 6 -0.01 -0.13 0.00 0.01 0.00 0.02 -0.01 0.04 0.00 3 6 0.12 0.03 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 4 6 -0.13 0.02 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 5 6 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.06 0.00 6 6 0.12 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.00 7 6 -0.12 0.03 0.00 0.01 0.00 0.00 0.04 0.01 0.00 8 1 0.23 0.24 0.00 -0.03 -0.02 0.00 -0.10 -0.08 0.01 9 1 -0.21 0.24 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 10 5 0.02 0.23 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 11 8 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.10 -0.10 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 15 1 0.26 0.25 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 16 1 -0.20 0.24 0.00 -0.01 0.00 0.00 0.12 -0.09 -0.01 17 1 0.04 -0.12 0.26 0.31 0.41 -0.32 0.22 -0.20 0.44 18 1 -0.12 0.02 -0.22 0.16 -0.34 -0.59 -0.40 0.10 -0.26 19 1 -0.02 -0.47 -0.05 -0.30 -0.17 0.11 0.04 -0.64 -0.09 40 41 42 A A A Frequencies -- 1570.4899 1640.5291 1689.2059 Red. masses -- 2.7274 5.8876 6.0254 Frc consts -- 3.9634 9.3360 10.1298 IR Inten -- 8.0318 5.7272 65.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.01 -0.03 0.00 -0.03 0.00 0.00 2 6 0.18 0.02 0.00 -0.02 0.37 0.00 0.22 0.00 0.00 3 6 -0.10 0.09 0.00 0.10 -0.23 0.00 -0.29 0.08 0.00 4 6 -0.09 -0.09 0.00 0.12 0.21 0.00 0.29 0.08 0.00 5 6 0.18 -0.02 0.00 -0.03 -0.31 0.00 -0.21 -0.01 0.00 6 6 -0.10 0.11 0.00 -0.11 0.19 0.00 0.29 -0.08 0.00 7 6 -0.11 -0.12 0.00 -0.06 -0.20 0.00 -0.30 -0.08 0.00 8 1 0.43 0.16 0.00 0.23 -0.05 0.00 0.27 0.25 0.00 9 1 0.44 -0.19 0.00 0.28 -0.03 0.00 -0.26 0.26 0.00 10 5 -0.08 0.00 0.00 0.01 0.07 0.00 0.05 0.00 0.00 11 8 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.05 0.03 0.00 0.06 -0.05 0.00 0.03 -0.02 0.00 15 1 0.43 0.17 0.00 -0.39 -0.06 0.00 -0.29 -0.23 0.00 16 1 0.39 -0.17 0.00 -0.32 -0.01 0.00 0.26 -0.24 0.00 17 1 -0.01 0.01 0.01 0.21 -0.02 0.12 -0.01 0.03 -0.02 18 1 -0.05 -0.01 -0.02 -0.25 0.04 -0.09 0.00 -0.02 -0.02 19 1 -0.03 -0.02 0.00 0.03 -0.16 -0.02 -0.03 0.01 0.01 43 44 45 A A A Frequencies -- 3050.7164 3111.8322 3139.8789 Red. masses -- 1.0384 1.0996 1.0883 Frc consts -- 5.6937 6.2739 6.3214 IR Inten -- 15.7666 7.8654 21.5054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 0.01 -0.02 -0.09 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.85 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.19 0.00 17 1 0.19 -0.42 -0.31 -0.25 0.54 0.38 -0.01 0.03 0.02 18 1 0.15 0.36 -0.16 -0.08 -0.20 0.06 0.03 0.07 -0.03 19 1 0.23 -0.08 0.68 0.22 -0.08 0.62 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 3143.9401 3168.7825 3180.5871 Red. masses -- 1.1012 1.0896 1.0932 Frc consts -- 6.4133 6.4460 6.5159 IR Inten -- 8.1493 6.2848 10.8214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 0.00 -0.46 0.83 0.00 -0.01 0.02 0.00 9 1 0.00 0.01 0.00 -0.14 -0.25 0.00 -0.04 -0.07 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.09 0.00 0.01 -0.01 0.00 0.10 -0.19 0.00 16 1 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.49 -0.84 0.01 17 1 -0.15 0.32 0.25 -0.01 0.02 0.01 0.00 -0.01 0.00 18 1 0.33 0.75 -0.32 0.01 0.02 -0.01 -0.02 -0.03 0.01 19 1 -0.06 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3195.9658 3912.4297 3956.8059 Red. masses -- 1.0938 1.0652 1.0659 Frc consts -- 6.5823 9.6070 9.8322 IR Inten -- 2.6313 104.9695 52.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.14 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.48 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 1.00 -0.07 -0.01 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.49 -0.87 -0.02 15 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 136.06956 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 495.114312439.682602923.51139 X 1.00000 -0.00129 0.00026 Y 0.00129 1.00000 -0.00037 Z -0.00026 0.00037 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17494 0.03550 0.02963 Rotational constants (GHZ): 3.64510 0.73974 0.61732 Zero-point vibrational energy 403162.7 (Joules/Mol) 96.35820 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.31 78.45 138.34 233.84 369.25 (Kelvin) 456.75 485.13 579.51 631.01 660.51 685.19 733.54 822.74 941.69 959.10 968.28 1078.18 1194.77 1202.06 1252.84 1396.96 1439.53 1453.95 1457.36 1489.61 1506.66 1533.38 1642.04 1655.10 1757.66 1804.55 1882.58 1942.09 2011.97 2036.24 2044.44 2094.72 2148.87 2154.83 2259.58 2360.35 2430.39 4389.29 4477.23 4517.58 4523.42 4559.17 4576.15 4598.28 5629.11 5692.95 Zero-point correction= 0.153557 (Hartree/Particle) Thermal correction to Energy= 0.163235 Thermal correction to Enthalpy= 0.164179 Thermal correction to Gibbs Free Energy= 0.117472 Sum of electronic and zero-point Energies= -447.392679 Sum of electronic and thermal Energies= -447.383000 Sum of electronic and thermal Enthalpies= -447.382056 Sum of electronic and thermal Free Energies= -447.428763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.431 36.040 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.647 Vibrational 100.654 30.079 28.020 Vibration 1 0.593 1.984 5.917 Vibration 2 0.596 1.976 4.646 Vibration 3 0.603 1.952 3.531 Vibration 4 0.623 1.888 2.520 Vibration 5 0.666 1.752 1.684 Vibration 6 0.704 1.640 1.323 Vibration 7 0.718 1.601 1.225 Vibration 8 0.768 1.464 0.952 Vibration 9 0.799 1.386 0.831 Vibration 10 0.817 1.341 0.769 Vibration 11 0.833 1.303 0.720 Vibration 12 0.865 1.228 0.634 Vibration 13 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.926630D-54 -54.033094 -124.415796 Total V=0 0.396164D+17 16.597875 38.218019 Vib (Bot) 0.220796D-67 -67.656008 -155.783716 Vib (Bot) 1 0.721188D+01 0.858049 1.975730 Vib (Bot) 2 0.378937D+01 0.578567 1.332200 Vib (Bot) 3 0.213595D+01 0.329591 0.758911 Vib (Bot) 4 0.124294D+01 0.094449 0.217476 Vib (Bot) 5 0.758053D+00 -0.120300 -0.277002 Vib (Bot) 6 0.593045D+00 -0.226912 -0.522484 Vib (Bot) 7 0.551680D+00 -0.258313 -0.594787 Vib (Bot) 8 0.441610D+00 -0.354962 -0.817329 Vib (Bot) 9 0.394610D+00 -0.403832 -0.929858 Vib (Bot) 10 0.370782D+00 -0.430882 -0.992142 Vib (Bot) 11 0.352318D+00 -0.453065 -1.043221 Vib (Bot) 12 0.319539D+00 -0.495476 -1.140876 Vib (Bot) 13 0.268658D+00 -0.570801 -1.314317 Vib (V=0) 0.943974D+03 2.974960 6.850099 Vib (V=0) 1 0.772919D+01 0.888134 2.045005 Vib (V=0) 2 0.432222D+01 0.635706 1.463768 Vib (V=0) 3 0.269369D+01 0.430348 0.990912 Vib (V=0) 4 0.183973D+01 0.264755 0.609621 Vib (V=0) 5 0.140810D+01 0.148633 0.342241 Vib (V=0) 6 0.127570D+01 0.105747 0.243491 Vib (V=0) 7 0.124455D+01 0.095011 0.218772 Vib (V=0) 8 0.116710D+01 0.067107 0.154520 Vib (V=0) 9 0.113696D+01 0.055745 0.128357 Vib (V=0) 10 0.112248D+01 0.050178 0.115539 Vib (V=0) 11 0.111166D+01 0.045972 0.105854 Vib (V=0) 12 0.109338D+01 0.038773 0.089278 Vib (V=0) 13 0.106761D+01 0.028411 0.065419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623874D+08 7.795097 17.948873 Rotational 0.672695D+06 5.827818 13.419047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001879 0.000001641 -0.000000670 2 6 0.000000047 0.000000322 0.000000442 3 6 0.000000432 0.000000188 -0.000000952 4 6 -0.000001840 0.000000644 0.000001384 5 6 0.000001966 -0.000001679 -0.000000242 6 6 -0.000001307 0.000000277 0.000000244 7 6 -0.000001296 0.000000775 0.000000448 8 1 0.000000862 0.000000064 0.000000167 9 1 0.000000532 -0.000000557 -0.000000174 10 5 -0.000000160 0.000000130 -0.000001874 11 8 -0.000002449 -0.000001319 0.000000512 12 1 -0.000000246 -0.000002269 -0.000000187 13 8 0.000000309 -0.000001293 0.000002048 14 1 0.000001666 -0.000002220 -0.000000727 15 1 0.000000043 -0.000000659 -0.000000661 16 1 0.000000053 0.000000910 0.000000266 17 1 -0.000000299 0.000001786 -0.000000046 18 1 -0.000001606 0.000000384 0.000000888 19 1 0.000001415 0.000002876 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002830 RMS 0.000000714 Search for a 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. ITU= 0 Eigenvalues --- 0.00020 0.00075 0.01015 0.01262 0.01578 Eigenvalues --- 0.01654 0.01695 0.02047 0.02157 0.02398 Eigenvalues --- 0.02599 0.02796 0.02847 0.03984 0.05633 Eigenvalues --- 0.05825 0.10709 0.11375 0.11549 0.11841 Eigenvalues --- 0.12156 0.12216 0.12998 0.14048 0.14491 Eigenvalues --- 0.16224 0.18218 0.19064 0.19419 0.19657 Eigenvalues --- 0.20084 0.20921 0.27830 0.29693 0.32463 Eigenvalues --- 0.33685 0.34256 0.34951 0.35007 0.35500 Eigenvalues --- 0.35796 0.36070 0.39545 0.42457 0.42829 Eigenvalues --- 0.47281 0.47842 0.49486 0.52337 0.55302 Eigenvalues --- 0.56501 Angle between quadratic step and forces= 83.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026803 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R3 2.05980 0.00000 0.00000 -0.00001 -0.00001 2.05979 R4 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R5 2.63058 0.00000 0.00000 0.00000 0.00000 2.63058 R6 2.63456 0.00000 0.00000 0.00000 0.00000 2.63456 R7 2.62205 0.00000 0.00000 0.00000 0.00000 2.62205 R8 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R9 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R10 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R11 2.64204 0.00000 0.00000 0.00000 0.00000 2.64203 R12 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R13 2.61819 0.00000 0.00000 0.00000 0.00000 2.61820 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R16 2.57411 0.00000 0.00000 0.00000 0.00000 2.57411 R17 2.58408 0.00000 0.00000 0.00001 0.00001 2.58409 R18 1.81823 0.00000 0.00000 0.00000 0.00000 1.81823 R19 1.81226 0.00000 0.00000 0.00000 0.00000 1.81226 A1 1.93884 0.00000 0.00000 0.00001 0.00001 1.93886 A2 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A3 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A4 1.89265 0.00000 0.00000 0.00001 0.00001 1.89265 A5 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A6 1.88101 0.00000 0.00000 -0.00002 -0.00002 1.88099 A7 2.11182 0.00000 0.00000 -0.00002 -0.00002 2.11181 A8 2.10679 0.00000 0.00000 0.00002 0.00002 2.10680 A9 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 A10 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A11 2.08416 0.00000 0.00000 0.00000 0.00000 2.08416 A12 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A13 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A14 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A15 2.10422 0.00000 0.00000 0.00000 0.00000 2.10423 A16 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 A17 2.14345 0.00000 0.00000 0.00000 0.00000 2.14345 A18 2.08986 0.00000 0.00000 0.00000 0.00000 2.08985 A19 2.11601 0.00000 0.00000 0.00000 0.00000 2.11601 A20 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A21 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A22 2.10984 0.00000 0.00000 0.00000 0.00000 2.10983 A23 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A24 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A25 2.06604 0.00000 0.00000 0.00000 0.00000 2.06603 A26 2.16598 0.00000 0.00000 0.00000 0.00000 2.16598 A27 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 A28 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A29 1.99751 0.00000 0.00000 0.00000 0.00000 1.99750 D1 -2.51311 0.00000 0.00000 -0.00044 -0.00044 -2.51355 D2 0.64583 0.00000 0.00000 -0.00045 -0.00045 0.64539 D3 -0.40272 0.00000 0.00000 -0.00042 -0.00042 -0.40314 D4 2.75622 0.00000 0.00000 -0.00043 -0.00043 2.75579 D5 1.68715 0.00000 0.00000 -0.00045 -0.00045 1.68670 D6 -1.43709 0.00000 0.00000 -0.00046 -0.00046 -1.43755 D7 -3.11977 0.00000 0.00000 0.00000 0.00000 -3.11977 D8 0.02506 0.00000 0.00000 0.00001 0.00001 0.02508 D9 0.00489 0.00000 0.00000 0.00001 0.00001 0.00489 D10 -3.13347 0.00000 0.00000 0.00002 0.00002 -3.13344 D11 3.12018 0.00000 0.00000 0.00001 0.00001 3.12019 D12 -0.02444 0.00000 0.00000 0.00001 0.00001 -0.02443 D13 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00452 D14 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D15 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D16 -3.13756 0.00000 0.00000 0.00003 0.00003 -3.13753 D17 3.13644 0.00000 0.00000 -0.00002 -0.00002 3.13642 D18 0.00078 0.00000 0.00000 0.00001 0.00001 0.00079 D19 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D20 -3.13900 0.00000 0.00000 0.00001 0.00001 -3.13899 D21 3.13398 0.00000 0.00000 -0.00004 -0.00004 3.13393 D22 -0.00349 0.00000 0.00000 -0.00003 -0.00003 -0.00352 D23 0.00190 0.00000 0.00000 0.00002 0.00002 0.00192 D24 -3.13615 0.00000 0.00000 0.00002 0.00002 -3.13613 D25 3.13950 0.00000 0.00000 0.00001 0.00001 3.13951 D26 0.00145 0.00000 0.00000 0.00000 0.00000 0.00146 D27 3.12130 0.00000 0.00000 -0.00035 -0.00035 3.12095 D28 -0.02123 0.00000 0.00000 -0.00037 -0.00037 -0.02160 D29 -0.01608 0.00000 0.00000 -0.00033 -0.00033 -0.01641 D30 3.12458 0.00000 0.00000 -0.00036 -0.00036 3.12422 D31 0.00115 0.00000 0.00000 -0.00002 -0.00002 0.00113 D32 -3.13740 0.00000 0.00000 -0.00002 -0.00002 -3.13742 D33 3.13916 0.00000 0.00000 -0.00002 -0.00002 3.13914 D34 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00060 D35 3.13877 0.00000 0.00000 -0.00007 -0.00007 3.13869 D36 -0.00195 0.00000 0.00000 -0.00005 -0.00005 -0.00200 D37 -0.00778 0.00000 0.00000 -0.00017 -0.00017 -0.00795 D38 3.13288 0.00000 0.00000 -0.00019 -0.00019 3.13269 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.987905D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,18) 1.09 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3941 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R12 R(5,10) 1.5639 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3855 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0847 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3622 -DE/DX = 0.0 ! ! R17 R(10,13) 1.3674 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9622 -DE/DX = 0.0 ! ! R19 R(13,14) 0.959 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.0876 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.257 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5934 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.4406 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.5446 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.7739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9985 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.71 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2842 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6591 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.4137 -DE/DX = 0.0 ! ! A12 A(4,3,16) 119.927 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4838 -DE/DX = 0.0 ! ! A14 A(3,4,15) 117.9522 -DE/DX = 0.0 ! ! A15 A(5,4,15) 120.5632 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.449 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.8106 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.7399 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2386 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.8488 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.9122 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.8846 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2362 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8789 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.3752 -DE/DX = 0.0 ! ! A26 A(5,10,13) 124.1017 -DE/DX = 0.0 ! ! A27 A(11,10,13) 117.5231 -DE/DX = 0.0 ! ! A28 A(10,11,12) 111.998 -DE/DX = 0.0 ! ! A29 A(10,13,14) 114.4488 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -143.9905 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) 37.0035 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -23.074 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 157.92 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 96.6667 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -82.3393 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.7496 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 1.4361 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.28 -DE/DX = 0.0 ! ! D10 D(7,2,3,16) -179.5343 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.7732 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.4001 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2593 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.5674 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1088 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -179.7688 -DE/DX = 0.0 ! ! D17 D(16,3,4,5) 179.7045 -DE/DX = 0.0 ! ! D18 D(16,3,4,15) 0.0446 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0875 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.8514 -DE/DX = 0.0 ! ! D21 D(15,4,5,6) 179.5636 -DE/DX = 0.0 ! ! D22 D(15,4,5,10) -0.2002 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1088 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.6882 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.8802 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0832 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 178.8375 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) -1.2163 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -0.9211 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 179.0251 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0658 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7598 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.8606 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.035 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.8381 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) -0.1117 -DE/DX = 0.0 ! ! D37 D(5,10,13,14) -0.4456 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 22:02:45 2017.