Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14571/Gau-28915.inp -scrdir=/home/scan-user-1/run/14571/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 25-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2382770.cx1/rwf %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ unfrozen TS calc DFT exo ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 3 A8 6 D7 0 O 1 B10 3 A9 6 D8 0 C 2 B11 1 A10 3 D9 0 H 12 B12 2 A11 1 D10 0 C 12 B13 2 A12 1 D11 0 H 14 B14 12 A13 2 D12 0 C 2 B15 1 A14 14 D13 0 H 16 B16 2 A15 1 D14 0 C 16 B17 2 A16 1 D15 0 H 18 B18 16 A17 2 D16 0 O 11 B19 1 A18 14 D17 0 C 20 B20 11 A19 1 D18 0 C 11 B21 1 A20 14 D19 0 O 21 B22 20 A21 11 D20 0 Variables: B1 2.71351 B2 1.51729 B3 1.09364 B4 1.09763 B5 1.51729 B6 1.09364 B7 1.09763 B8 1.08753 B9 1.08753 B10 3.37864 B11 1.4104 B12 1.08761 B13 1.38737 B14 1.08761 B15 2.2 B16 1.0817 B17 1.41953 B18 1.0817 B19 2.27139 B20 1.40013 B21 1.20191 B22 1.20191 A1 67.61477 A2 110.72448 A3 106.6909 A4 67.61472 A5 110.72445 A6 106.69097 A7 172.31506 A8 115.7653 A9 83.59467 A10 61.95727 A11 120.28421 A12 118.04274 A13 120.29929 A14 72.89725 A15 94.53027 A16 107.10262 A17 124.78863 A18 78.75769 A19 135.74758 A20 55.66689 A21 121.41386 D1 125.63492 D2 -119.85181 D3 0. D4 -125.6329 D5 119.8539 D6 -117.59442 D7 -172.4371 D8 -109.35246 D9 142.53589 D10 166.66335 D11 0. D12 166.66096 D13 107.80968 D14 -128.54897 D15 0. D16 -108.32514 D17 -72.25066 D18 48.30898 D19 -48.35163 D20 169.29424 The following ModRedundant input section has been read: B 1 18 D B 2 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5173 estimate D2E/DX2 ! ! R2 R(1,10) 1.0875 estimate D2E/DX2 ! ! R3 R(1,14) 1.4104 estimate D2E/DX2 ! ! R4 R(1,18) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,19) 2.5271 estimate D2E/DX2 ! ! R6 R(2,6) 1.5173 estimate D2E/DX2 ! ! R7 R(2,9) 1.0875 estimate D2E/DX2 ! ! R8 R(2,12) 1.4104 estimate D2E/DX2 ! ! R9 R(2,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,17) 2.5271 estimate D2E/DX2 ! ! R11 R(3,4) 1.0936 estimate D2E/DX2 ! ! R12 R(3,5) 1.0976 estimate D2E/DX2 ! ! R13 R(3,6) 1.5578 estimate D2E/DX2 ! ! R14 R(4,11) 2.8389 estimate D2E/DX2 ! ! R15 R(4,20) 2.8129 estimate D2E/DX2 ! ! R16 R(4,22) 2.546 estimate D2E/DX2 ! ! R17 R(6,7) 1.0936 estimate D2E/DX2 ! ! R18 R(6,8) 1.0976 estimate D2E/DX2 ! ! R19 R(7,20) 2.8128 estimate D2E/DX2 ! ! R20 R(7,21) 2.5459 estimate D2E/DX2 ! ! R21 R(7,23) 2.8389 estimate D2E/DX2 ! ! R22 R(9,16) 2.6099 estimate D2E/DX2 ! ! R23 R(10,18) 2.6099 estimate D2E/DX2 ! ! R24 R(11,22) 1.2019 estimate D2E/DX2 ! ! R25 R(12,13) 1.0876 estimate D2E/DX2 ! ! R26 R(12,14) 1.3874 estimate D2E/DX2 ! ! R27 R(12,16) 2.7518 estimate D2E/DX2 ! ! R28 R(12,17) 2.8549 estimate D2E/DX2 ! ! R29 R(14,15) 1.0876 estimate D2E/DX2 ! ! R30 R(14,18) 2.7518 estimate D2E/DX2 ! ! R31 R(14,19) 2.8549 estimate D2E/DX2 ! ! R32 R(16,17) 1.0817 estimate D2E/DX2 ! ! R33 R(16,18) 1.4195 estimate D2E/DX2 ! ! R34 R(16,21) 1.4818 estimate D2E/DX2 ! ! R35 R(18,19) 1.0817 estimate D2E/DX2 ! ! R36 R(18,22) 1.4818 estimate D2E/DX2 ! ! R37 R(20,21) 1.4001 estimate D2E/DX2 ! ! R38 R(20,22) 1.4001 estimate D2E/DX2 ! ! R39 R(21,23) 1.2019 estimate D2E/DX2 ! ! A1 A(3,1,10) 115.7653 estimate D2E/DX2 ! ! A2 A(3,1,14) 117.9511 estimate D2E/DX2 ! ! A3 A(10,1,14) 119.0876 estimate D2E/DX2 ! ! A4 A(6,2,9) 115.7654 estimate D2E/DX2 ! ! A5 A(6,2,12) 117.951 estimate D2E/DX2 ! ! A6 A(9,2,12) 119.0871 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.7245 estimate D2E/DX2 ! ! A8 A(1,3,5) 106.6909 estimate D2E/DX2 ! ! A9 A(1,3,6) 112.3852 estimate D2E/DX2 ! ! A10 A(4,3,5) 105.6685 estimate D2E/DX2 ! ! A11 A(4,3,6) 111.6595 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.3586 estimate D2E/DX2 ! ! A13 A(2,6,3) 112.3853 estimate D2E/DX2 ! ! A14 A(2,6,7) 110.7245 estimate D2E/DX2 ! ! A15 A(2,6,8) 106.691 estimate D2E/DX2 ! ! A16 A(3,6,7) 111.6579 estimate D2E/DX2 ! ! A17 A(3,6,8) 109.3603 estimate D2E/DX2 ! ! A18 A(7,6,8) 105.6684 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.2842 estimate D2E/DX2 ! ! A20 A(2,12,14) 118.0427 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.2993 estimate D2E/DX2 ! ! A22 A(1,14,12) 118.0427 estimate D2E/DX2 ! ! A23 A(1,14,15) 120.2842 estimate D2E/DX2 ! ! A24 A(12,14,15) 120.2993 estimate D2E/DX2 ! ! A25 A(17,16,18) 124.7876 estimate D2E/DX2 ! ! A26 A(17,16,21) 118.0653 estimate D2E/DX2 ! ! A27 A(18,16,21) 106.913 estimate D2E/DX2 ! ! A28 A(16,18,19) 124.7886 estimate D2E/DX2 ! ! A29 A(16,18,22) 106.9064 estimate D2E/DX2 ! ! A30 A(19,18,22) 118.0685 estimate D2E/DX2 ! ! A31 A(21,20,22) 109.1275 estimate D2E/DX2 ! ! A32 A(16,21,20) 108.2014 estimate D2E/DX2 ! ! A33 A(16,21,23) 130.3632 estimate D2E/DX2 ! ! A34 A(20,21,23) 121.4139 estimate D2E/DX2 ! ! A35 A(11,22,18) 130.3595 estimate D2E/DX2 ! ! A36 A(11,22,20) 121.4138 estimate D2E/DX2 ! ! A37 A(18,22,20) 108.2051 estimate D2E/DX2 ! ! D1 D(10,1,3,4) -46.8022 estimate D2E/DX2 ! ! D2 D(10,1,3,5) 67.7111 estimate D2E/DX2 ! ! D3 D(10,1,3,6) -172.4371 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 163.0617 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -82.425 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 37.4268 estimate D2E/DX2 ! ! D7 D(3,1,14,12) -39.5462 estimate D2E/DX2 ! ! D8 D(3,1,14,15) 153.7907 estimate D2E/DX2 ! ! D9 D(10,1,14,12) 171.3282 estimate D2E/DX2 ! ! D10 D(10,1,14,15) 4.6651 estimate D2E/DX2 ! ! D11 D(9,2,6,3) 172.4381 estimate D2E/DX2 ! ! D12 D(9,2,6,7) 46.8052 estimate D2E/DX2 ! ! D13 D(9,2,6,8) -67.708 estimate D2E/DX2 ! ! D14 D(12,2,6,3) -37.4268 estimate D2E/DX2 ! ! D15 D(12,2,6,7) -163.0597 estimate D2E/DX2 ! ! D16 D(12,2,6,8) 82.4271 estimate D2E/DX2 ! ! D17 D(6,2,12,13) -153.7905 estimate D2E/DX2 ! ! D18 D(6,2,12,14) 39.5462 estimate D2E/DX2 ! ! D19 D(9,2,12,13) -4.6657 estimate D2E/DX2 ! ! D20 D(9,2,12,14) -171.329 estimate D2E/DX2 ! ! D21 D(1,3,6,2) 0.0 estimate D2E/DX2 ! ! D22 D(1,3,6,7) 125.1232 estimate D2E/DX2 ! ! D23 D(1,3,6,8) -118.2913 estimate D2E/DX2 ! ! D24 D(4,3,6,2) -125.1244 estimate D2E/DX2 ! ! D25 D(4,3,6,7) -0.0012 estimate D2E/DX2 ! ! D26 D(4,3,6,8) 116.5842 estimate D2E/DX2 ! ! D27 D(5,3,6,2) 118.2901 estimate D2E/DX2 ! ! D28 D(5,3,6,7) -116.5866 estimate D2E/DX2 ! ! D29 D(5,3,6,8) -0.0012 estimate D2E/DX2 ! ! D30 D(2,12,14,1) 0.0 estimate D2E/DX2 ! ! D31 D(2,12,14,15) 166.661 estimate D2E/DX2 ! ! D32 D(13,12,14,1) -166.6613 estimate D2E/DX2 ! ! D33 D(13,12,14,15) -0.0003 estimate D2E/DX2 ! ! D34 D(17,16,18,19) -0.002 estimate D2E/DX2 ! ! D35 D(17,16,18,22) -144.0949 estimate D2E/DX2 ! ! D36 D(21,16,18,19) 144.0939 estimate D2E/DX2 ! ! D37 D(21,16,18,22) 0.001 estimate D2E/DX2 ! ! D38 D(17,16,21,20) 151.7732 estimate D2E/DX2 ! ! D39 D(17,16,21,23) -29.9318 estimate D2E/DX2 ! ! D40 D(18,16,21,20) 4.8525 estimate D2E/DX2 ! ! D41 D(18,16,21,23) -176.8526 estimate D2E/DX2 ! ! D42 D(16,18,22,11) 176.8518 estimate D2E/DX2 ! ! D43 D(16,18,22,20) -4.8542 estimate D2E/DX2 ! ! D44 D(19,18,22,11) 29.9344 estimate D2E/DX2 ! ! D45 D(19,18,22,20) -151.7716 estimate D2E/DX2 ! ! D46 D(22,20,21,16) -8.025 estimate D2E/DX2 ! ! D47 D(22,20,21,23) 173.4972 estimate D2E/DX2 ! ! D48 D(21,20,22,11) -173.4972 estimate D2E/DX2 ! ! D49 D(21,20,22,18) 8.026 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 maximum allowed number of steps= 138. Search for a saddle point of order 1. 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 2.713514 3 6 0 1.402958 0.000000 0.577834 4 1 0 1.987763 -0.831340 0.174182 5 1 0 1.893752 0.911880 0.213993 6 6 0 1.402957 0.000000 2.135678 7 1 0 1.987751 -0.831361 2.539304 8 1 0 1.893765 0.911860 2.499549 9 1 0 -0.067365 -0.128888 3.791279 10 1 0 -0.067365 -0.128905 -1.077764 11 8 0 0.772244 -3.167842 -0.885232 12 6 0 -0.988055 0.757178 2.050441 13 1 0 -1.845076 1.140998 2.599159 14 6 0 -0.988055 0.757179 0.663072 15 1 0 -1.845079 1.140994 0.114355 16 6 0 -0.707240 -1.980204 2.066525 17 1 0 -1.595369 -1.959566 2.683672 18 6 0 -0.707239 -1.980201 0.646990 19 1 0 -1.595357 -1.959591 0.029826 20 8 0 1.129659 -3.234954 1.356855 21 6 0 0.421483 -2.838051 2.497609 22 6 0 0.421514 -2.838099 0.216066 23 8 0 0.772182 -3.167747 3.598930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713514 0.000000 3 C 1.517295 2.555272 0.000000 4 H 2.161635 3.330245 1.093644 0.000000 5 H 2.112727 3.265796 1.097626 1.746206 0.000000 6 C 2.555271 1.517295 1.557844 2.209206 2.182952 7 H 3.330222 2.161635 2.209187 2.365122 2.907713 8 H 3.265820 2.112727 2.182972 2.907733 2.285556 9 H 3.794068 1.087533 3.536197 4.219050 4.210244 10 H 1.087534 3.794066 2.217988 2.506857 2.568627 11 O 3.378641 4.856187 3.545925 2.838853 4.371522 12 C 2.398725 1.410403 2.908407 3.859952 3.420714 13 H 3.385530 2.172386 3.992162 4.945835 4.440760 14 C 1.410403 2.398725 2.509487 3.408503 2.920687 15 H 2.172386 3.385529 3.473675 4.310957 3.747169 16 C 2.948206 2.199998 3.254280 3.487677 4.308269 17 H 3.686082 2.527052 4.155047 4.517662 5.149610 18 C 2.199995 2.948203 2.894634 2.967568 3.913664 19 H 2.527064 3.686101 3.623562 3.759327 4.522515 20 O 3.685392 3.685319 3.338636 2.812902 4.368776 21 C 3.803975 2.877290 3.564177 3.446510 4.630816 22 C 2.877353 3.803909 3.024717 2.545972 4.028626 23 O 4.856252 3.378587 4.422615 4.320340 5.418401 6 7 8 9 10 6 C 0.000000 7 H 1.093645 0.000000 8 H 1.097626 1.746206 0.000000 9 H 2.217989 2.506874 2.568610 0.000000 10 H 3.536195 4.219019 4.210272 4.869043 0.000000 11 O 4.422546 4.320190 5.418350 5.640030 3.158662 12 C 2.509487 3.408499 2.920704 2.159468 3.379124 13 H 3.473674 4.310957 3.747181 2.488778 4.276994 14 C 2.908406 3.859938 3.420740 3.379122 2.159474 15 H 3.992161 4.945821 4.440789 4.276989 2.488787 16 C 2.894637 2.967547 3.913665 2.609902 3.704497 17 H 3.623556 3.759314 4.522505 2.629253 4.453596 18 C 3.254276 3.487643 4.308273 3.704504 2.609888 19 H 4.155057 4.517637 5.149635 4.453624 2.629245 20 O 3.338590 2.812786 4.368715 4.123946 4.124049 21 C 3.024702 2.545926 4.028580 3.041730 4.512397 22 C 3.564120 3.446379 4.630768 4.512314 3.041830 23 O 3.545928 2.838858 4.371474 3.158560 5.640112 11 12 13 14 15 11 O 0.000000 12 C 5.207937 0.000000 13 H 6.128413 1.087610 0.000000 14 C 4.571836 1.387369 2.151798 0.000000 15 H 5.139612 2.151798 2.484804 1.087610 0.000000 16 C 3.508877 2.751796 3.364562 3.088980 3.853248 17 H 4.450011 2.854911 3.111751 3.439819 4.034504 18 C 2.438660 3.088977 3.853248 2.751793 3.364556 19 H 2.811180 3.439846 4.034537 2.854935 3.111774 20 O 2.271389 4.571968 5.435193 4.571999 5.435236 21 C 3.416929 3.887471 4.580440 4.275277 5.162363 22 C 1.201914 4.275258 5.162342 3.887508 4.580498 23 O 4.484162 4.571793 5.139539 5.207949 6.128423 16 17 18 19 20 16 C 0.000000 17 H 1.081698 0.000000 18 C 1.419534 2.221998 0.000000 19 H 2.222008 2.653846 1.081698 0.000000 20 O 2.335000 3.288288 2.335060 3.288354 0.000000 21 C 1.481806 2.207724 2.331245 3.305947 1.400130 22 C 2.331151 3.305861 1.481812 2.207766 1.400130 23 O 2.438691 2.811173 3.508974 4.450099 2.271388 21 22 23 21 C 0.000000 22 C 2.281543 0.000000 23 O 1.201915 3.416930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.372204 1.356736 0.083660 2 6 0 -1.372094 -1.356778 0.083677 3 6 0 -1.031513 0.778924 1.444632 4 1 0 -0.083068 1.182618 1.810066 5 1 0 -1.796941 1.142739 2.142158 6 6 0 -1.031450 -0.778920 1.444642 7 1 0 -0.082954 -1.182504 1.810065 8 1 0 -1.796826 -1.142817 2.142182 9 1 0 -1.263377 -2.434540 -0.012961 10 1 0 -1.263558 2.434503 -0.012997 11 8 0 1.888309 2.242100 0.063568 12 6 0 -2.346558 -0.693750 -0.690952 13 1 0 -2.926970 -1.242496 -1.429121 14 6 0 -2.346614 0.693619 -0.690961 15 1 0 -2.927068 1.242308 -1.429141 16 6 0 0.377087 -0.709725 -1.083234 17 1 0 0.141436 -1.326888 -1.939768 18 6 0 0.377027 0.709809 -1.083242 19 1 0 0.141355 1.326958 -1.939780 20 8 0 2.040292 0.000021 0.394005 21 6 0 1.483354 -1.140759 -0.196593 22 6 0 1.483315 1.140784 -0.196590 23 8 0 1.888384 -2.242062 0.063560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048804 0.8609687 0.6610525 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4921092928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.681034671 A.U. after 15 cycles Convg = 0.3732D-08 -V/T = 2.0093 S**2 = 0.0000 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20346 -19.15038 -19.15037 -10.32665 -10.32663 Alpha occ. eigenvalues -- -10.23464 -10.23462 -10.22588 -10.22541 -10.21165 Alpha occ. eigenvalues -- -10.21106 -10.20941 -10.20923 -1.12430 -1.06094 Alpha occ. eigenvalues -- -1.02182 -0.87159 -0.81234 -0.76863 -0.76716 Alpha occ. eigenvalues -- -0.68524 -0.63605 -0.62337 -0.61575 -0.56811 Alpha occ. eigenvalues -- -0.53435 -0.50771 -0.50464 -0.48641 -0.45929 Alpha occ. eigenvalues -- -0.45466 -0.44041 -0.43749 -0.43397 -0.42731 Alpha occ. eigenvalues -- -0.42043 -0.40718 -0.39076 -0.37181 -0.37097 Alpha occ. eigenvalues -- -0.35339 -0.34527 -0.31861 -0.29863 -0.27434 Alpha occ. eigenvalues -- -0.26073 -0.24746 Alpha virt. eigenvalues -- -0.07306 -0.04950 0.02790 0.04641 0.07169 Alpha virt. eigenvalues -- 0.09798 0.09946 0.11306 0.12354 0.12461 Alpha virt. eigenvalues -- 0.14911 0.15087 0.17247 0.17463 0.18512 Alpha virt. eigenvalues -- 0.19477 0.20844 0.21315 0.22618 0.24316 Alpha virt. eigenvalues -- 0.26980 0.27415 0.32150 0.32850 0.37994 Alpha virt. eigenvalues -- 0.39938 0.42218 0.43482 0.45625 0.46639 Alpha virt. eigenvalues -- 0.49797 0.51391 0.52576 0.53854 0.54491 Alpha virt. eigenvalues -- 0.55196 0.57547 0.58751 0.59989 0.60362 Alpha virt. eigenvalues -- 0.61501 0.63595 0.64191 0.65037 0.68061 Alpha virt. eigenvalues -- 0.69666 0.70089 0.73856 0.75890 0.76550 Alpha virt. eigenvalues -- 0.77635 0.79469 0.80260 0.81156 0.82144 Alpha virt. eigenvalues -- 0.82491 0.83807 0.83988 0.85137 0.85945 Alpha virt. eigenvalues -- 0.86079 0.88567 0.89197 0.90715 0.93243 Alpha virt. eigenvalues -- 0.94643 0.97617 0.98431 1.00437 1.00547 Alpha virt. eigenvalues -- 1.03805 1.07038 1.07665 1.09897 1.10319 Alpha virt. eigenvalues -- 1.14365 1.15886 1.18591 1.21283 1.22389 Alpha virt. eigenvalues -- 1.23611 1.28647 1.33810 1.35936 1.39095 Alpha virt. eigenvalues -- 1.40527 1.42294 1.44339 1.47214 1.47382 Alpha virt. eigenvalues -- 1.48672 1.50800 1.53499 1.59859 1.63020 Alpha virt. eigenvalues -- 1.69312 1.70372 1.72252 1.74123 1.75482 Alpha virt. eigenvalues -- 1.77287 1.78445 1.80600 1.81567 1.83091 Alpha virt. eigenvalues -- 1.84913 1.85195 1.85410 1.88648 1.89950 Alpha virt. eigenvalues -- 1.94429 1.95488 1.96453 1.98958 1.99349 Alpha virt. eigenvalues -- 2.03009 2.03189 2.06810 2.09860 2.12507 Alpha virt. eigenvalues -- 2.14609 2.15091 2.23490 2.23514 2.24319 Alpha virt. eigenvalues -- 2.25704 2.27943 2.29161 2.32825 2.35587 Alpha virt. eigenvalues -- 2.36294 2.40216 2.41118 2.45105 2.49959 Alpha virt. eigenvalues -- 2.52306 2.56092 2.56350 2.62352 2.63980 Alpha virt. eigenvalues -- 2.65349 2.66208 2.67491 2.69517 2.70457 Alpha virt. eigenvalues -- 2.72217 2.81289 2.82180 2.88356 2.90020 Alpha virt. eigenvalues -- 2.99723 3.01623 3.06901 3.14350 3.23510 Alpha virt. eigenvalues -- 4.04894 4.10772 4.12382 4.20451 4.27287 Alpha virt. eigenvalues -- 4.29827 4.37695 4.40470 4.49162 4.55450 Alpha virt. eigenvalues -- 4.60209 4.75729 4.97188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983371 -0.022194 0.381389 -0.031574 -0.038083 -0.034578 2 C -0.022194 4.983380 -0.034578 0.001437 0.001803 0.381387 3 C 0.381389 -0.034578 5.077968 0.361651 0.376128 0.323490 4 H -0.031574 0.001437 0.361651 0.544901 -0.035926 -0.026413 5 H -0.038083 0.001803 0.376128 -0.035926 0.573885 -0.032922 6 C -0.034578 0.381387 0.323490 -0.026413 -0.032922 5.077972 7 H 0.001437 -0.031575 -0.026414 -0.008507 0.003817 0.361650 8 H 0.001803 -0.038083 -0.032920 0.003817 -0.011834 0.376129 9 H 0.000240 0.365216 0.004895 -0.000128 -0.000107 -0.044268 10 H 0.365217 0.000240 -0.044269 -0.000826 -0.001145 0.004895 11 O -0.000719 0.000010 -0.003426 0.003882 -0.000028 0.000031 12 C -0.039879 0.503034 -0.028750 0.000725 0.001916 -0.032000 13 H 0.005555 -0.048819 -0.000151 0.000013 -0.000005 0.004915 14 C 0.503033 -0.039879 -0.031999 0.003826 -0.006077 -0.028750 15 H -0.048820 0.005555 0.004915 -0.000165 -0.000009 -0.000151 16 C -0.017922 0.137985 -0.011528 0.001173 0.000148 -0.008101 17 H 0.001154 -0.011911 0.000099 -0.000023 0.000006 0.001095 18 C 0.137989 -0.017922 -0.008100 -0.008737 0.002349 -0.011527 19 H -0.011913 0.001154 0.001095 0.000169 -0.000043 0.000099 20 O -0.001501 -0.001502 0.001481 -0.000095 0.000037 0.001481 21 C -0.000057 -0.003613 0.000684 -0.000226 -0.000061 -0.004760 22 C -0.003613 -0.000057 -0.004760 0.008082 0.000192 0.000684 23 O 0.000010 -0.000720 0.000031 -0.000016 -0.000001 -0.003426 7 8 9 10 11 12 1 C 0.001437 0.001803 0.000240 0.365217 -0.000719 -0.039879 2 C -0.031575 -0.038083 0.365216 0.000240 0.000010 0.503034 3 C -0.026414 -0.032920 0.004895 -0.044269 -0.003426 -0.028750 4 H -0.008507 0.003817 -0.000128 -0.000826 0.003882 0.000725 5 H 0.003817 -0.011834 -0.000107 -0.001145 -0.000028 0.001916 6 C 0.361650 0.376129 -0.044268 0.004895 0.000031 -0.032000 7 H 0.544905 -0.035926 -0.000826 -0.000128 -0.000016 0.003826 8 H -0.035926 0.573881 -0.001145 -0.000107 -0.000001 -0.006077 9 H -0.000826 -0.001145 0.562933 -0.000005 0.000000 -0.038439 10 H -0.000128 -0.000107 -0.000005 0.562935 0.002314 0.006615 11 O -0.000016 -0.000001 0.000000 0.002314 7.996590 0.000001 12 C 0.003826 -0.006077 -0.038439 0.006615 0.000001 4.902144 13 H -0.000165 -0.000009 -0.006475 -0.000121 0.000000 0.370766 14 C 0.000725 0.001916 0.006615 -0.038439 0.000154 0.548407 15 H 0.000013 -0.000005 -0.000121 -0.006475 -0.000001 -0.047362 16 C -0.008737 0.002349 -0.015374 0.001545 0.003737 -0.014679 17 H 0.000169 -0.000043 -0.000776 -0.000042 -0.000032 -0.004812 18 C 0.001173 0.000148 0.001545 -0.015374 -0.074500 -0.029693 19 H -0.000023 0.000006 -0.000042 -0.000776 0.000168 0.000059 20 O -0.000094 0.000038 0.000044 0.000044 -0.064126 -0.000017 21 C 0.008082 0.000192 -0.000383 -0.000007 0.000012 0.000951 22 C -0.000226 -0.000061 -0.000007 -0.000383 0.593162 0.000543 23 O 0.003882 -0.000028 0.002315 0.000000 -0.000031 0.000154 13 14 15 16 17 18 1 C 0.005555 0.503033 -0.048820 -0.017922 0.001154 0.137989 2 C -0.048819 -0.039879 0.005555 0.137985 -0.011911 -0.017922 3 C -0.000151 -0.031999 0.004915 -0.011528 0.000099 -0.008100 4 H 0.000013 0.003826 -0.000165 0.001173 -0.000023 -0.008737 5 H -0.000005 -0.006077 -0.000009 0.000148 0.000006 0.002349 6 C 0.004915 -0.028750 -0.000151 -0.008101 0.001095 -0.011527 7 H -0.000165 0.000725 0.000013 -0.008737 0.000169 0.001173 8 H -0.000009 0.001916 -0.000005 0.002349 -0.000043 0.000148 9 H -0.006475 0.006615 -0.000121 -0.015374 -0.000776 0.001545 10 H -0.000121 -0.038439 -0.006475 0.001545 -0.000042 -0.015374 11 O 0.000000 0.000154 -0.000001 0.003737 -0.000032 -0.074500 12 C 0.370766 0.548407 -0.047362 -0.014679 -0.004812 -0.029693 13 H 0.583235 -0.047362 -0.006984 0.001201 0.000658 -0.000156 14 C -0.047362 4.902144 0.370767 -0.029693 0.000059 -0.014679 15 H -0.006984 0.370767 0.583236 -0.000156 0.000006 0.001201 16 C 0.001201 -0.029693 -0.000156 5.409434 0.365076 0.327940 17 H 0.000658 0.000059 0.000006 0.365076 0.529754 -0.031194 18 C -0.000156 -0.014679 0.001201 0.327940 -0.031194 5.409415 19 H 0.000006 -0.004812 0.000658 -0.031194 -0.003098 0.365084 20 O 0.000000 -0.000017 0.000000 -0.097853 0.002658 -0.097851 21 C -0.000031 0.000543 0.000006 0.322310 -0.029096 -0.031649 22 C 0.000006 0.000951 -0.000031 -0.031653 0.003938 0.322304 23 O -0.000001 0.000001 0.000000 -0.074495 0.000169 0.003736 19 20 21 22 23 1 C -0.011913 -0.001501 -0.000057 -0.003613 0.000010 2 C 0.001154 -0.001502 -0.003613 -0.000057 -0.000720 3 C 0.001095 0.001481 0.000684 -0.004760 0.000031 4 H 0.000169 -0.000095 -0.000226 0.008082 -0.000016 5 H -0.000043 0.000037 -0.000061 0.000192 -0.000001 6 C 0.000099 0.001481 -0.004760 0.000684 -0.003426 7 H -0.000023 -0.000094 0.008082 -0.000226 0.003882 8 H 0.000006 0.000038 0.000192 -0.000061 -0.000028 9 H -0.000042 0.000044 -0.000383 -0.000007 0.002315 10 H -0.000776 0.000044 -0.000007 -0.000383 0.000000 11 O 0.000168 -0.064126 0.000012 0.593162 -0.000031 12 C 0.000059 -0.000017 0.000951 0.000543 0.000154 13 H 0.000006 0.000000 -0.000031 0.000006 -0.000001 14 C -0.004812 -0.000017 0.000543 0.000951 0.000001 15 H 0.000658 0.000000 0.000006 -0.000031 0.000000 16 C -0.031194 -0.097853 0.322310 -0.031653 -0.074495 17 H -0.003098 0.002658 -0.029096 0.003938 0.000169 18 C 0.365084 -0.097851 -0.031649 0.322304 0.003736 19 H 0.529739 0.002657 0.003937 -0.029092 -0.000032 20 O 0.002657 8.374162 0.208260 0.208271 -0.064126 21 C 0.003937 0.208260 4.326794 -0.021123 0.593170 22 C -0.029092 0.208271 -0.021123 4.326809 0.000011 23 O -0.000032 -0.064126 0.593170 0.000011 7.996578 Mulliken atomic charges: 1 1 C -0.130346 2 C -0.130349 3 C -0.306930 4 H 0.182957 5 H 0.165957 6 C -0.306932 7 H 0.182957 8 H 0.165957 9 H 0.164293 10 H 0.164291 11 O -0.457181 12 C -0.097435 13 H 0.143923 14 C -0.097435 15 H 0.143922 16 C -0.231513 17 H 0.176186 18 C -0.231501 19 H 0.176193 20 O -0.471950 21 C 0.626064 22 C 0.626054 23 O -0.457181 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033946 2 C 0.033944 3 C 0.041983 4 H 0.000000 5 H 0.000000 6 C 0.041982 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.457181 12 C 0.046488 13 H 0.000000 14 C 0.046488 15 H 0.000000 16 C -0.055327 17 H 0.000000 18 C -0.055309 19 H 0.000000 20 O -0.471950 21 C 0.626064 22 C 0.626054 23 O -0.457181 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1893.1989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4213 Y= -0.0001 Z= -1.5780 Tot= 5.6463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2585 YY= -81.9281 ZZ= -68.5669 XY= -0.0001 XZ= -1.8169 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0074 YY= -4.6770 ZZ= 8.6843 XY= -0.0001 XZ= -1.8169 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9329 YYY= -0.0011 ZZZ= 0.6465 XYY= -27.6933 XXY= 0.0007 XXZ= -10.8472 XZZ= 1.2688 YZZ= 0.0004 YYZ= -3.7347 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1246.8585 YYYY= -844.1315 ZZZZ= -405.1091 XXXY= 0.0002 XXXZ= 9.1553 YYYX= -0.0012 YYYZ= -0.0006 ZZZX= 2.7975 ZZZY= -0.0010 XXYY= -373.8477 XXZZ= -253.0629 YYZZ= -188.3270 XXYZ= 0.0001 YYXZ= 1.4098 ZZXY= 0.0002 N-N= 8.154921092928D+02 E-N=-3.058280458065D+03 KE= 6.070273284164D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003411130 -0.009542662 0.003096023 2 6 -0.003411539 -0.009539528 -0.003095511 3 6 0.000036179 0.000006787 -0.000014514 4 1 -0.000016504 0.000039143 0.000013141 5 1 -0.000016794 -0.000005576 0.000006635 6 6 0.000036939 -0.000000650 0.000014910 7 1 -0.000016355 0.000040281 -0.000011080 8 1 -0.000016769 -0.000005102 -0.000009103 9 1 -0.000001417 -0.000001018 -0.000020750 10 1 -0.000001719 0.000000148 0.000020757 11 8 -0.000000255 -0.000002731 0.000024891 12 6 -0.000024036 -0.000013356 -0.000011360 13 1 0.000013409 -0.000012126 -0.000011092 14 6 -0.000024567 -0.000013747 0.000010773 15 1 0.000013472 -0.000011949 0.000011056 16 6 0.003408761 0.009545388 0.003116783 17 1 0.000028191 0.000006224 -0.000019680 18 6 0.003433335 0.009530886 -0.003091685 19 1 0.000030349 0.000003607 0.000019967 20 8 -0.000021750 -0.000005171 -0.000002323 21 6 -0.000015419 -0.000013084 0.000016250 22 6 -0.000016520 -0.000008584 -0.000037345 23 8 -0.000005859 0.000002819 -0.000026747 ------------------------------------------------------------------- Cartesian Forces: Max 0.009545388 RMS 0.002551379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004135674 RMS 0.000836971 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020466 RMS(Int)= 0.00035772 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00035772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000133 -0.000523 0.000121 2 6 0 0.000010 0.000019 2.713677 3 6 0 1.402915 -0.000240 0.577917 4 1 0 1.987862 -0.831389 0.174265 5 1 0 1.893591 0.911672 0.213997 6 6 0 1.402936 -0.000043 2.135739 7 1 0 1.987865 -0.831317 2.539354 8 1 0 1.893636 0.911898 2.499553 9 1 0 -0.067301 -0.128792 3.791393 10 1 0 -0.067437 -0.129281 -1.077979 11 8 0 0.772341 -3.167859 -0.885279 12 6 0 -0.988054 0.757264 2.050594 13 1 0 -1.844998 1.141254 2.599314 14 6 0 -0.988152 0.757074 0.663269 15 1 0 -1.845135 1.140969 0.114542 16 6 0 -0.707155 -1.980016 2.066363 17 1 0 -1.595332 -1.959522 2.683497 18 6 0 -0.707072 -1.979890 0.646753 19 1 0 -1.595451 -1.959555 0.029537 20 8 0 1.129699 -3.234879 1.356849 21 6 0 0.421499 -2.837895 2.497526 22 6 0 0.421624 -2.837968 0.215966 23 8 0 0.772071 -3.167642 3.598871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713557 0.000000 3 C 1.517364 2.555311 0.000000 4 H 2.161664 3.330377 1.093575 0.000000 5 H 2.112826 3.265756 1.097626 1.746061 0.000000 6 C 2.555282 1.517305 1.557821 2.209220 2.182901 7 H 3.330174 2.161730 2.209092 2.365089 2.907608 8 H 3.265890 2.112627 2.183000 2.907730 2.285556 9 H 3.794036 1.087471 3.536169 4.219118 4.210157 10 H 1.087845 3.794460 2.218238 2.507055 2.568738 11 O 3.378264 4.856381 3.545755 2.838877 4.371291 12 C 2.398889 1.410450 2.908492 3.860118 3.420644 13 H 3.385703 2.172453 3.992242 4.946008 4.440663 14 C 1.410638 2.398702 2.509584 3.408666 2.920648 15 H 2.172585 3.385532 3.473745 4.311105 3.747070 16 C 2.947478 2.199918 3.253825 3.487477 4.307783 17 H 3.685490 2.527019 4.154724 4.517544 5.149249 18 C 2.199042 2.948250 2.894097 2.967317 3.913036 19 H 2.526600 3.686466 3.623512 3.759500 4.522321 20 O 3.684873 3.685342 3.338303 2.812776 4.368469 21 C 3.803352 2.877174 3.563757 3.446318 4.630423 22 C 2.876727 3.804009 3.024341 2.545820 4.028212 23 O 4.855712 3.378420 4.422280 4.320202 5.418116 6 7 8 9 10 6 C 0.000000 7 H 1.093648 0.000000 8 H 1.097626 1.746214 0.000000 9 H 2.217964 2.506961 2.568494 0.000000 10 H 3.536478 4.219268 4.210534 4.869372 0.000000 11 O 4.422585 4.320306 5.418377 5.640230 3.158373 12 C 2.509501 3.408603 2.920550 2.159459 3.379566 13 H 3.473692 4.311087 3.746991 2.488830 4.277437 14 C 2.908384 3.859969 3.420616 3.379036 2.159927 15 H 3.992130 4.945858 4.440625 4.276940 2.489147 16 C 2.894407 2.967552 3.913430 2.610014 3.704234 17 H 3.623424 3.759378 4.522365 2.629426 4.453419 18 C 3.254076 3.487671 4.308015 3.704677 2.609327 19 H 4.155249 4.517993 5.149752 4.454042 2.628939 20 O 3.338487 2.812806 4.368653 4.124026 4.123864 21 C 3.024486 2.545901 4.028417 3.041752 4.512193 22 C 3.564031 3.446432 4.630668 4.512467 3.041457 23 O 3.545762 2.838863 4.371391 3.158515 5.639976 11 12 13 14 15 11 O 0.000000 12 C 5.208161 0.000000 13 H 6.128728 1.087610 0.000000 14 C 4.571919 1.387325 2.151755 0.000000 15 H 5.139730 2.151770 2.484771 1.087610 0.000000 16 C 3.508856 2.751701 3.364677 3.088575 3.852941 17 H 4.449957 2.854869 3.111949 3.439459 4.034225 18 C 2.438659 3.088970 3.853428 2.751409 3.364253 19 H 2.811286 3.440161 4.034977 2.854908 3.111722 20 O 2.271417 4.572020 5.435354 4.571874 5.435163 21 C 3.416920 3.887385 4.580502 4.274976 5.162131 22 C 1.201904 4.275364 5.162569 3.887399 4.580438 23 O 4.484150 4.571662 5.139528 5.207643 6.128168 16 17 18 19 20 16 C 0.000000 17 H 1.081727 0.000000 18 C 1.419610 2.222104 0.000000 19 H 2.222194 2.653960 1.081937 0.000000 20 O 2.334978 3.288210 2.335157 3.288564 0.000000 21 C 1.481795 2.207653 2.331353 3.306137 1.400103 22 C 2.331134 3.305826 1.481832 2.207930 1.400186 23 O 2.438677 2.811061 3.509077 4.450256 2.271361 21 22 23 21 C 0.000000 22 C 2.281560 0.000000 23 O 1.201912 3.416949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.371340 -1.356990 0.083562 2 6 0 1.372466 1.356566 0.083741 3 6 0 1.030949 -0.779068 1.444640 4 1 0 0.082513 -1.182486 1.810195 5 1 0 1.796279 -1.143144 2.142136 6 6 0 1.031499 0.778753 1.444655 7 1 0 0.083135 1.182602 1.810136 8 1 0 1.797022 1.142412 2.142158 9 1 0 1.264115 2.434304 -0.012879 10 1 0 1.262535 -2.435068 -0.012965 11 8 0 -1.888979 -2.241628 0.063582 12 6 0 2.346879 0.693229 -0.690774 13 1 0 2.927649 1.241788 -1.428800 14 6 0 2.346394 -0.694096 -0.690868 15 1 0 2.926825 -1.242983 -1.428918 16 6 0 -0.376650 0.709622 -1.083175 17 1 0 -0.140886 1.326672 -1.939795 18 6 0 -0.376879 -0.709989 -1.083017 19 1 0 -0.141509 -1.327288 -1.939830 20 8 0 -2.040270 0.000546 0.393883 21 6 0 -1.482886 1.141073 -0.196718 22 6 0 -1.483520 -1.140486 -0.196538 23 8 0 -1.887654 2.242521 0.063223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049118 0.8610517 0.6610870 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5058546872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.681055215 A.U. after 16 cycles Convg = 0.3310D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003476939 -0.009568740 0.002985047 2 6 -0.003409086 -0.009617664 -0.003174151 3 6 0.000002185 0.000078637 -0.000028066 4 1 -0.000001111 -0.000006509 0.000010171 5 1 -0.000027084 0.000000871 0.000005930 6 6 0.000048223 0.000011626 0.000029286 7 1 -0.000028825 0.000041306 0.000002173 8 1 -0.000002849 -0.000004680 -0.000019109 9 1 -0.000002967 -0.000010673 0.000019175 10 1 0.000004136 0.000029200 0.000230481 11 8 0.000002043 0.000002241 0.000024908 12 6 -0.000037306 -0.000015560 -0.000067946 13 1 0.000018250 -0.000006493 -0.000008007 14 6 0.000033383 -0.000048000 -0.000022836 15 1 0.000018504 -0.000008409 0.000009243 16 6 0.003408150 0.009580810 0.003205584 17 1 0.000036539 0.000001153 -0.000039333 18 6 0.003326553 0.009613769 -0.003195512 19 1 0.000162412 -0.000016672 0.000112779 20 8 -0.000032472 0.000011185 -0.000046768 21 6 -0.000045072 -0.000026434 0.000012706 22 6 0.000000974 -0.000045707 -0.000030824 23 8 0.000002360 0.000004741 -0.000014932 ------------------------------------------------------------------- Cartesian Forces: Max 0.009617664 RMS 0.002565869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004170412 RMS 0.000836979 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020466 RMS(Int)= 0.00035772 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00035772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000010 0.000019 -0.000164 2 6 0 -0.000133 -0.000523 2.713393 3 6 0 1.402936 -0.000043 0.577774 4 1 0 1.987877 -0.831295 0.174131 5 1 0 1.893622 0.911918 0.213989 6 6 0 1.402915 -0.000240 2.135595 7 1 0 1.987851 -0.831411 2.539220 8 1 0 1.893604 0.911653 2.499545 9 1 0 -0.067437 -0.129264 3.791495 10 1 0 -0.067301 -0.128809 -1.077877 11 8 0 0.772133 -3.167736 -0.885173 12 6 0 -0.988152 0.757074 2.050245 13 1 0 -1.845132 1.140973 2.598972 14 6 0 -0.988054 0.757264 0.662920 15 1 0 -1.845001 1.141250 0.114201 16 6 0 -0.707073 -1.979893 2.066762 17 1 0 -1.595463 -1.959530 2.683961 18 6 0 -0.707154 -1.980013 0.647152 19 1 0 -1.595320 -1.959547 0.030002 20 8 0 1.129699 -3.234879 1.356862 21 6 0 0.421593 -2.837920 2.497708 22 6 0 0.421530 -2.837943 0.216148 23 8 0 0.772279 -3.167765 3.598977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713557 0.000000 3 C 1.517305 2.555283 0.000000 4 H 2.161730 3.330197 1.093647 0.000000 5 H 2.112626 3.265865 1.097626 1.746215 0.000000 6 C 2.555310 1.517364 1.557821 2.209112 2.182979 7 H 3.330354 2.161664 2.209201 2.365089 2.907709 8 H 3.265780 2.112827 2.182922 2.907629 2.285556 9 H 3.794461 1.087845 3.536481 4.219298 4.210506 10 H 1.087472 3.794035 2.217963 2.506944 2.568511 11 O 3.378474 4.855647 3.545759 2.838858 4.371438 12 C 2.398702 1.410638 2.908384 3.859983 3.420590 13 H 3.385533 2.172585 3.992130 4.945872 4.440596 14 C 1.410450 2.398890 2.509502 3.408607 2.920533 15 H 2.172453 3.385703 3.473693 4.311087 3.746979 16 C 2.948254 2.199045 3.254079 3.487704 4.308010 17 H 3.686447 2.526589 4.155239 4.518018 5.149727 18 C 2.199915 2.947475 2.894404 2.967573 3.913430 19 H 2.527031 3.685510 3.623431 3.759391 4.522375 20 O 3.685414 3.684800 3.338533 2.812923 4.368714 21 C 3.804075 2.876663 3.564089 3.446563 4.630715 22 C 2.877238 3.803286 3.024502 2.545946 4.028464 23 O 4.856446 3.378210 4.422654 4.320456 5.418428 6 7 8 9 10 6 C 0.000000 7 H 1.093576 0.000000 8 H 1.097626 1.746060 0.000000 9 H 2.218239 2.507072 2.568721 0.000000 10 H 3.536166 4.219087 4.210185 4.869372 0.000000 11 O 4.422212 4.320053 5.418065 5.639894 3.158618 12 C 2.509584 3.408662 2.920665 2.159922 3.379039 13 H 3.473743 4.311105 3.747082 2.489138 4.276944 14 C 2.908491 3.860104 3.420670 3.379564 2.159464 15 H 3.992241 4.945995 4.440693 4.277432 2.488838 16 C 2.894100 2.967296 3.913037 2.609341 3.704670 17 H 3.623506 3.759487 4.522310 2.628948 4.454015 18 C 3.253822 3.487443 4.307788 3.704241 2.609999 19 H 4.154734 4.517520 5.149274 4.453447 2.629418 20 O 3.338257 2.812660 4.368409 4.123762 4.124128 21 C 3.024326 2.545775 4.028165 3.041357 4.512550 22 C 3.563700 3.446186 4.630375 4.512110 3.041852 23 O 3.545758 2.838882 4.371243 3.158271 5.640312 11 12 13 14 15 11 O 0.000000 12 C 5.207631 0.000000 13 H 6.128158 1.087610 0.000000 14 C 4.571704 1.387325 2.151770 0.000000 15 H 5.139601 2.151754 2.484771 1.087610 0.000000 16 C 3.508980 2.751412 3.364258 3.088973 3.853428 17 H 4.450168 2.854883 3.111700 3.440134 4.034944 18 C 2.438646 3.088572 3.852941 2.751698 3.364672 19 H 2.811068 3.439486 4.034258 2.854894 3.111972 20 O 2.271361 4.571844 5.435120 4.572050 5.435398 21 C 3.416949 3.887362 4.580380 4.275383 5.162591 22 C 1.201912 4.274958 5.162110 3.887422 4.580560 23 O 4.484150 4.571876 5.139657 5.208173 6.128738 16 17 18 19 20 16 C 0.000000 17 H 1.081937 0.000000 18 C 1.419610 2.222185 0.000000 19 H 2.222114 2.653960 1.081727 0.000000 20 O 2.335097 3.288498 2.335038 3.288276 0.000000 21 C 1.481826 2.207889 2.331229 3.305911 1.400186 22 C 2.331259 3.306051 1.481801 2.207694 1.400104 23 O 2.438689 2.811279 3.508952 4.450045 2.271417 21 22 23 21 C 0.000000 22 C 2.281560 0.000000 23 O 1.201904 3.416920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.372576 1.356524 0.083723 2 6 0 -1.371230 -1.357032 0.083579 3 6 0 -1.031563 0.778758 1.444646 4 1 0 -0.083249 1.182716 1.810137 5 1 0 -1.797137 1.142334 2.142135 6 6 0 -1.030885 -0.779064 1.444650 7 1 0 -0.082399 -1.182373 1.810194 8 1 0 -1.796164 -1.143222 2.142160 9 1 0 -1.262354 -2.435104 -0.012930 10 1 0 -1.264296 2.434268 -0.012914 11 8 0 1.887579 2.242559 0.063231 12 6 0 -2.346338 -0.694227 -0.690859 13 1 0 -2.926728 -1.243172 -1.428898 14 6 0 -2.346936 0.693098 -0.690783 15 1 0 -2.927747 1.241599 -1.428820 16 6 0 0.376940 -0.709905 -1.083009 17 1 0 0.141590 -1.327218 -1.939818 18 6 0 0.376590 0.709705 -1.083183 19 1 0 0.140805 1.326741 -1.939807 20 8 0 2.040270 0.000588 0.393883 21 6 0 1.483559 -1.140461 -0.196541 22 6 0 1.482848 1.141099 -0.196714 23 8 0 1.889055 -2.241590 0.063575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049118 0.8610517 0.6610870 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5058549863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.681055223 A.U. after 16 cycles Convg = 0.3310D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003408676 -0.009620801 0.003174662 2 6 -0.003477349 -0.009565597 -0.002984532 3 6 0.000047464 0.000019063 -0.000028891 4 1 -0.000028974 0.000040169 -0.000000112 5 1 -0.000002874 -0.000005153 0.000016642 6 6 0.000002943 0.000071205 0.000028460 7 1 -0.000000960 -0.000005378 -0.000008107 8 1 -0.000027060 0.000001345 -0.000008398 9 1 0.000004438 0.000028031 -0.000230478 10 1 -0.000003269 -0.000009507 -0.000019167 11 8 0.000007964 -0.000000808 0.000013078 12 6 0.000033916 -0.000047611 0.000022249 13 1 0.000018442 -0.000008586 -0.000009278 14 6 -0.000037840 -0.000015949 0.000067360 15 1 0.000018313 -0.000006315 0.000007972 16 6 0.003301993 0.009628274 0.003220598 17 1 0.000160253 -0.000014058 -0.000112482 18 6 0.003432721 0.009566308 -0.003180486 19 1 0.000038698 -0.000001466 0.000039623 20 8 -0.000032478 0.000011189 0.000042122 21 6 0.000002068 -0.000050211 0.000009724 22 6 -0.000046173 -0.000021934 -0.000033802 23 8 -0.000003558 0.000007790 -0.000026757 ------------------------------------------------------------------- Cartesian Forces: Max 0.009628274 RMS 0.002565886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004168782 RMS 0.000836958 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.02479 -0.00704 0.00864 0.01274 0.01288 Eigenvalues --- 0.01425 0.01445 0.01517 0.01556 0.01589 Eigenvalues --- 0.01628 0.01817 0.01880 0.02110 0.02160 Eigenvalues --- 0.02202 0.02210 0.02212 0.02996 0.03594 Eigenvalues --- 0.03726 0.04905 0.05596 0.08283 0.09021 Eigenvalues --- 0.09290 0.10358 0.11017 0.11440 0.13112 Eigenvalues --- 0.13835 0.15453 0.15677 0.16103 0.19008 Eigenvalues --- 0.19536 0.22370 0.23196 0.24904 0.24917 Eigenvalues --- 0.25173 0.25187 0.29311 0.30318 0.30962 Eigenvalues --- 0.32798 0.32824 0.33585 0.33946 0.33946 Eigenvalues --- 0.34106 0.34110 0.34487 0.35091 0.35091 Eigenvalues --- 0.38318 0.39896 0.41124 0.43206 0.43298 Eigenvalues --- 0.45440 0.98585 0.997561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00789 -0.00937 -0.07288 0.39937 0.16722 R6 R7 R8 R9 R10 1 -0.00980 -0.00812 -0.07462 0.40884 0.17431 R11 R12 R13 R14 R15 1 0.00001 -0.00258 0.01924 -0.01759 0.03820 R16 R17 R18 R19 R20 1 0.00660 0.00038 -0.00242 0.04227 0.01050 R21 R22 R23 R24 R25 1 -0.01301 0.25346 0.25587 0.00252 0.00124 R26 R27 R28 R29 R30 1 0.06896 0.17439 -0.01206 0.00114 0.16202 R31 R32 R33 R34 R35 1 -0.02764 -0.00481 -0.08292 -0.00981 -0.00452 R36 R37 R38 R39 A1 1 -0.00754 -0.00639 -0.00581 0.00313 0.02748 A2 A3 A4 A5 A6 1 0.04712 0.02598 0.02725 0.04901 0.02640 A7 A8 A9 A10 A11 1 0.01181 -0.01478 0.01848 -0.00494 -0.00105 A12 A13 A14 A15 A16 1 -0.01220 0.01846 0.01083 -0.01476 -0.00016 A17 A18 A19 A20 A21 1 -0.01286 -0.00419 -0.00818 0.02496 -0.01784 A22 A23 A24 A25 A26 1 0.02215 -0.00835 -0.01647 0.04426 0.04699 A27 A28 A29 A30 A31 1 0.01223 0.04128 0.01100 0.04334 -0.01029 A32 A33 A34 A35 A36 1 -0.00162 0.00186 0.00079 0.00202 0.00127 A37 D1 D2 D3 D4 1 -0.00220 0.08908 0.08101 0.06721 -0.10984 D5 D6 D7 D8 D9 1 -0.11791 -0.13170 0.13603 0.15091 -0.07038 D10 D11 D12 D13 D14 1 -0.05551 -0.06698 -0.08925 -0.08159 0.13600 D15 D16 D17 D18 D19 1 0.11374 0.12140 -0.15204 -0.14465 0.05841 D20 D21 D22 D23 D24 1 0.06580 -0.00108 0.02752 0.01431 -0.03031 D25 D26 D27 D28 D29 1 -0.00171 -0.01492 -0.01606 0.01254 -0.00067 D30 D31 D32 D33 D34 1 0.00567 -0.00809 0.01172 -0.00203 -0.00961 D35 D36 D37 D38 D39 1 -0.17125 0.16542 0.00379 0.12432 0.16521 D40 D41 D42 D43 D44 1 -0.03687 0.00402 -0.01281 0.03055 -0.16187 D45 D46 D47 D48 D49 1 -0.11851 0.05866 0.02212 -0.01759 -0.05632 RFO step: Lambda0=2.673257543D-03 Lambda=-7.04051262D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02751973 RMS(Int)= 0.00060084 Iteration 2 RMS(Cart)= 0.00053263 RMS(Int)= 0.00021115 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 0.00032 0.00000 0.00451 0.00448 2.87175 R2 2.05514 0.00098 0.00000 -0.00083 -0.00105 2.05409 R3 2.66528 0.00113 0.00000 0.00570 0.00570 2.67098 R4 4.15739 -0.00413 0.00000 -0.09555 -0.09571 4.06167 R5 4.77546 -0.00201 0.00000 -0.06082 -0.06105 4.71441 R6 2.86727 0.00032 0.00000 -0.00437 -0.00440 2.86287 R7 2.05514 0.00098 0.00000 0.00074 0.00054 2.05568 R8 2.66528 0.00113 0.00000 -0.00397 -0.00397 2.66131 R9 4.15739 -0.00414 0.00000 0.09307 0.09290 4.25029 R10 4.77544 -0.00200 0.00000 0.06154 0.06133 4.83677 R11 2.06669 -0.00030 0.00000 -0.00107 -0.00101 2.06568 R12 2.07421 -0.00002 0.00000 -0.00033 -0.00033 2.07389 R13 2.94390 -0.00019 0.00000 -0.00020 -0.00017 2.94373 R14 5.36465 0.00013 0.00000 -0.01506 -0.01486 5.34980 R15 5.31562 -0.00041 0.00000 -0.02763 -0.02767 5.28794 R16 4.81119 -0.00070 0.00000 -0.02066 -0.02078 4.79041 R17 2.06669 -0.00029 0.00000 0.00115 0.00122 2.06791 R18 2.07421 -0.00002 0.00000 0.00039 0.00039 2.07461 R19 5.31539 -0.00041 0.00000 0.02731 0.02727 5.34266 R20 4.81110 -0.00070 0.00000 0.02367 0.02356 4.83466 R21 5.36466 0.00012 0.00000 0.01546 0.01567 5.38033 R22 4.93200 -0.00180 0.00000 0.04462 0.04501 4.97701 R23 4.93197 -0.00180 0.00000 -0.04741 -0.04702 4.88495 R24 2.27129 -0.00008 0.00000 -0.00145 -0.00154 2.26975 R25 2.05528 -0.00002 0.00000 0.00021 0.00021 2.05550 R26 2.62175 -0.00037 0.00000 -0.00093 -0.00100 2.62075 R27 5.20014 -0.00192 0.00000 0.06756 0.06727 5.26741 R28 5.39500 -0.00029 0.00000 0.06223 0.06253 5.45753 R29 2.05528 -0.00002 0.00000 -0.00025 -0.00025 2.05504 R30 5.20014 -0.00191 0.00000 -0.06750 -0.06779 5.13235 R31 5.39505 -0.00029 0.00000 -0.05969 -0.05937 5.33567 R32 2.04411 0.00104 0.00000 -0.00201 -0.00199 2.04212 R33 2.68253 0.00058 0.00000 0.00105 0.00127 2.68380 R34 2.80021 0.00001 0.00000 -0.00584 -0.00584 2.79437 R35 2.04411 0.00104 0.00000 0.00182 0.00184 2.04595 R36 2.80022 0.00002 0.00000 0.00606 0.00607 2.80628 R37 2.64586 0.00011 0.00000 -0.00175 -0.00188 2.64398 R38 2.64586 0.00010 0.00000 0.00193 0.00180 2.64766 R39 2.27129 -0.00008 0.00000 0.00137 0.00128 2.27257 A1 2.02049 -0.00014 0.00000 -0.00504 -0.00541 2.01508 A2 2.05863 -0.00055 0.00000 -0.01037 -0.01062 2.04802 A3 2.07847 -0.00005 0.00000 -0.00743 -0.00787 2.07060 A4 2.02049 -0.00014 0.00000 0.00474 0.00441 2.02490 A5 2.05863 -0.00055 0.00000 0.00977 0.00956 2.06819 A6 2.07846 -0.00005 0.00000 0.00713 0.00674 2.08520 A7 1.93251 0.00030 0.00000 0.00236 0.00236 1.93487 A8 1.86211 -0.00020 0.00000 0.00094 0.00100 1.86311 A9 1.96149 0.00005 0.00000 -0.00047 -0.00065 1.96084 A10 1.84426 -0.00027 0.00000 -0.00336 -0.00340 1.84087 A11 1.94883 0.00003 0.00000 -0.00067 -0.00061 1.94821 A12 1.90867 0.00005 0.00000 0.00110 0.00120 1.90987 A13 1.96149 0.00005 0.00000 0.00008 -0.00009 1.96140 A14 1.93251 0.00030 0.00000 -0.00355 -0.00354 1.92897 A15 1.86211 -0.00020 0.00000 -0.00010 -0.00005 1.86206 A16 1.94880 0.00003 0.00000 0.00024 0.00028 1.94908 A17 1.90870 0.00004 0.00000 -0.00042 -0.00032 1.90838 A18 1.84426 -0.00026 0.00000 0.00403 0.00400 1.84826 A19 2.09936 0.00004 0.00000 0.00134 0.00133 2.10068 A20 2.06023 -0.00008 0.00000 0.00736 0.00703 2.06726 A21 2.09962 0.00002 0.00000 -0.00292 -0.00294 2.09667 A22 2.06023 -0.00008 0.00000 -0.00781 -0.00814 2.05209 A23 2.09936 0.00004 0.00000 -0.00117 -0.00117 2.09818 A24 2.09962 0.00002 0.00000 0.00337 0.00334 2.10296 A25 2.17796 -0.00027 0.00000 0.01499 0.01415 2.19210 A26 2.06063 -0.00043 0.00000 0.01422 0.01358 2.07421 A27 1.86598 -0.00010 0.00000 0.00594 0.00569 1.87167 A28 2.17797 -0.00028 0.00000 -0.01543 -0.01630 2.16168 A29 1.86587 -0.00007 0.00000 -0.00621 -0.00648 1.85939 A30 2.06068 -0.00044 0.00000 -0.01469 -0.01539 2.04530 A31 1.90463 -0.00003 0.00000 0.00015 0.00002 1.90465 A32 1.88847 0.00011 0.00000 0.00010 0.00016 1.88863 A33 2.27527 -0.00005 0.00000 0.00017 0.00012 2.27539 A34 2.11907 -0.00005 0.00000 -0.00058 -0.00065 2.11843 A35 2.27520 -0.00003 0.00000 -0.00019 -0.00022 2.27498 A36 2.11907 -0.00005 0.00000 0.00058 0.00052 2.11960 A37 1.88854 0.00009 0.00000 -0.00018 -0.00013 1.88841 D1 -0.81685 -0.00027 0.00000 -0.01457 -0.01443 -0.83128 D2 1.18178 -0.00054 0.00000 -0.01684 -0.01670 1.16508 D3 -3.00960 -0.00059 0.00000 -0.01516 -0.01496 -3.02455 D4 2.84596 0.00114 0.00000 0.03108 0.03104 2.87700 D5 -1.43859 0.00087 0.00000 0.02881 0.02877 -1.40982 D6 0.65322 0.00082 0.00000 0.03049 0.03051 0.68373 D7 -0.69021 -0.00084 0.00000 -0.04081 -0.04068 -0.73089 D8 2.68415 -0.00077 0.00000 -0.01441 -0.01431 2.66985 D9 2.99024 0.00066 0.00000 0.00571 0.00556 2.99580 D10 0.08142 0.00072 0.00000 0.03211 0.03193 0.11335 D11 3.00961 0.00059 0.00000 -0.01496 -0.01516 2.99446 D12 0.81690 0.00027 0.00000 -0.01258 -0.01272 0.80419 D13 -1.18173 0.00054 0.00000 -0.01550 -0.01563 -1.19736 D14 -0.65322 -0.00082 0.00000 0.02831 0.02827 -0.62495 D15 -2.84593 -0.00114 0.00000 0.03069 0.03071 -2.81521 D16 1.43862 -0.00087 0.00000 0.02777 0.02780 1.46642 D17 -2.68415 0.00077 0.00000 -0.01130 -0.01140 -2.69555 D18 0.69021 0.00084 0.00000 -0.03852 -0.03863 0.65158 D19 -0.08143 -0.00072 0.00000 0.03274 0.03290 -0.04854 D20 -2.99026 -0.00066 0.00000 0.00552 0.00567 -2.98459 D21 0.00000 0.00000 0.00000 -0.02448 -0.02449 -0.02449 D22 2.18381 0.00046 0.00000 -0.02895 -0.02904 2.15477 D23 -2.06457 0.00018 0.00000 -0.02413 -0.02416 -2.08874 D24 -2.18383 -0.00046 0.00000 -0.02673 -0.02665 -2.21048 D25 -0.00002 0.00000 0.00000 -0.03120 -0.03120 -0.03122 D26 2.03478 -0.00028 0.00000 -0.02637 -0.02632 2.00846 D27 2.06455 -0.00019 0.00000 -0.02289 -0.02286 2.04170 D28 -2.03482 0.00028 0.00000 -0.02735 -0.02741 -2.06223 D29 -0.00002 0.00000 0.00000 -0.02253 -0.02253 -0.02255 D30 0.00000 0.00000 0.00000 0.04652 0.04651 0.04651 D31 2.90878 -0.00006 0.00000 0.01949 0.01943 2.92821 D32 -2.90879 0.00006 0.00000 0.01871 0.01876 -2.89003 D33 -0.00001 0.00000 0.00000 -0.00832 -0.00833 -0.00833 D34 -0.00003 0.00000 0.00000 -0.08862 -0.08857 -0.08860 D35 -2.51493 0.00139 0.00000 -0.02772 -0.02813 -2.54306 D36 2.51491 -0.00139 0.00000 -0.02971 -0.02927 2.48564 D37 0.00002 0.00000 0.00000 0.03119 0.03117 0.03119 D38 2.64894 -0.00122 0.00000 0.02953 0.02967 2.67862 D39 -0.52241 -0.00085 0.00000 0.01756 0.01758 -0.50483 D40 0.08469 0.00001 0.00000 -0.02531 -0.02539 0.05930 D41 -3.08666 0.00037 0.00000 -0.03728 -0.03749 -3.12415 D42 3.08665 -0.00037 0.00000 -0.03504 -0.03480 3.05184 D43 -0.08472 0.00000 0.00000 -0.02685 -0.02674 -0.11146 D44 0.52245 0.00085 0.00000 0.02163 0.02159 0.54404 D45 -2.64891 0.00122 0.00000 0.02982 0.02965 -2.61926 D46 -0.14006 -0.00001 0.00000 0.00851 0.00853 -0.13153 D47 3.02810 -0.00034 0.00000 0.01918 0.01931 3.04741 D48 -3.02810 0.00034 0.00000 0.01842 0.01829 -3.00981 D49 0.14008 0.00001 0.00000 0.01112 0.01110 0.15118 Item Value Threshold Converged? Maximum Force 0.004136 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.092988 0.001800 NO RMS Displacement 0.027528 0.001200 NO Predicted change in Energy=-3.424894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002694 -0.031282 0.002435 2 6 0 -0.002840 0.029694 2.714362 3 6 0 1.405923 -0.007317 0.585318 4 1 0 2.004606 -0.833397 0.192815 5 1 0 1.887424 0.905935 0.213118 6 6 0 1.400080 0.007968 2.142986 7 1 0 1.970200 -0.829055 2.557512 8 1 0 1.899837 0.918100 2.499559 9 1 0 -0.081565 -0.102214 3.791278 10 1 0 -0.053241 -0.157264 -1.075767 11 8 0 0.743282 -3.118634 -0.903204 12 6 0 -0.995426 0.758620 2.031165 13 1 0 -1.857974 1.148495 2.567025 14 6 0 -0.980482 0.755476 0.644410 15 1 0 -1.831064 1.134228 0.082566 16 6 0 -0.706998 -2.013183 2.090248 17 1 0 -1.583636 -1.983291 2.721441 18 6 0 -0.707083 -1.946513 0.671608 19 1 0 -1.606030 -1.936926 0.068298 20 8 0 1.129284 -3.234407 1.332648 21 6 0 0.429940 -2.870677 2.488588 22 6 0 0.412023 -2.805592 0.208064 23 8 0 0.800872 -3.215423 3.579363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712618 0.000000 3 C 1.519664 2.553197 0.000000 4 H 2.165014 3.336610 1.093109 0.000000 5 H 2.115413 3.255322 1.097454 1.743393 0.000000 6 C 2.556597 1.514968 1.557754 2.208283 2.183630 7 H 3.322039 2.157531 2.209799 2.364951 2.917743 8 H 3.276600 2.110826 2.182812 2.898238 2.286507 9 H 3.790444 1.087817 3.535507 4.223230 4.206722 10 H 1.086978 3.795072 2.216044 2.510218 2.560820 11 O 3.301574 4.853396 3.512134 2.830990 4.330403 12 C 2.394981 1.408303 2.905790 3.861896 3.411425 13 H 3.380989 2.171393 3.989498 4.948161 4.430319 14 C 1.413420 2.401508 2.506047 3.411628 2.904055 15 H 2.174282 3.389506 3.469001 4.312315 3.727776 16 C 2.964887 2.249156 3.279138 3.513537 4.333116 17 H 3.704021 2.559507 4.171925 4.537806 5.166001 18 C 2.149345 2.928174 2.869272 2.970106 3.883059 19 H 2.494756 3.665988 3.614217 3.777562 4.506335 20 O 3.646735 3.720913 3.324024 2.798259 4.355520 21 C 3.798112 2.941161 3.574047 3.449733 4.643794 22 C 2.811872 3.806901 2.993409 2.534976 3.994029 23 O 4.854921 3.453255 4.429711 4.311813 5.431187 6 7 8 9 10 6 C 0.000000 7 H 1.094293 0.000000 8 H 1.097835 1.749531 0.000000 9 H 2.219072 2.502043 2.575953 0.000000 10 H 3.535508 4.212640 4.213535 4.867439 0.000000 11 O 4.414328 4.327130 5.404779 5.640685 3.071472 12 C 2.512853 3.404804 2.937239 2.161984 3.373364 13 H 3.477863 4.308795 3.765472 2.493732 4.269895 14 C 2.910596 3.857100 3.429907 3.383262 2.156821 15 H 3.994256 4.942615 4.450639 4.282999 2.484016 16 C 2.920207 2.964436 3.944051 2.633718 3.727665 17 H 3.633494 3.740172 4.538930 2.634239 4.482775 18 C 3.228790 3.460230 4.282925 3.677643 2.585003 19 H 4.138072 4.495886 5.133547 4.421622 2.624354 20 O 3.353054 2.827215 4.381637 4.161929 4.082602 21 C 3.057320 2.558393 4.063933 3.102101 4.505630 22 C 3.554757 3.443039 4.618487 4.515674 2.979653 23 O 3.579452 2.847150 4.411316 3.242788 5.634899 11 12 13 14 15 11 O 0.000000 12 C 5.163984 0.000000 13 H 6.084194 1.087721 0.000000 14 C 4.513890 1.386839 2.149629 0.000000 15 H 5.068119 2.153233 2.484646 1.087480 0.000000 16 C 3.505152 2.787395 3.398275 3.135397 3.898783 17 H 4.454392 2.888000 3.147569 3.489799 4.091920 18 C 2.440791 3.041264 3.807392 2.715922 3.331857 19 H 2.803483 3.389934 3.978308 2.823516 3.079420 20 O 2.271879 4.576744 5.445845 4.565517 5.423222 21 C 3.415247 3.925901 4.625414 4.305725 5.190408 22 C 1.201101 4.243609 5.133458 3.848464 4.535346 23 O 4.483981 4.627810 5.209422 5.249306 6.170425 16 17 18 19 20 16 C 0.000000 17 H 1.080645 0.000000 18 C 1.420206 2.229689 0.000000 19 H 2.214127 2.653643 1.082673 0.000000 20 O 2.331797 3.294537 2.338352 3.280851 0.000000 21 C 1.478715 2.212727 2.334163 3.297706 1.399135 22 C 2.328678 3.312990 1.485021 2.201512 1.401084 23 O 2.436497 2.817811 3.512706 4.444695 2.270670 21 22 23 21 C 0.000000 22 C 2.281523 0.000000 23 O 1.202594 3.418307 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.365299 1.325460 0.084350 2 6 0 -1.376567 -1.387134 0.082252 3 6 0 -1.037304 0.742627 1.448939 4 1 0 -0.097859 1.150627 1.830864 5 1 0 -1.812941 1.097876 2.139294 6 6 0 -1.025278 -0.815057 1.440358 7 1 0 -0.067506 -1.213750 1.788487 8 1 0 -1.780231 -1.188391 2.144566 9 1 0 -1.248194 -2.461426 -0.030715 10 1 0 -1.276255 2.405808 0.004092 11 8 0 1.792523 2.288692 0.057233 12 6 0 -2.336931 -0.717921 -0.700801 13 1 0 -2.914752 -1.261197 -1.445188 14 6 0 -2.355421 0.668656 -0.681171 15 1 0 -2.939470 1.223105 -1.411983 16 6 0 0.422574 -0.725251 -1.094059 17 1 0 0.192216 -1.357139 -1.939900 18 6 0 0.332143 0.691900 -1.071927 19 1 0 0.093658 1.294673 -1.939089 20 8 0 2.039100 0.055496 0.394080 21 6 0 1.537513 -1.107219 -0.200969 22 6 0 1.428648 1.171690 -0.192855 23 8 0 1.981734 -2.191276 0.070548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055915 0.8609244 0.6612269 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.6002727920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827049. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.680403395 A.U. after 13 cycles Convg = 0.3853D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002832276 -0.008236490 0.005293512 2 6 -0.004238775 -0.010515707 -0.001281398 3 6 0.000227681 0.000372450 -0.000092122 4 1 -0.000157925 -0.000518028 0.000047987 5 1 -0.000336781 0.000169811 0.000132101 6 6 -0.000095492 -0.000540165 -0.000076883 7 1 0.000182644 0.000693667 -0.000003755 8 1 0.000266556 -0.000211033 0.000101353 9 1 0.000102005 0.001163601 -0.000289458 10 1 -0.000170208 -0.001278806 -0.000422233 11 8 0.000566709 0.000569143 -0.000418507 12 6 0.000522120 0.002805947 0.001716422 13 1 0.000148561 -0.000252713 0.000321673 14 6 -0.000538223 -0.002657893 0.001161864 15 1 -0.000124202 0.000250306 0.000289381 16 6 0.005094950 0.014369312 -0.000003550 17 1 -0.000508480 -0.000300213 -0.000231703 18 6 0.002038612 0.004492725 -0.006916303 19 1 0.000384077 0.000396259 -0.000254138 20 8 -0.000081966 -0.000092918 -0.001917770 21 6 0.000645415 0.003253231 0.001468609 22 6 -0.000549995 -0.003080233 0.001555907 23 8 -0.000545005 -0.000852254 -0.000180989 ------------------------------------------------------------------- Cartesian Forces: Max 0.014369312 RMS 0.002937593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005016815 RMS 0.001357092 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02476 -0.00728 0.00864 0.01287 0.01293 Eigenvalues --- 0.01423 0.01445 0.01518 0.01552 0.01595 Eigenvalues --- 0.01631 0.01865 0.01892 0.02072 0.02173 Eigenvalues --- 0.02210 0.02215 0.02268 0.03570 0.03730 Eigenvalues --- 0.04803 0.05596 0.05756 0.08275 0.09036 Eigenvalues --- 0.09331 0.10349 0.10864 0.11582 0.12998 Eigenvalues --- 0.13933 0.15420 0.15711 0.16142 0.19039 Eigenvalues --- 0.19581 0.22365 0.23194 0.24865 0.24937 Eigenvalues --- 0.25138 0.25275 0.29310 0.30311 0.30951 Eigenvalues --- 0.32748 0.32880 0.33768 0.33946 0.33948 Eigenvalues --- 0.34110 0.34197 0.34496 0.35091 0.35091 Eigenvalues --- 0.38305 0.39902 0.41127 0.43240 0.43305 Eigenvalues --- 0.45440 0.98592 0.997691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00835 -0.00890 -0.07329 0.40782 0.17253 R6 R7 R8 R9 R10 1 -0.00935 -0.00860 -0.07431 0.40038 0.16910 R11 R12 R13 R14 R15 1 0.00008 -0.00255 0.01927 -0.01575 0.03894 R16 R17 R18 R19 R20 1 0.00872 0.00032 -0.00245 0.04150 0.00808 R21 R22 R23 R24 R25 1 -0.01460 0.24876 0.26124 0.00262 0.00123 R26 R27 R28 R29 R30 1 0.06901 0.16743 -0.01351 0.00116 0.16896 R31 R32 R33 R34 R35 1 -0.02605 -0.00490 -0.08300 -0.00912 -0.00443 R36 R37 R38 R39 A1 1 -0.00824 -0.00626 -0.00596 0.00302 0.03092 A2 A3 A4 A5 A6 1 0.05003 0.03056 0.02393 0.04626 0.02206 A7 A8 A9 A10 A11 1 0.01156 -0.01479 0.01858 -0.00492 -0.00095 A12 A13 A14 A15 A16 1 -0.01221 0.01847 0.01112 -0.01480 -0.00023 A17 A18 A19 A20 A21 1 -0.01290 -0.00422 -0.00806 0.02445 -0.01765 A22 A23 A24 A25 A26 1 0.02270 -0.00854 -0.01675 0.03993 0.04256 A27 A28 A29 A30 A31 1 0.01043 0.04542 0.01270 0.04765 -0.01032 A32 A33 A34 A35 A36 1 -0.00104 0.00179 0.00076 0.00214 0.00135 A37 D1 D2 D3 D4 1 -0.00272 0.08959 0.08138 0.06764 -0.11063 D5 D6 D7 D8 D9 1 -0.11884 -0.13257 0.13730 0.15071 -0.06985 D10 D11 D12 D13 D14 1 -0.05644 -0.06631 -0.08851 -0.08098 0.13500 D15 D16 D17 D18 D19 1 0.11279 0.12032 -0.15221 -0.14331 0.05701 D20 D21 D22 D23 D24 1 0.06591 0.00124 0.03007 0.01670 -0.02782 D25 D26 D27 D28 D29 1 0.00102 -0.01235 -0.01368 0.01516 0.00179 D30 D31 D32 D33 D34 1 0.00345 -0.00869 0.01118 -0.00096 -0.01072 D35 D36 D37 D38 D39 1 -0.17108 0.16551 0.00515 0.12407 0.16680 D40 D41 D42 D43 D44 1 -0.03807 0.00466 -0.01236 0.02949 -0.16039 D45 D46 D47 D48 D49 1 -0.11855 0.05885 0.02069 -0.01900 -0.05639 RFO step: Lambda0=2.740550764D-03 Lambda=-7.77111258D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.086 Iteration 1 RMS(Cart)= 0.02325256 RMS(Int)= 0.00032758 Iteration 2 RMS(Cart)= 0.00027935 RMS(Int)= 0.00012364 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87175 -0.00094 0.00000 0.00265 0.00263 2.87438 R2 2.05409 0.00347 0.00000 0.00189 0.00198 2.05607 R3 2.67098 0.00035 0.00000 0.00325 0.00321 2.67418 R4 4.06167 -0.00494 0.00000 -0.09956 -0.09972 3.96195 R5 4.71441 -0.00245 0.00000 -0.07084 -0.07073 4.64367 R6 2.86287 0.00165 0.00000 -0.00288 -0.00285 2.86002 R7 2.05568 -0.00115 0.00000 -0.00166 -0.00156 2.05412 R8 2.66131 0.00166 0.00000 -0.00596 -0.00597 2.65534 R9 4.25029 -0.00336 0.00000 0.12102 0.12077 4.37106 R10 4.83677 -0.00182 0.00000 0.07264 0.07282 4.90959 R11 2.06568 0.00066 0.00000 0.00105 0.00106 2.06674 R12 2.07389 -0.00005 0.00000 -0.00056 -0.00056 2.07333 R13 2.94373 -0.00021 0.00000 0.00034 0.00039 2.94412 R14 5.34980 0.00095 0.00000 -0.00114 -0.00113 5.34867 R15 5.28794 0.00005 0.00000 -0.01897 -0.01896 5.26899 R16 4.79041 -0.00052 0.00000 -0.01297 -0.01297 4.77744 R17 2.06791 -0.00131 0.00000 -0.00117 -0.00113 2.06678 R18 2.07461 -0.00002 0.00000 0.00038 0.00038 2.07498 R19 5.34266 -0.00063 0.00000 0.02658 0.02664 5.36931 R20 4.83466 -0.00110 0.00000 0.00865 0.00868 4.84334 R21 5.38033 -0.00063 0.00000 0.00392 0.00393 5.38426 R22 4.97701 0.00134 0.00000 0.11864 0.11844 5.09545 R23 4.88495 -0.00502 0.00000 -0.10673 -0.10690 4.77804 R24 2.26975 -0.00003 0.00000 -0.00162 -0.00163 2.26812 R25 2.05550 -0.00005 0.00000 0.00023 0.00023 2.05573 R26 2.62075 -0.00015 0.00000 0.00141 0.00153 2.62228 R27 5.26741 -0.00325 0.00000 0.04087 0.04101 5.30842 R28 5.45753 -0.00387 0.00000 -0.00414 -0.00415 5.45338 R29 2.05504 0.00003 0.00000 -0.00015 -0.00015 2.05489 R30 5.13235 -0.00028 0.00000 -0.02524 -0.02512 5.10723 R31 5.33567 0.00336 0.00000 0.00422 0.00426 5.33993 R32 2.04212 0.00223 0.00000 0.00088 0.00080 2.04292 R33 2.68380 0.00084 0.00000 -0.00084 -0.00097 2.68283 R34 2.79437 -0.00049 0.00000 -0.00758 -0.00756 2.78680 R35 2.04595 0.00011 0.00000 -0.00041 -0.00048 2.04547 R36 2.80628 0.00067 0.00000 0.00770 0.00769 2.81397 R37 2.64398 0.00125 0.00000 -0.00006 -0.00011 2.64387 R38 2.64766 -0.00110 0.00000 -0.00044 -0.00049 2.64717 R39 2.27257 0.00019 0.00000 0.00180 0.00180 2.27437 A1 2.01508 -0.00050 0.00000 -0.00654 -0.00678 2.00830 A2 2.04802 -0.00033 0.00000 -0.00612 -0.00640 2.04161 A3 2.07060 0.00013 0.00000 -0.00757 -0.00779 2.06281 A4 2.02490 0.00017 0.00000 0.00686 0.00636 2.03125 A5 2.06819 -0.00057 0.00000 0.00889 0.00846 2.07665 A6 2.08520 -0.00029 0.00000 0.00789 0.00742 2.09262 A7 1.93487 -0.00038 0.00000 -0.00140 -0.00142 1.93344 A8 1.86311 -0.00010 0.00000 -0.00189 -0.00189 1.86122 A9 1.96084 0.00009 0.00000 0.00069 0.00069 1.96153 A10 1.84087 0.00030 0.00000 0.00354 0.00354 1.84441 A11 1.94821 0.00036 0.00000 -0.00161 -0.00156 1.94666 A12 1.90987 -0.00028 0.00000 0.00089 0.00084 1.91071 A13 1.96140 0.00001 0.00000 0.00039 0.00045 1.96185 A14 1.92897 0.00101 0.00000 0.00186 0.00181 1.93078 A15 1.86206 -0.00030 0.00000 0.00101 0.00100 1.86306 A16 1.94908 -0.00029 0.00000 0.00206 0.00208 1.95116 A17 1.90838 0.00033 0.00000 -0.00161 -0.00168 1.90669 A18 1.84826 -0.00082 0.00000 -0.00411 -0.00407 1.84419 A19 2.10068 0.00036 0.00000 0.00033 0.00025 2.10094 A20 2.06726 -0.00187 0.00000 0.00102 0.00116 2.06842 A21 2.09667 0.00116 0.00000 -0.00142 -0.00148 2.09520 A22 2.05209 0.00172 0.00000 0.00050 0.00063 2.05273 A23 2.09818 -0.00028 0.00000 -0.00104 -0.00110 2.09709 A24 2.10296 -0.00102 0.00000 0.00069 0.00064 2.10360 A25 2.19210 -0.00027 0.00000 0.01101 0.01072 2.20282 A26 2.07421 -0.00165 0.00000 0.00649 0.00611 2.08032 A27 1.87167 0.00027 0.00000 0.00481 0.00465 1.87631 A28 2.16168 0.00011 0.00000 -0.00862 -0.00882 2.15286 A29 1.85939 -0.00054 0.00000 -0.00539 -0.00549 1.85390 A30 2.04530 0.00067 0.00000 -0.00751 -0.00770 2.03759 A31 1.90465 0.00002 0.00000 -0.00040 -0.00047 1.90419 A32 1.88863 -0.00019 0.00000 0.00101 0.00096 1.88959 A33 2.27539 0.00019 0.00000 0.00055 0.00047 2.27586 A34 2.11843 0.00006 0.00000 -0.00075 -0.00084 2.11759 A35 2.27498 -0.00022 0.00000 -0.00022 -0.00025 2.27473 A36 2.11960 -0.00026 0.00000 0.00061 0.00057 2.12017 A37 1.88841 0.00046 0.00000 -0.00071 -0.00077 1.88763 D1 -0.83128 -0.00076 0.00000 -0.02255 -0.02256 -0.85384 D2 1.16508 -0.00065 0.00000 -0.02012 -0.02013 1.14495 D3 -3.02455 -0.00101 0.00000 -0.01985 -0.01992 -3.04447 D4 2.87700 0.00042 0.00000 0.01447 0.01441 2.89141 D5 -1.40982 0.00052 0.00000 0.01689 0.01684 -1.39298 D6 0.68373 0.00017 0.00000 0.01716 0.01705 0.70078 D7 -0.73089 0.00087 0.00000 -0.00569 -0.00557 -0.73646 D8 2.66985 -0.00075 0.00000 -0.00646 -0.00641 2.66343 D9 2.99580 0.00230 0.00000 0.03217 0.03224 3.02803 D10 0.11335 0.00068 0.00000 0.03140 0.03139 0.14474 D11 2.99446 0.00015 0.00000 -0.02527 -0.02520 2.96925 D12 0.80419 -0.00026 0.00000 -0.02972 -0.02970 0.77449 D13 -1.19736 0.00037 0.00000 -0.02637 -0.02636 -1.22372 D14 -0.62495 -0.00136 0.00000 0.02694 0.02709 -0.59785 D15 -2.81521 -0.00177 0.00000 0.02249 0.02260 -2.79261 D16 1.46642 -0.00114 0.00000 0.02585 0.02594 1.49236 D17 -2.69555 0.00075 0.00000 -0.01666 -0.01675 -2.71230 D18 0.65158 0.00250 0.00000 -0.01608 -0.01623 0.63535 D19 -0.04854 -0.00069 0.00000 0.03712 0.03713 -0.01140 D20 -2.98459 0.00105 0.00000 0.03769 0.03765 -2.94694 D21 -0.02449 -0.00034 0.00000 -0.02815 -0.02814 -0.05263 D22 2.15477 0.00079 0.00000 -0.02376 -0.02376 2.13101 D23 -2.08874 -0.00018 0.00000 -0.02859 -0.02857 -2.11730 D24 -2.21048 -0.00018 0.00000 -0.02555 -0.02557 -2.23605 D25 -0.03122 0.00095 0.00000 -0.02117 -0.02118 -0.05240 D26 2.00846 -0.00003 0.00000 -0.02599 -0.02599 1.98247 D27 2.04170 -0.00059 0.00000 -0.02950 -0.02952 2.01218 D28 -2.06223 0.00054 0.00000 -0.02511 -0.02513 -2.08736 D29 -0.02255 -0.00043 0.00000 -0.02994 -0.02994 -0.05249 D30 0.04651 -0.00250 0.00000 0.00735 0.00731 0.05382 D31 2.92821 -0.00076 0.00000 0.00785 0.00789 2.93610 D32 -2.89003 -0.00066 0.00000 0.00771 0.00762 -2.88241 D33 -0.00833 0.00108 0.00000 0.00821 0.00820 -0.00013 D34 -0.08860 0.00338 0.00000 -0.04525 -0.04529 -0.13390 D35 -2.54306 0.00283 0.00000 -0.01328 -0.01354 -2.55660 D36 2.48564 -0.00004 0.00000 -0.00416 -0.00393 2.48171 D37 0.03119 -0.00059 0.00000 0.02781 0.02782 0.05901 D38 2.67862 -0.00222 0.00000 0.01505 0.01512 2.69374 D39 -0.50483 -0.00067 0.00000 0.03806 0.03812 -0.46671 D40 0.05930 0.00046 0.00000 -0.02455 -0.02463 0.03467 D41 -3.12415 0.00201 0.00000 -0.00154 -0.00162 -3.12577 D42 3.05184 0.00121 0.00000 -0.00455 -0.00447 3.04738 D43 -0.11146 0.00044 0.00000 -0.02205 -0.02201 -0.13347 D44 0.54404 0.00091 0.00000 0.02549 0.02541 0.56945 D45 -2.61926 0.00014 0.00000 0.00799 0.00787 -2.61140 D46 -0.13153 -0.00020 0.00000 0.01051 0.01048 -0.12105 D47 3.04741 -0.00158 0.00000 -0.01006 -0.01006 3.03735 D48 -3.00981 -0.00083 0.00000 -0.00881 -0.00883 -3.01864 D49 0.15118 -0.00014 0.00000 0.00683 0.00686 0.15804 Item Value Threshold Converged? Maximum Force 0.005017 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.071539 0.001800 NO RMS Displacement 0.023280 0.001200 NO Predicted change in Energy=-7.577237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013577 -0.059314 0.023602 2 6 0 0.012645 0.067551 2.735683 3 6 0 1.396419 -0.014461 0.592380 4 1 0 1.998378 -0.840289 0.202809 5 1 0 1.862360 0.900355 0.205379 6 6 0 1.407234 0.016004 2.150006 7 1 0 1.970133 -0.823077 2.568640 8 1 0 1.927107 0.921176 2.490702 9 1 0 -0.065542 -0.076068 3.810304 10 1 0 -0.071417 -0.177259 -1.056466 11 8 0 0.769330 -3.134185 -0.910119 12 6 0 -0.988532 0.774958 2.048914 13 1 0 -1.848143 1.171381 2.584937 14 6 0 -0.988958 0.743251 0.661626 15 1 0 -1.844399 1.112463 0.100963 16 6 0 -0.716554 -2.020920 2.059797 17 1 0 -1.594734 -1.973020 2.688457 18 6 0 -0.694479 -1.943217 0.642402 19 1 0 -1.588589 -1.945505 0.032328 20 8 0 1.130274 -3.238273 1.329877 21 6 0 0.420734 -2.862592 2.475663 22 6 0 0.424164 -2.818458 0.195208 23 8 0 0.775975 -3.207161 3.572749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715173 0.000000 3 C 1.521055 2.552509 0.000000 4 H 2.165640 3.344064 1.093669 0.000000 5 H 2.114982 3.243062 1.097160 1.745953 0.000000 6 C 2.558509 1.513457 1.557961 2.207774 2.184214 7 H 3.315970 2.157054 2.211021 2.366063 2.926917 8 H 3.288495 2.110417 2.181896 2.888303 2.286335 9 H 3.787095 1.086991 3.534991 4.225851 4.203058 10 H 1.088028 3.800973 2.213535 2.511858 2.548136 11 O 3.307508 4.910760 3.519009 2.830393 4.326265 12 C 2.397589 1.405145 2.903905 3.865069 3.397342 13 H 3.382407 2.168801 3.987942 4.951472 4.416286 14 C 1.415116 2.400312 2.503786 3.412080 2.891861 15 H 2.175076 3.388540 3.466172 4.311675 3.714290 16 C 2.913445 2.313064 3.262490 3.494731 4.315497 17 H 3.641947 2.598043 4.144453 4.513533 5.135510 18 C 2.096576 2.987481 2.845076 2.942986 3.848937 19 H 2.457327 3.731552 3.599008 3.757246 4.476373 20 O 3.622227 3.762161 3.317785 2.788228 4.350711 21 C 3.749613 2.969829 3.551136 3.427030 4.625176 22 C 2.798918 3.866835 2.994232 2.528114 3.987240 23 O 4.809238 3.465125 4.411449 4.295678 5.421356 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 H 1.098034 1.746524 0.000000 9 H 2.221292 2.498745 2.589691 0.000000 10 H 3.536272 4.210274 4.216996 4.867826 0.000000 11 O 4.437902 4.345678 5.417747 5.686078 3.077610 12 C 2.515139 3.402577 2.952543 2.163019 3.375086 13 H 3.481600 4.307826 3.784706 2.497063 4.270293 14 C 2.913057 3.853091 3.446827 3.382034 2.154312 15 H 3.996738 4.938259 4.468971 4.282073 2.479212 16 C 2.944090 2.985303 3.978763 2.696394 3.677823 17 H 3.641148 3.747667 4.562768 2.682424 4.423766 18 C 3.244782 3.473509 4.300427 3.730605 2.528432 19 H 4.160172 4.511899 5.159611 4.481916 2.571766 20 O 3.367437 2.841315 4.391295 4.193094 4.063066 21 C 3.060318 2.562987 4.072627 3.127691 4.464209 22 C 3.580759 3.464787 4.638210 4.563928 2.964494 23 O 3.579312 2.849228 4.420305 3.250897 5.597143 11 12 13 14 15 11 O 0.000000 12 C 5.208393 0.000000 13 H 6.132249 1.087843 0.000000 14 C 4.538334 1.387651 2.149562 0.000000 15 H 5.088014 2.154282 2.484675 1.087400 0.000000 16 C 3.502515 2.809096 3.427398 3.109619 3.863567 17 H 4.459468 2.885807 3.156294 3.442839 4.034559 18 C 2.443658 3.074608 3.847740 2.702628 3.309479 19 H 2.803738 3.439128 4.037098 2.825771 3.069416 20 O 2.271276 4.594820 5.467284 4.559632 5.411822 21 C 3.414499 3.924272 4.629545 4.275520 5.154715 22 C 1.200238 4.283057 5.176196 3.860082 4.539538 23 O 4.483467 4.614415 5.199366 5.214920 6.130156 16 17 18 19 20 16 C 0.000000 17 H 1.081069 0.000000 18 C 1.419695 2.235551 0.000000 19 H 2.208340 2.656279 1.082418 0.000000 20 O 2.329271 3.297313 2.340837 3.278277 0.000000 21 C 1.474714 2.213308 2.334480 3.293678 1.399075 22 C 2.326799 3.317681 1.489091 2.199944 1.400825 23 O 2.433893 2.815198 3.513791 4.440442 2.270896 21 22 23 21 C 0.000000 22 C 2.280885 0.000000 23 O 1.203545 3.417988 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.292022 -1.353515 0.065195 2 6 0 1.461975 1.356081 0.102218 3 6 0 1.004838 -0.769240 1.439880 4 1 0 0.050218 -1.137411 1.826224 5 1 0 1.771609 -1.166595 2.116587 6 6 0 1.062353 0.787644 1.446738 7 1 0 0.120218 1.227278 1.786254 8 1 0 1.820982 1.118622 2.168273 9 1 0 1.362729 2.432048 -0.016084 10 1 0 1.170434 -2.431977 -0.011886 11 8 0 -1.898647 -2.224630 0.085244 12 6 0 2.377388 0.645556 -0.692519 13 1 0 2.980846 1.164593 -1.434032 14 6 0 2.319495 -0.740886 -0.690805 15 1 0 2.874012 -1.317775 -1.427113 16 6 0 -0.400242 0.708061 -1.107113 17 1 0 -0.128519 1.325541 -1.951858 18 6 0 -0.358058 -0.710115 -1.056813 19 1 0 -0.155477 -1.330415 -1.920420 20 8 0 -2.043134 0.020880 0.394284 21 6 0 -1.484207 1.151653 -0.210996 22 6 0 -1.487011 -1.129030 -0.180818 23 8 0 -1.883013 2.258604 0.042254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058704 0.8588403 0.6598590 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2988129408 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.680499162 A.U. after 17 cycles Convg = 0.4057D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002398341 -0.007967848 0.002634138 2 6 -0.003954831 -0.011472900 -0.003591704 3 6 0.000261209 -0.000020986 0.000028676 4 1 -0.000072581 0.000051086 0.000222110 5 1 -0.000194994 0.000017779 0.000259329 6 6 -0.000016020 0.000283517 -0.000217162 7 1 -0.000024816 0.000092027 0.000131223 8 1 0.000294056 0.000015772 0.000197043 9 1 0.000025893 0.001282380 0.000147215 10 1 0.000062532 -0.000905072 0.000000258 11 8 -0.000341961 0.000022986 -0.000994158 12 6 -0.000077173 0.001996923 0.000970985 13 1 0.000198760 -0.000259787 0.000408188 14 6 -0.000156208 -0.001861215 0.000704855 15 1 -0.000186840 0.000253233 0.000431628 16 6 0.005804203 0.011851660 0.002683978 17 1 0.000040160 -0.000170138 -0.000722218 18 6 0.000664115 0.006810272 -0.004709723 19 1 -0.000234589 0.000073496 -0.000566301 20 8 0.000054283 0.000038629 -0.003817830 21 6 -0.002642310 0.000760085 0.003141348 22 6 0.002469642 -0.000839774 0.003231131 23 8 0.000425812 -0.000052126 -0.000573010 ------------------------------------------------------------------- Cartesian Forces: Max 0.011851660 RMS 0.002825836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004149022 RMS 0.000995389 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02462 -0.00298 0.00893 0.01288 0.01306 Eigenvalues --- 0.01413 0.01445 0.01520 0.01543 0.01608 Eigenvalues --- 0.01681 0.01869 0.01900 0.02075 0.02176 Eigenvalues --- 0.02211 0.02238 0.02332 0.03564 0.03730 Eigenvalues --- 0.04815 0.05596 0.06111 0.08273 0.09043 Eigenvalues --- 0.09370 0.10348 0.10681 0.11863 0.12861 Eigenvalues --- 0.14184 0.15427 0.15712 0.16159 0.19000 Eigenvalues --- 0.19617 0.22357 0.23197 0.24913 0.24954 Eigenvalues --- 0.25110 0.25318 0.29315 0.30295 0.30998 Eigenvalues --- 0.32700 0.32925 0.33805 0.33946 0.33951 Eigenvalues --- 0.34107 0.34248 0.34550 0.35091 0.35091 Eigenvalues --- 0.38292 0.39951 0.41134 0.43276 0.43303 Eigenvalues --- 0.45442 0.98540 0.997611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00904 -0.00945 -0.07401 0.42642 0.18357 R6 R7 R8 R9 R10 1 -0.00863 -0.00815 -0.07342 0.38034 0.15891 R11 R12 R13 R14 R15 1 -0.00018 -0.00249 0.01924 -0.01541 0.04274 R16 R17 R18 R19 R20 1 0.01067 0.00055 -0.00247 0.03647 0.00699 R21 R22 R23 R24 R25 1 -0.01569 0.22793 0.28273 0.00293 0.00119 R26 R27 R28 R29 R30 1 0.06898 0.16207 -0.01398 0.00119 0.17158 R31 R32 R33 R34 R35 1 -0.02550 -0.00528 -0.08300 -0.00770 -0.00410 R36 R37 R38 R39 A1 1 -0.00971 -0.00587 -0.00630 0.00271 0.03528 A2 A3 A4 A5 A6 1 0.05198 0.03537 0.01914 0.04308 0.01633 A7 A8 A9 A10 A11 1 0.01219 -0.01449 0.01823 -0.00545 -0.00071 A12 A13 A14 A15 A16 1 -0.01244 0.01863 0.01070 -0.01511 -0.00032 A17 A18 A19 A20 A21 1 -0.01283 -0.00377 -0.00843 0.02472 -0.01751 A22 A23 A24 A25 A26 1 0.02211 -0.00799 -0.01678 0.03561 0.03913 A27 A28 A29 A30 A31 1 0.00872 0.04874 0.01444 0.05099 -0.01031 A32 A33 A34 A35 A36 1 -0.00102 0.00142 0.00024 0.00241 0.00189 A37 D1 D2 D3 D4 1 -0.00278 0.09204 0.08369 0.06965 -0.11275 D5 D6 D7 D8 D9 1 -0.12109 -0.13514 0.13768 0.15138 -0.07389 D10 D11 D12 D13 D14 1 -0.06019 -0.06283 -0.08491 -0.07751 0.13201 D15 D16 D17 D18 D19 1 0.10993 0.11733 -0.15115 -0.14247 0.05166 D20 D21 D22 D23 D24 1 0.06033 0.00607 0.03458 0.02179 -0.02364 D25 D26 D27 D28 D29 1 0.00487 -0.00792 -0.00884 0.01968 0.00688 D30 D31 D32 D33 D34 1 0.00240 -0.00997 0.00997 -0.00240 -0.00745 D35 D36 D37 D38 D39 1 -0.17106 0.16571 0.00210 0.12282 0.16245 D40 D41 D42 D43 D44 1 -0.03564 0.00400 -0.01329 0.03216 -0.16448 D45 D46 D47 D48 D49 1 -0.11904 0.05789 0.02254 -0.01721 -0.05786 RFO step: Lambda0=2.654132884D-03 Lambda=-3.33701943D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.109 Iteration 1 RMS(Cart)= 0.02213762 RMS(Int)= 0.00032354 Iteration 2 RMS(Cart)= 0.00031602 RMS(Int)= 0.00011310 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87438 0.00010 0.00000 -0.00471 -0.00471 2.86966 R2 2.05607 0.00173 0.00000 -0.00025 -0.00030 2.05577 R3 2.67418 0.00163 0.00000 -0.00819 -0.00818 2.66600 R4 3.96195 -0.00415 0.00000 0.11002 0.10983 4.07178 R5 4.64367 -0.00161 0.00000 0.05568 0.05566 4.69933 R6 2.86002 0.00062 0.00000 0.00420 0.00416 2.86418 R7 2.05412 0.00034 0.00000 0.00026 0.00021 2.05432 R8 2.65534 0.00085 0.00000 0.00393 0.00392 2.65926 R9 4.37106 -0.00396 0.00000 -0.09553 -0.09571 4.27535 R10 4.90959 -0.00184 0.00000 -0.06379 -0.06387 4.84573 R11 2.06674 -0.00022 0.00000 0.00050 0.00054 2.06727 R12 2.07333 -0.00016 0.00000 0.00066 0.00066 2.07399 R13 2.94412 -0.00032 0.00000 0.00099 0.00096 2.94508 R14 5.34867 0.00047 0.00000 0.00595 0.00600 5.35467 R15 5.26899 -0.00051 0.00000 0.02968 0.02976 5.29875 R16 4.77744 -0.00056 0.00000 0.01755 0.01750 4.79494 R17 2.06678 -0.00045 0.00000 -0.00045 -0.00043 2.06636 R18 2.07498 0.00021 0.00000 -0.00099 -0.00099 2.07400 R19 5.36931 -0.00044 0.00000 -0.02514 -0.02511 5.34420 R20 4.84334 -0.00061 0.00000 -0.02901 -0.02904 4.81431 R21 5.38426 -0.00018 0.00000 -0.00483 -0.00478 5.37948 R22 5.09545 -0.00070 0.00000 -0.08638 -0.08627 5.00918 R23 4.77804 -0.00282 0.00000 0.09198 0.09208 4.87012 R24 2.26812 0.00060 0.00000 0.00119 0.00116 2.26928 R25 2.05573 -0.00005 0.00000 -0.00015 -0.00015 2.05558 R26 2.62228 -0.00017 0.00000 0.00152 0.00158 2.62386 R27 5.30842 -0.00232 0.00000 -0.05334 -0.05339 5.25503 R28 5.45338 -0.00161 0.00000 -0.04120 -0.04102 5.41237 R29 2.05489 0.00001 0.00000 0.00021 0.00021 2.05509 R30 5.10723 -0.00167 0.00000 0.06729 0.06712 5.17435 R31 5.33993 0.00103 0.00000 0.03346 0.03368 5.37361 R32 2.04292 0.00080 0.00000 0.00204 0.00203 2.04495 R33 2.68283 0.00104 0.00000 -0.00334 -0.00332 2.67952 R34 2.78680 -0.00067 0.00000 0.00718 0.00718 2.79399 R35 2.04547 0.00105 0.00000 -0.00146 -0.00151 2.04397 R36 2.81397 0.00075 0.00000 -0.00791 -0.00793 2.80605 R37 2.64387 0.00252 0.00000 -0.00268 -0.00273 2.64114 R38 2.64717 -0.00199 0.00000 0.00220 0.00213 2.64930 R39 2.27437 -0.00030 0.00000 -0.00126 -0.00128 2.27309 A1 2.00830 -0.00026 0.00000 0.00735 0.00695 2.01525 A2 2.04161 -0.00076 0.00000 0.01260 0.01230 2.05391 A3 2.06281 0.00035 0.00000 0.00713 0.00670 2.06951 A4 2.03125 -0.00001 0.00000 -0.00275 -0.00289 2.02836 A5 2.07665 -0.00020 0.00000 -0.00784 -0.00801 2.06865 A6 2.09262 -0.00056 0.00000 -0.00184 -0.00201 2.09060 A7 1.93344 0.00005 0.00000 -0.00108 -0.00106 1.93238 A8 1.86122 0.00004 0.00000 -0.00066 -0.00062 1.86061 A9 1.96153 0.00000 0.00000 0.00107 0.00095 1.96248 A10 1.84441 -0.00008 0.00000 -0.00062 -0.00062 1.84380 A11 1.94666 0.00016 0.00000 0.00204 0.00206 1.94872 A12 1.91071 -0.00017 0.00000 -0.00099 -0.00095 1.90975 A13 1.96185 0.00015 0.00000 0.00120 0.00106 1.96291 A14 1.93078 0.00038 0.00000 0.00410 0.00414 1.93492 A15 1.86306 -0.00031 0.00000 -0.00246 -0.00241 1.86065 A16 1.95116 0.00000 0.00000 -0.00156 -0.00154 1.94962 A17 1.90669 0.00015 0.00000 -0.00055 -0.00050 1.90619 A18 1.84419 -0.00042 0.00000 -0.00100 -0.00101 1.84319 A19 2.10094 -0.00005 0.00000 0.00024 0.00024 2.10117 A20 2.06842 -0.00108 0.00000 -0.00158 -0.00161 2.06681 A21 2.09520 0.00097 0.00000 -0.00063 -0.00064 2.09456 A22 2.05273 0.00082 0.00000 0.00412 0.00405 2.05678 A23 2.09709 0.00021 0.00000 -0.00120 -0.00119 2.09589 A24 2.10360 -0.00086 0.00000 -0.00069 -0.00067 2.10292 A25 2.20282 -0.00071 0.00000 -0.00587 -0.00625 2.19658 A26 2.08032 -0.00093 0.00000 -0.00657 -0.00678 2.07354 A27 1.87631 0.00051 0.00000 -0.00531 -0.00533 1.87099 A28 2.15286 0.00032 0.00000 0.00980 0.00938 2.16224 A29 1.85390 -0.00068 0.00000 0.00652 0.00650 1.86040 A30 2.03759 0.00023 0.00000 0.01075 0.01047 2.04807 A31 1.90419 0.00005 0.00000 -0.00027 -0.00026 1.90392 A32 1.88959 -0.00059 0.00000 0.00070 0.00069 1.89028 A33 2.27586 0.00095 0.00000 -0.00257 -0.00266 2.27319 A34 2.11759 -0.00035 0.00000 0.00222 0.00212 2.11971 A35 2.27473 -0.00110 0.00000 0.00288 0.00283 2.27755 A36 2.12017 0.00035 0.00000 -0.00246 -0.00252 2.11765 A37 1.88763 0.00077 0.00000 -0.00090 -0.00088 1.88675 D1 -0.85384 -0.00025 0.00000 0.01365 0.01370 -0.84014 D2 1.14495 -0.00030 0.00000 0.01201 0.01210 1.15705 D3 -3.04447 -0.00049 0.00000 0.01098 0.01108 -3.03339 D4 2.89141 0.00067 0.00000 -0.03133 -0.03145 2.85996 D5 -1.39298 0.00062 0.00000 -0.03297 -0.03305 -1.42603 D6 0.70078 0.00043 0.00000 -0.03399 -0.03407 0.66671 D7 -0.73646 0.00000 0.00000 0.02645 0.02658 -0.70988 D8 2.66343 -0.00059 0.00000 0.01707 0.01719 2.68062 D9 3.02803 0.00119 0.00000 -0.02012 -0.02018 3.00785 D10 0.14474 0.00059 0.00000 -0.02950 -0.02956 0.11518 D11 2.96925 0.00080 0.00000 0.00627 0.00619 2.97545 D12 0.77449 0.00039 0.00000 0.00423 0.00419 0.77868 D13 -1.22372 0.00087 0.00000 0.00470 0.00463 -1.21908 D14 -0.59785 -0.00123 0.00000 -0.02437 -0.02434 -0.62219 D15 -2.79261 -0.00163 0.00000 -0.02641 -0.02634 -2.81896 D16 1.49236 -0.00116 0.00000 -0.02594 -0.02590 1.46646 D17 -2.71230 0.00098 0.00000 0.00602 0.00598 -2.70633 D18 0.63535 0.00169 0.00000 0.01685 0.01677 0.65212 D19 -0.01140 -0.00098 0.00000 -0.02600 -0.02596 -0.03736 D20 -2.94694 -0.00027 0.00000 -0.01518 -0.01517 -2.96210 D21 -0.05263 -0.00030 0.00000 0.03354 0.03353 -0.01911 D22 2.13101 0.00031 0.00000 0.03871 0.03866 2.16967 D23 -2.11730 -0.00010 0.00000 0.03622 0.03621 -2.08110 D24 -2.23605 -0.00048 0.00000 0.03256 0.03260 -2.20345 D25 -0.05240 0.00013 0.00000 0.03773 0.03773 -0.01467 D26 1.98247 -0.00028 0.00000 0.03524 0.03528 2.01774 D27 2.01218 -0.00037 0.00000 0.03272 0.03272 2.04490 D28 -2.08736 0.00025 0.00000 0.03789 0.03785 -2.04950 D29 -0.05249 -0.00017 0.00000 0.03540 0.03540 -0.01709 D30 0.05382 -0.00107 0.00000 -0.02053 -0.02049 0.03333 D31 2.93610 -0.00031 0.00000 -0.01119 -0.01114 2.92496 D32 -2.88241 -0.00024 0.00000 -0.00985 -0.00985 -2.89226 D33 -0.00013 0.00052 0.00000 -0.00050 -0.00050 -0.00063 D34 -0.13390 0.00135 0.00000 0.06840 0.06845 -0.06544 D35 -2.55660 0.00148 0.00000 0.02985 0.02963 -2.52697 D36 2.48171 -0.00106 0.00000 0.03184 0.03210 2.51381 D37 0.05901 -0.00093 0.00000 -0.00671 -0.00672 0.05229 D38 2.69374 -0.00153 0.00000 -0.02848 -0.02835 2.66539 D39 -0.46671 -0.00129 0.00000 -0.00644 -0.00640 -0.47311 D40 0.03467 0.00065 0.00000 0.00484 0.00483 0.03950 D41 -3.12577 0.00089 0.00000 0.02688 0.02678 -3.09899 D42 3.04738 0.00025 0.00000 0.02116 0.02128 3.06866 D43 -0.13347 0.00073 0.00000 0.00662 0.00664 -0.12683 D44 0.56945 0.00029 0.00000 -0.01410 -0.01417 0.55528 D45 -2.61140 0.00077 0.00000 -0.02864 -0.02881 -2.64021 D46 -0.12105 -0.00020 0.00000 -0.00031 -0.00032 -0.12137 D47 3.03735 -0.00043 0.00000 -0.01990 -0.01990 3.01745 D48 -3.01864 0.00009 0.00000 -0.01690 -0.01692 -3.03556 D49 0.15804 -0.00030 0.00000 -0.00404 -0.00403 0.15401 Item Value Threshold Converged? Maximum Force 0.004149 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.082273 0.001800 NO RMS Displacement 0.022147 0.001200 NO Predicted change in Energy=-2.176629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011417 -0.017337 0.010836 2 6 0 0.007832 0.034902 2.727767 3 6 0 1.395552 -0.007406 0.582121 4 1 0 1.981272 -0.840585 0.182770 5 1 0 1.880458 0.902399 0.205764 6 6 0 1.404815 0.007203 2.140492 7 1 0 1.982642 -0.826266 2.549294 8 1 0 1.910202 0.916490 2.490224 9 1 0 -0.064575 -0.115096 3.802032 10 1 0 -0.077062 -0.133722 -1.068795 11 8 0 0.780058 -3.171848 -0.890267 12 6 0 -0.989535 0.765056 2.055157 13 1 0 -1.849866 1.150363 2.597926 14 6 0 -0.990537 0.758233 0.666686 15 1 0 -1.847510 1.135663 0.113677 16 6 0 -0.712876 -2.001991 2.056819 17 1 0 -1.598226 -1.963460 2.677871 18 6 0 -0.690205 -1.963261 0.639589 19 1 0 -1.578340 -1.948320 0.022420 20 8 0 1.131353 -3.243020 1.352484 21 6 0 0.424862 -2.841242 2.489506 22 6 0 0.424825 -2.844341 0.209096 23 8 0 0.766107 -3.179077 3.592371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717502 0.000000 3 C 1.518561 2.555652 0.000000 4 H 2.162893 3.337357 1.093954 0.000000 5 H 2.112605 3.258800 1.097508 1.746049 0.000000 6 C 2.557685 1.515658 1.558467 2.209915 2.184213 7 H 3.327824 2.161790 2.210199 2.366568 2.913908 8 H 3.272922 2.110126 2.181584 2.901157 2.284698 9 H 3.792829 1.087100 3.537145 4.220293 4.213264 10 H 1.087869 3.801254 2.215868 2.510540 2.555373 11 O 3.374812 4.895891 3.544072 2.833568 4.360235 12 C 2.397520 1.407221 2.907778 3.861296 3.417012 13 H 3.381783 2.170750 3.992072 4.947168 4.438383 14 C 1.410788 2.401667 2.507344 3.409111 2.911330 15 H 2.170535 3.389313 3.470374 4.309280 3.736393 16 C 2.935463 2.262416 3.255545 3.481286 4.311295 17 H 3.663118 2.564247 4.144999 4.505461 5.140593 18 C 2.154693 2.973281 2.859905 2.933577 3.874083 19 H 2.486780 3.710528 3.595058 3.731437 4.485922 20 O 3.675727 3.728066 3.336534 2.803976 4.365847 21 C 3.782669 2.915971 3.551195 3.427254 4.620507 22 C 2.867328 3.848069 3.021533 2.537372 4.019570 23 O 4.840304 3.413530 4.417839 4.309356 5.419348 6 7 8 9 10 6 C 0.000000 7 H 1.093469 0.000000 8 H 1.097511 1.745261 0.000000 9 H 2.221436 2.503240 2.585488 0.000000 10 H 3.537703 4.220494 4.209369 4.870879 0.000000 11 O 4.436460 4.333421 5.423970 5.663462 3.161761 12 C 2.512873 3.407391 2.936100 2.163744 3.376313 13 H 3.479800 4.312488 3.768873 2.497704 4.270428 14 C 2.910989 3.859358 3.429959 3.383859 2.154510 15 H 3.994874 4.944842 4.451563 4.283365 2.478722 16 C 2.920356 2.981724 3.947899 2.650742 3.696505 17 H 3.631879 3.759302 4.542949 2.651843 4.438399 18 C 3.244156 3.476182 4.298829 3.715934 2.577156 19 H 4.148435 4.508291 5.144620 4.465160 2.595641 20 O 3.355546 2.828028 4.382075 4.149028 4.121964 21 C 3.032451 2.547622 4.040641 3.064987 4.499344 22 C 3.580779 3.460628 4.642601 4.538445 3.038479 23 O 3.559253 2.846697 4.392874 3.181504 5.631305 11 12 13 14 15 11 O 0.000000 12 C 5.225533 0.000000 13 H 6.145364 1.087764 0.000000 14 C 4.583082 1.388488 2.149860 0.000000 15 H 5.144576 2.154720 2.484294 1.087509 0.000000 16 C 3.504673 2.780844 3.394537 3.102966 3.861097 17 H 4.455114 2.864102 3.124998 3.438278 4.030111 18 C 2.441887 3.088227 3.856754 2.738149 3.349518 19 H 2.809280 3.441093 4.038415 2.843592 3.097052 20 O 2.271212 4.588745 5.453495 4.580693 5.438854 21 C 3.414429 3.898020 4.595547 4.275774 5.159846 22 C 1.200853 4.293729 5.180578 3.897586 4.583999 23 O 4.482665 4.582739 5.155220 5.210359 6.127748 16 17 18 19 20 16 C 0.000000 17 H 1.082143 0.000000 18 C 1.417940 2.231388 0.000000 19 H 2.211490 2.655568 1.081621 0.000000 20 O 2.331828 3.293102 2.337536 3.284471 0.000000 21 C 1.478515 2.213338 2.331612 3.301006 1.397632 22 C 2.327659 3.311123 1.484897 2.202356 1.401949 23 O 2.435333 2.811424 3.509697 4.444744 2.270372 21 22 23 21 C 0.000000 22 C 2.280412 0.000000 23 O 1.202868 3.416880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.341718 -1.362675 0.071615 2 6 0 1.422887 1.353489 0.097796 3 6 0 1.016275 -0.784507 1.437571 4 1 0 0.060484 -1.170809 1.803590 5 1 0 1.775732 -1.169406 2.130105 6 6 0 1.048374 0.773601 1.447125 7 1 0 0.104690 1.195346 1.803869 8 1 0 1.811746 1.114837 2.158006 9 1 0 1.308952 2.429112 -0.011010 10 1 0 1.230838 -2.441134 -0.018320 11 8 0 -1.921968 -2.221575 0.073018 12 6 0 2.365076 0.667105 -0.690511 13 1 0 2.955206 1.200854 -1.432191 14 6 0 2.340718 -0.721169 -0.690483 15 1 0 2.908198 -1.282992 -1.428722 16 6 0 -0.385828 0.703624 -1.095835 17 1 0 -0.124911 1.319719 -1.946354 18 6 0 -0.372141 -0.713839 -1.061700 19 1 0 -0.149463 -1.335588 -1.918291 20 8 0 -2.047453 0.023605 0.392116 21 6 0 -1.471099 1.152128 -0.197481 22 6 0 -1.503633 -1.128049 -0.193901 23 8 0 -1.867522 2.260696 0.049135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064699 0.8571295 0.6583911 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9434650028 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.680424820 A.U. after 13 cycles Convg = 0.3471D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001677321 -0.008487324 0.002362322 2 6 -0.003963878 -0.010385607 -0.004325248 3 6 0.000457250 0.000355110 -0.000256155 4 1 -0.000086607 0.000228317 0.000260449 5 1 0.000061096 -0.000000914 0.000335680 6 6 -0.000145011 0.000696897 -0.000333470 7 1 -0.000198617 -0.000101209 0.000193840 8 1 0.000313364 0.000197249 0.000171088 9 1 -0.000008756 0.001126047 0.000125968 10 1 0.000126661 -0.000670731 0.000067874 11 8 -0.001029956 -0.000727709 -0.000576535 12 6 0.000360745 0.000991063 0.001217003 13 1 0.000177519 -0.000242536 0.000411856 14 6 0.000058883 -0.001621934 0.000071809 15 1 -0.000194416 0.000177776 0.000505333 16 6 0.005435905 0.010911481 0.002695766 17 1 0.000658720 -0.000036615 -0.000780903 18 6 -0.001175280 0.006681314 -0.003128241 19 1 -0.000377163 -0.000216781 -0.000429306 20 8 0.000177952 0.000129141 -0.002425767 21 6 -0.004065017 -0.002683420 0.002055097 22 6 0.003977612 0.002725650 0.001894955 23 8 0.001116317 0.000954733 -0.000113416 ------------------------------------------------------------------- Cartesian Forces: Max 0.010911481 RMS 0.002717938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003679663 RMS 0.000925442 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02601 0.00058 0.00869 0.01281 0.01333 Eigenvalues --- 0.01405 0.01446 0.01501 0.01532 0.01591 Eigenvalues --- 0.01767 0.01880 0.01946 0.02109 0.02177 Eigenvalues --- 0.02203 0.02236 0.03254 0.03578 0.03923 Eigenvalues --- 0.04809 0.05596 0.07822 0.08299 0.09079 Eigenvalues --- 0.09586 0.10390 0.10894 0.11689 0.13120 Eigenvalues --- 0.14049 0.15453 0.15693 0.16206 0.19128 Eigenvalues --- 0.19571 0.22361 0.23192 0.24908 0.24963 Eigenvalues --- 0.25146 0.25411 0.29320 0.30289 0.31032 Eigenvalues --- 0.32810 0.32872 0.33835 0.33947 0.33955 Eigenvalues --- 0.34109 0.34406 0.34672 0.35091 0.35092 Eigenvalues --- 0.38289 0.40221 0.41126 0.43297 0.43407 Eigenvalues --- 0.45447 0.98498 0.997161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00846 -0.01021 -0.07159 0.42003 0.20160 R6 R7 R8 R9 R10 1 -0.01010 -0.00742 -0.07685 0.38552 0.16392 R11 R12 R13 R14 R15 1 -0.00150 -0.00211 0.01867 -0.01584 0.03060 R16 R17 R18 R19 R20 1 0.00860 0.00110 -0.00194 0.03705 0.02367 R21 R22 R23 R24 R25 1 -0.02235 0.22536 0.27189 0.00221 0.00131 R26 R27 R28 R29 R30 1 0.06923 0.14489 -0.02619 0.00096 0.15534 R31 R32 R33 R34 R35 1 -0.01989 -0.00731 -0.08535 -0.00654 -0.00612 R36 R37 R38 R39 A1 1 -0.01062 -0.00918 -0.00188 0.00346 0.03060 A2 A3 A4 A5 A6 1 0.04833 0.02797 0.02228 0.04263 0.02147 A7 A8 A9 A10 A11 1 0.01138 -0.00910 0.01371 -0.00799 -0.00005 A12 A13 A14 A15 A16 1 -0.01024 0.02074 0.00866 -0.01638 -0.00042 A17 A18 A19 A20 A21 1 -0.01428 -0.00117 -0.00804 0.02354 -0.01750 A22 A23 A24 A25 A26 1 0.02053 -0.00726 -0.01675 0.03978 0.03945 A27 A28 A29 A30 A31 1 0.01015 0.05101 0.01491 0.05351 -0.01006 A32 A33 A34 A35 A36 1 -0.00133 -0.00062 0.00188 0.00416 0.00155 A37 D1 D2 D3 D4 1 -0.00267 0.08616 0.07741 0.06691 -0.10942 D5 D6 D7 D8 D9 1 -0.11818 -0.12868 0.13110 0.14888 -0.07181 D10 D11 D12 D13 D14 1 -0.05404 -0.07085 -0.09306 -0.08694 0.12758 D15 D16 D17 D18 D19 1 0.10537 0.11149 -0.15009 -0.13765 0.05607 D20 D21 D22 D23 D24 1 0.06850 0.00336 0.03082 0.02033 -0.02241 D25 D26 D27 D28 D29 1 0.00506 -0.00544 -0.00620 0.02126 0.01076 D30 D31 D32 D33 D34 1 0.00324 -0.01316 0.01444 -0.00196 -0.00286 D35 D36 D37 D38 D39 1 -0.18581 0.16836 -0.01460 0.13234 0.16222 D40 D41 D42 D43 D44 1 -0.02567 0.00422 -0.01614 0.05036 -0.18524 D45 D46 D47 D48 D49 1 -0.11875 0.05960 0.03286 -0.01051 -0.06982 RFO step: Lambda0=2.075118840D-03 Lambda=-1.27650494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.01692365 RMS(Int)= 0.00037890 Iteration 2 RMS(Cart)= 0.00036286 RMS(Int)= 0.00025222 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86966 0.00036 0.00000 -0.00400 -0.00397 2.86570 R2 2.05577 0.00112 0.00000 -0.00025 -0.00034 2.05543 R3 2.66600 0.00232 0.00000 -0.01150 -0.01154 2.65446 R4 4.07178 -0.00368 0.00000 0.13512 0.13476 4.20654 R5 4.69933 -0.00044 0.00000 0.09782 0.09791 4.79724 R6 2.86418 0.00014 0.00000 0.00197 0.00189 2.86607 R7 2.05432 0.00068 0.00000 0.00064 0.00065 2.05497 R8 2.65926 -0.00023 0.00000 -0.00592 -0.00593 2.65333 R9 4.27535 -0.00368 0.00000 -0.04322 -0.04323 4.23212 R10 4.84573 -0.00170 0.00000 -0.04093 -0.04104 4.80469 R11 2.06727 -0.00066 0.00000 -0.00079 -0.00084 2.06643 R12 2.07399 -0.00009 0.00000 0.00023 0.00023 2.07422 R13 2.94508 -0.00043 0.00000 0.00185 0.00183 2.94691 R14 5.35467 0.00019 0.00000 0.01041 0.01029 5.36496 R15 5.29875 -0.00097 0.00000 0.01076 0.01072 5.30947 R16 4.79494 -0.00044 0.00000 -0.00378 -0.00368 4.79126 R17 2.06636 -0.00017 0.00000 -0.00019 -0.00012 2.06623 R18 2.07400 0.00036 0.00000 -0.00044 -0.00044 2.07356 R19 5.34420 -0.00044 0.00000 -0.01777 -0.01770 5.32650 R20 4.81431 0.00014 0.00000 -0.00578 -0.00577 4.80854 R21 5.37948 -0.00019 0.00000 -0.01865 -0.01858 5.36090 R22 5.00918 -0.00132 0.00000 -0.04521 -0.04521 4.96396 R23 4.87012 -0.00198 0.00000 0.10056 0.10074 4.97086 R24 2.26928 0.00033 0.00000 0.00131 0.00137 2.27065 R25 2.05558 -0.00002 0.00000 0.00000 0.00000 2.05557 R26 2.62386 -0.00011 0.00000 0.00898 0.00900 2.63286 R27 5.25503 -0.00216 0.00000 -0.04928 -0.04921 5.20582 R28 5.41237 -0.00044 0.00000 -0.04725 -0.04727 5.36510 R29 2.05509 -0.00004 0.00000 0.00019 0.00019 2.05528 R30 5.17435 -0.00290 0.00000 0.03861 0.03854 5.21289 R31 5.37361 -0.00021 0.00000 0.01582 0.01602 5.38963 R32 2.04495 -0.00006 0.00000 0.00008 0.00014 2.04509 R33 2.67952 0.00051 0.00000 -0.01230 -0.01220 2.66731 R34 2.79399 -0.00026 0.00000 0.00533 0.00519 2.79918 R35 2.04397 0.00083 0.00000 -0.00126 -0.00135 2.04261 R36 2.80605 0.00042 0.00000 -0.00796 -0.00775 2.79830 R37 2.64114 0.00176 0.00000 -0.00128 -0.00148 2.63966 R38 2.64930 -0.00095 0.00000 0.00105 0.00108 2.65038 R39 2.27309 0.00003 0.00000 -0.00063 -0.00066 2.27243 A1 2.01525 -0.00020 0.00000 0.00830 0.00768 2.02293 A2 2.05391 -0.00092 0.00000 0.01306 0.01260 2.06651 A3 2.06951 0.00039 0.00000 0.00964 0.00899 2.07850 A4 2.02836 -0.00008 0.00000 -0.00026 -0.00023 2.02814 A5 2.06865 -0.00017 0.00000 -0.00219 -0.00227 2.06637 A6 2.09060 -0.00061 0.00000 -0.00044 -0.00042 2.09019 A7 1.93238 0.00019 0.00000 0.00352 0.00351 1.93589 A8 1.86061 0.00043 0.00000 -0.00034 -0.00027 1.86034 A9 1.96248 -0.00045 0.00000 0.00096 0.00090 1.96339 A10 1.84380 -0.00035 0.00000 -0.00472 -0.00473 1.83907 A11 1.94872 0.00024 0.00000 0.00300 0.00298 1.95170 A12 1.90975 -0.00004 0.00000 -0.00310 -0.00307 1.90668 A13 1.96291 0.00052 0.00000 0.00442 0.00435 1.96726 A14 1.93492 -0.00007 0.00000 0.00456 0.00457 1.93948 A15 1.86065 -0.00039 0.00000 -0.00570 -0.00570 1.85495 A16 1.94962 -0.00007 0.00000 0.00083 0.00080 1.95043 A17 1.90619 0.00005 0.00000 -0.00369 -0.00367 1.90253 A18 1.84319 -0.00009 0.00000 -0.00132 -0.00129 1.84190 A19 2.10117 -0.00018 0.00000 -0.00227 -0.00231 2.09886 A20 2.06681 -0.00072 0.00000 -0.00037 -0.00045 2.06636 A21 2.09456 0.00081 0.00000 -0.00114 -0.00119 2.09337 A22 2.05678 0.00033 0.00000 0.00668 0.00664 2.06341 A23 2.09589 0.00044 0.00000 -0.00062 -0.00061 2.09529 A24 2.10292 -0.00075 0.00000 -0.00520 -0.00517 2.09775 A25 2.19658 -0.00075 0.00000 -0.00303 -0.00313 2.19344 A26 2.07354 -0.00090 0.00000 -0.00364 -0.00369 2.06985 A27 1.87099 0.00063 0.00000 -0.00273 -0.00271 1.86828 A28 2.16224 0.00049 0.00000 0.02327 0.02184 2.18408 A29 1.86040 -0.00055 0.00000 0.00891 0.00806 1.86846 A30 2.04807 0.00018 0.00000 0.02295 0.02154 2.06961 A31 1.90392 -0.00002 0.00000 -0.00015 -0.00033 1.90359 A32 1.89028 -0.00058 0.00000 -0.00002 -0.00025 1.89003 A33 2.27319 0.00075 0.00000 -0.00139 -0.00127 2.27192 A34 2.11971 -0.00016 0.00000 0.00141 0.00152 2.12123 A35 2.27755 -0.00098 0.00000 0.00203 0.00142 2.27897 A36 2.11765 0.00041 0.00000 -0.00004 -0.00063 2.11702 A37 1.88675 0.00066 0.00000 0.00074 0.00043 1.88718 D1 -0.84014 -0.00017 0.00000 0.02840 0.02850 -0.81164 D2 1.15705 -0.00025 0.00000 0.02441 0.02451 1.18156 D3 -3.03339 -0.00029 0.00000 0.02095 0.02109 -3.01230 D4 2.85996 0.00098 0.00000 -0.02883 -0.02895 2.83101 D5 -1.42603 0.00090 0.00000 -0.03283 -0.03294 -1.45897 D6 0.66671 0.00086 0.00000 -0.03629 -0.03636 0.63035 D7 -0.70988 -0.00076 0.00000 0.03729 0.03745 -0.67243 D8 2.68062 -0.00075 0.00000 0.03421 0.03436 2.71498 D9 3.00785 0.00063 0.00000 -0.02138 -0.02148 2.98637 D10 0.11518 0.00064 0.00000 -0.02446 -0.02458 0.09060 D11 2.97545 0.00082 0.00000 0.00274 0.00275 2.97820 D12 0.77868 0.00057 0.00000 -0.00535 -0.00534 0.77334 D13 -1.21908 0.00093 0.00000 -0.00291 -0.00292 -1.22201 D14 -0.62219 -0.00126 0.00000 -0.00382 -0.00381 -0.62600 D15 -2.81896 -0.00151 0.00000 -0.01191 -0.01189 -2.83085 D16 1.46646 -0.00115 0.00000 -0.00947 -0.00948 1.45698 D17 -2.70633 0.00102 0.00000 -0.01635 -0.01635 -2.72268 D18 0.65212 0.00136 0.00000 0.00337 0.00333 0.65545 D19 -0.03736 -0.00099 0.00000 -0.02313 -0.02312 -0.06048 D20 -2.96210 -0.00065 0.00000 -0.00341 -0.00344 -2.96554 D21 -0.01911 -0.00041 0.00000 0.02012 0.02003 0.00092 D22 2.16967 -0.00016 0.00000 0.03033 0.03023 2.19990 D23 -2.08110 -0.00028 0.00000 0.02691 0.02686 -2.05424 D24 -2.20345 -0.00050 0.00000 0.01232 0.01228 -2.19117 D25 -0.01467 -0.00025 0.00000 0.02253 0.02248 0.00781 D26 2.01774 -0.00037 0.00000 0.01911 0.01911 2.03685 D27 2.04490 -0.00019 0.00000 0.01826 0.01823 2.06313 D28 -2.04950 0.00007 0.00000 0.02847 0.02843 -2.02108 D29 -0.01709 -0.00006 0.00000 0.02505 0.02506 0.00797 D30 0.03333 -0.00044 0.00000 -0.02278 -0.02276 0.01057 D31 2.92496 -0.00026 0.00000 -0.01900 -0.01897 2.90599 D32 -2.89226 0.00004 0.00000 -0.00299 -0.00299 -2.89525 D33 -0.00063 0.00021 0.00000 0.00079 0.00079 0.00016 D34 -0.06544 0.00051 0.00000 0.05624 0.05658 -0.00886 D35 -2.52697 0.00033 0.00000 -0.02767 -0.02787 -2.55484 D36 2.51381 -0.00154 0.00000 0.03824 0.03866 2.55247 D37 0.05229 -0.00172 0.00000 -0.04567 -0.04579 0.00650 D38 2.66539 -0.00063 0.00000 0.00685 0.00685 2.67223 D39 -0.47311 -0.00170 0.00000 0.00819 0.00818 -0.46494 D40 0.03950 0.00124 0.00000 0.02315 0.02309 0.06259 D41 -3.09899 0.00017 0.00000 0.02449 0.02442 -3.07457 D42 3.06866 -0.00033 0.00000 -0.00613 -0.00599 3.06266 D43 -0.12683 0.00152 0.00000 0.05349 0.05369 -0.07314 D44 0.55528 -0.00065 0.00000 -0.08422 -0.08450 0.47078 D45 -2.64021 0.00119 0.00000 -0.02461 -0.02482 -2.66503 D46 -0.12137 -0.00027 0.00000 0.01135 0.01137 -0.11000 D47 3.01745 0.00069 0.00000 0.01015 0.01017 3.02762 D48 -3.03556 0.00086 0.00000 0.01302 0.01307 -3.02249 D49 0.15401 -0.00073 0.00000 -0.04013 -0.04005 0.11396 Item Value Threshold Converged? Maximum Force 0.003680 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.067748 0.001800 NO RMS Displacement 0.016949 0.001200 NO Predicted change in Energy= 2.870282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004546 0.012827 -0.001745 2 6 0 0.009281 0.017811 2.723533 3 6 0 1.406109 -0.002283 0.577090 4 1 0 1.986880 -0.835533 0.171924 5 1 0 1.905445 0.904739 0.212722 6 6 0 1.407638 0.001320 2.136522 7 1 0 1.995926 -0.825834 2.543048 8 1 0 1.900981 0.914980 2.491291 9 1 0 -0.062553 -0.137642 3.797405 10 1 0 -0.065840 -0.115004 -1.079599 11 8 0 0.771208 -3.174087 -0.883206 12 6 0 -0.985914 0.750764 2.057341 13 1 0 -1.855114 1.114513 2.600855 14 6 0 -0.985373 0.754340 0.664097 15 1 0 -1.851769 1.120050 0.117738 16 6 0 -0.721760 -1.991344 2.056888 17 1 0 -1.601934 -1.948650 2.685108 18 6 0 -0.717069 -1.991058 0.645414 19 1 0 -1.598220 -1.955701 0.020371 20 8 0 1.127204 -3.232150 1.359913 21 6 0 0.421965 -2.824619 2.494701 22 6 0 0.423685 -2.831269 0.214742 23 8 0 0.764506 -3.152832 3.599686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725286 0.000000 3 C 1.516463 2.561006 0.000000 4 H 2.163221 3.339132 1.093508 0.000000 5 H 2.110669 3.268983 1.097629 1.742654 0.000000 6 C 2.557536 1.516659 1.559438 2.212576 2.182885 7 H 3.338401 2.165888 2.211586 2.371161 2.904047 8 H 3.259690 2.106509 2.179550 2.907084 2.278596 9 H 3.802721 1.087441 3.541995 4.222718 4.220134 10 H 1.087687 3.806191 2.218999 2.509807 2.568255 11 O 3.394285 4.876199 3.549071 2.839013 4.373143 12 C 2.401124 1.404081 2.912044 3.861171 3.433116 13 H 3.383130 2.166511 3.997304 4.946039 4.459707 14 C 1.404680 2.402725 2.509828 3.406497 2.929708 15 H 2.164746 3.386533 3.476264 4.308419 3.764577 16 C 2.963476 2.239540 3.267108 3.496530 4.323246 17 H 3.694232 2.542530 4.156971 4.520477 5.153274 18 C 2.226005 2.980221 2.909945 2.978384 3.930705 19 H 2.538592 3.712936 3.626537 3.759081 4.527116 20 O 3.693826 3.697494 3.335063 2.809650 4.362976 21 C 3.802312 2.881333 3.551246 3.435217 4.616952 22 C 2.882955 3.818772 3.016557 2.535424 4.019126 23 O 4.854816 3.375054 4.412901 4.314351 5.407139 6 7 8 9 10 6 C 0.000000 7 H 1.093403 0.000000 8 H 1.097280 1.744170 0.000000 9 H 2.222454 2.506862 2.582522 0.000000 10 H 3.539506 4.228443 4.204819 4.877058 0.000000 11 O 4.427981 4.330525 5.420709 5.641213 3.177611 12 C 2.509387 3.407777 2.923943 2.160945 3.381787 13 H 3.478556 4.312632 3.762987 2.492568 4.273050 14 C 2.908879 3.862066 3.419866 3.385978 2.154478 15 H 3.993843 4.947055 4.445104 4.280542 2.479620 16 C 2.917428 2.996762 3.938807 2.626816 3.713278 17 H 3.627789 3.771670 4.528616 2.624242 4.460366 18 C 3.272209 3.509858 4.325102 3.714645 2.630466 19 H 4.164518 4.534135 5.156614 4.464258 2.635581 20 O 3.337229 2.818660 4.367773 4.114957 4.134147 21 C 3.014261 2.544569 4.021455 3.025168 4.511716 22 C 3.561596 3.451771 4.625956 4.508607 3.048451 23 O 3.535978 2.836864 4.366602 3.132808 5.640352 11 12 13 14 15 11 O 0.000000 12 C 5.209487 0.000000 13 H 6.117871 1.087763 0.000000 14 C 4.572994 1.393249 2.153417 0.000000 15 H 5.130450 2.155955 2.483126 1.087610 0.000000 16 C 3.503141 2.754802 3.350632 3.090006 3.836404 17 H 4.457171 2.839086 3.074763 3.430859 4.008832 18 C 2.439510 3.095707 3.842325 2.758541 3.353354 19 H 2.813380 3.442255 4.018844 2.852067 3.087720 20 O 2.271934 4.562377 5.415500 4.565002 5.418388 21 C 3.413847 3.867398 4.551166 4.259185 5.136169 22 C 1.201577 4.267682 5.143506 3.878654 4.560705 23 O 4.482947 4.547621 5.105908 5.190930 6.101343 16 17 18 19 20 16 C 0.000000 17 H 1.082215 0.000000 18 C 1.411482 2.223766 0.000000 19 H 2.217398 2.664749 1.080905 0.000000 20 O 2.333247 3.294193 2.334986 3.294181 0.000000 21 C 1.481261 2.213536 2.326388 3.310358 1.396849 22 C 2.326161 3.314341 1.480795 2.211899 1.402519 23 O 2.436856 2.808299 3.503213 4.452762 2.270336 21 22 23 21 C 0.000000 22 C 2.279969 0.000000 23 O 1.202518 3.417222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.372105 -1.368747 0.088405 2 6 0 1.395180 1.356439 0.092393 3 6 0 1.024978 -0.786531 1.444940 4 1 0 0.073785 -1.184704 1.808876 5 1 0 1.782934 -1.155831 2.147727 6 6 0 1.039195 0.772841 1.446255 7 1 0 0.097884 1.186316 1.818415 8 1 0 1.810146 1.122600 2.144344 9 1 0 1.269164 2.431163 -0.015383 10 1 0 1.257258 -2.445877 -0.009906 11 8 0 -1.911845 -2.226898 0.067871 12 6 0 2.340918 0.682984 -0.697216 13 1 0 2.906608 1.221989 -1.453984 14 6 0 2.334355 -0.710248 -0.694909 15 1 0 2.893528 -1.261095 -1.447762 16 6 0 -0.384316 0.701639 -1.099316 17 1 0 -0.127041 1.327486 -1.943894 18 6 0 -0.395200 -0.709790 -1.093758 19 1 0 -0.153721 -1.337127 -1.940217 20 8 0 -2.037750 0.017392 0.398017 21 6 0 -1.464730 1.147746 -0.189464 22 6 0 -1.487807 -1.132106 -0.187882 23 8 0 -1.857733 2.255721 0.063499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007385 0.8612747 0.6619743 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1629362948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827049. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679811245 A.U. after 13 cycles Convg = 0.4450D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002703270 -0.004604580 0.001936231 2 6 -0.003207149 -0.007037187 -0.004253669 3 6 -0.000365122 0.000106357 0.000305063 4 1 -0.000210928 -0.000385819 0.000241646 5 1 -0.000157464 0.000161817 0.000124939 6 6 0.000029904 0.001067081 -0.000136208 7 1 -0.000477777 -0.000380323 0.000082640 8 1 0.000437951 0.000152612 0.000268063 9 1 0.000148156 0.000968056 -0.000068964 10 1 0.000094860 -0.000307502 0.000123475 11 8 0.000562210 0.001408975 -0.000263808 12 6 0.000525457 0.000556675 0.000784748 13 1 0.000070470 -0.000135839 0.000114884 14 6 0.000981965 -0.000733975 -0.000350729 15 1 -0.000133806 0.000047820 0.000347252 16 6 0.003744926 0.005810201 0.001987564 17 1 0.000700022 -0.000022170 -0.000669609 18 6 0.002658232 0.006987072 -0.000832866 19 1 0.000117722 0.000177501 -0.000513639 20 8 0.001602108 0.002122552 -0.001484159 21 6 -0.003674614 -0.003022727 0.001141117 22 6 -0.001772454 -0.003924578 0.001162978 23 8 0.001028602 0.000987981 -0.000046950 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037187 RMS 0.002027741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002281975 RMS 0.000640503 Search for a saddle point. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02843 0.00053 0.00796 0.01324 0.01373 Eigenvalues --- 0.01380 0.01435 0.01505 0.01525 0.01712 Eigenvalues --- 0.01770 0.01910 0.02073 0.02138 0.02176 Eigenvalues --- 0.02197 0.02508 0.03456 0.03874 0.04190 Eigenvalues --- 0.04864 0.05639 0.07840 0.08336 0.09099 Eigenvalues --- 0.09692 0.10418 0.11381 0.11670 0.13389 Eigenvalues --- 0.14110 0.15442 0.15662 0.16310 0.19268 Eigenvalues --- 0.19586 0.22378 0.23247 0.24909 0.24925 Eigenvalues --- 0.25203 0.25499 0.29332 0.30417 0.31106 Eigenvalues --- 0.32830 0.32888 0.33877 0.33949 0.33960 Eigenvalues --- 0.34102 0.34484 0.34691 0.35091 0.35092 Eigenvalues --- 0.38327 0.40310 0.41282 0.43286 0.43476 Eigenvalues --- 0.45454 0.98497 0.997291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01596 -0.00860 -0.08640 0.42776 0.11835 R6 R7 R8 R9 R10 1 -0.01872 -0.00913 -0.08994 0.36931 0.07478 R11 R12 R13 R14 R15 1 -0.00026 -0.00051 0.00978 -0.04490 0.01127 R16 R17 R18 R19 R20 1 0.02094 0.00068 0.00082 0.03015 0.03394 R21 R22 R23 R24 R25 1 -0.03643 0.19319 0.29143 0.00106 0.00108 R26 R27 R28 R29 R30 1 0.06464 0.19327 -0.06317 0.00036 0.21610 R31 R32 R33 R34 R35 1 -0.04932 -0.00690 -0.09158 -0.00555 -0.00115 R36 R37 R38 R39 A1 1 -0.01364 -0.01519 0.00530 0.00431 0.02441 A2 A3 A4 A5 A6 1 0.05500 0.02470 0.01728 0.05147 0.02162 A7 A8 A9 A10 A11 1 0.00667 -0.00942 0.01645 -0.00265 -0.00268 A12 A13 A14 A15 A16 1 -0.01049 0.01474 0.00065 -0.00886 0.00088 A17 A18 A19 A20 A21 1 -0.01025 0.00098 -0.00630 0.02353 -0.01996 A22 A23 A24 A25 A26 1 0.01835 -0.00574 -0.01926 0.04039 0.03623 A27 A28 A29 A30 A31 1 0.01189 0.04360 0.01155 0.02988 -0.01718 A32 A33 A34 A35 A36 1 -0.00414 -0.00184 0.00624 0.00670 -0.00007 A37 D1 D2 D3 D4 1 -0.00627 0.07737 0.07236 0.06291 -0.13848 D5 D6 D7 D8 D9 1 -0.14349 -0.15293 0.14329 0.17597 -0.07983 D10 D11 D12 D13 D14 1 -0.04715 -0.07810 -0.09141 -0.08797 0.12571 D15 D16 D17 D18 D19 1 0.11241 0.11585 -0.16497 -0.14945 0.04548 D20 D21 D22 D23 D24 1 0.06100 0.02098 0.03431 0.02972 0.00120 D25 D26 D27 D28 D29 1 0.01454 0.00995 0.01252 0.02585 0.02126 D30 D31 D32 D33 D34 1 0.01191 -0.01884 0.02551 -0.00524 -0.00586 D35 D36 D37 D38 D39 1 -0.15454 0.15681 0.00814 0.16464 0.09427 D40 D41 D42 D43 D44 1 0.01315 -0.05722 0.04706 -0.02610 -0.09617 D45 D46 D47 D48 D49 1 -0.16934 -0.02823 0.03484 -0.03187 0.03320 RFO step: Lambda0=6.335781358D-04 Lambda=-1.10240603D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02059012 RMS(Int)= 0.00030093 Iteration 2 RMS(Cart)= 0.00031167 RMS(Int)= 0.00013085 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86570 -0.00016 0.00000 -0.00458 -0.00455 2.86115 R2 2.05543 0.00042 0.00000 -0.00031 -0.00025 2.05518 R3 2.65446 -0.00041 0.00000 -0.00939 -0.00935 2.64511 R4 4.20654 -0.00200 0.00000 0.10845 0.10833 4.31487 R5 4.79724 -0.00192 0.00000 0.02828 0.02836 4.82561 R6 2.86607 -0.00064 0.00000 0.00077 0.00070 2.86677 R7 2.05497 0.00053 0.00000 0.00091 0.00092 2.05588 R8 2.65333 -0.00115 0.00000 -0.00103 -0.00104 2.65228 R9 4.23212 -0.00228 0.00000 -0.08640 -0.08644 4.14568 R10 4.80469 -0.00186 0.00000 -0.09595 -0.09607 4.70862 R11 2.06643 -0.00022 0.00000 -0.00045 -0.00041 2.06602 R12 2.07422 0.00002 0.00000 0.00066 0.00066 2.07488 R13 2.94691 -0.00089 0.00000 -0.00124 -0.00130 2.94561 R14 5.36496 -0.00021 0.00000 -0.01166 -0.01171 5.35324 R15 5.30947 -0.00042 0.00000 -0.00001 0.00015 5.30962 R16 4.79126 -0.00024 0.00000 0.00691 0.00695 4.79821 R17 2.06623 0.00003 0.00000 0.00016 0.00013 2.06637 R18 2.07356 0.00041 0.00000 0.00005 0.00005 2.07361 R19 5.32650 -0.00005 0.00000 -0.02215 -0.02220 5.30430 R20 4.80854 -0.00027 0.00000 -0.00656 -0.00651 4.80203 R21 5.36090 0.00011 0.00000 -0.01847 -0.01851 5.34238 R22 4.96396 -0.00140 0.00000 -0.08743 -0.08745 4.87652 R23 4.97086 -0.00094 0.00000 0.10267 0.10256 5.07342 R24 2.27065 0.00009 0.00000 0.00124 0.00127 2.27192 R25 2.05557 -0.00005 0.00000 -0.00019 -0.00019 2.05538 R26 2.63286 -0.00064 0.00000 0.00188 0.00199 2.63485 R27 5.20582 -0.00005 0.00000 -0.02832 -0.02816 5.17766 R28 5.36510 -0.00008 0.00000 -0.05045 -0.05035 5.31474 R29 2.05528 -0.00005 0.00000 0.00007 0.00007 2.05536 R30 5.21289 -0.00058 0.00000 0.06054 0.06032 5.27321 R31 5.38963 -0.00053 0.00000 -0.00834 -0.00819 5.38144 R32 2.04509 -0.00005 0.00000 0.00049 0.00052 2.04561 R33 2.66731 -0.00012 0.00000 -0.00521 -0.00524 2.66207 R34 2.79918 -0.00037 0.00000 0.00621 0.00622 2.80540 R35 2.04261 0.00128 0.00000 0.00112 0.00104 2.04366 R36 2.79830 0.00006 0.00000 -0.00757 -0.00755 2.79075 R37 2.63966 0.00108 0.00000 -0.00134 -0.00133 2.63833 R38 2.65038 -0.00051 0.00000 0.00154 0.00145 2.65183 R39 2.27243 -0.00007 0.00000 -0.00112 -0.00109 2.27133 A1 2.02293 -0.00020 0.00000 0.00588 0.00533 2.02826 A2 2.06651 -0.00023 0.00000 0.01273 0.01221 2.07872 A3 2.07850 0.00019 0.00000 0.00774 0.00722 2.08572 A4 2.02814 -0.00046 0.00000 -0.00368 -0.00371 2.02442 A5 2.06637 0.00039 0.00000 -0.00280 -0.00296 2.06341 A6 2.09019 -0.00050 0.00000 -0.00279 -0.00283 2.08736 A7 1.93589 0.00011 0.00000 0.00086 0.00088 1.93677 A8 1.86034 0.00001 0.00000 -0.00039 -0.00036 1.85997 A9 1.96339 0.00002 0.00000 0.00255 0.00249 1.96587 A10 1.83907 0.00002 0.00000 -0.00263 -0.00259 1.83648 A11 1.95170 -0.00012 0.00000 0.00110 0.00108 1.95278 A12 1.90668 -0.00004 0.00000 -0.00199 -0.00201 1.90467 A13 1.96726 -0.00040 0.00000 0.00095 0.00078 1.96804 A14 1.93948 -0.00010 0.00000 0.00010 0.00016 1.93964 A15 1.85495 0.00018 0.00000 -0.00164 -0.00159 1.85336 A16 1.95043 0.00028 0.00000 -0.00044 -0.00038 1.95005 A17 1.90253 0.00015 0.00000 0.00002 0.00006 1.90258 A18 1.84190 -0.00009 0.00000 0.00094 0.00091 1.84280 A19 2.09886 -0.00004 0.00000 -0.00129 -0.00133 2.09752 A20 2.06636 -0.00026 0.00000 -0.00013 -0.00006 2.06630 A21 2.09337 0.00030 0.00000 -0.00099 -0.00105 2.09232 A22 2.06341 -0.00008 0.00000 0.00432 0.00424 2.06765 A23 2.09529 0.00040 0.00000 -0.00077 -0.00075 2.09454 A24 2.09775 -0.00033 0.00000 -0.00417 -0.00411 2.09364 A25 2.19344 -0.00054 0.00000 -0.00665 -0.00687 2.18657 A26 2.06985 -0.00042 0.00000 -0.00531 -0.00539 2.06446 A27 1.86828 0.00039 0.00000 -0.00362 -0.00375 1.86453 A28 2.18408 0.00026 0.00000 0.01043 0.01011 2.19419 A29 1.86846 -0.00023 0.00000 0.00434 0.00435 1.87280 A30 2.06961 -0.00068 0.00000 0.00582 0.00552 2.07512 A31 1.90359 -0.00016 0.00000 -0.00261 -0.00269 1.90090 A32 1.89003 -0.00039 0.00000 -0.00161 -0.00195 1.88808 A33 2.27192 0.00055 0.00000 -0.00044 -0.00070 2.27122 A34 2.12123 -0.00016 0.00000 0.00222 0.00196 2.12319 A35 2.27897 -0.00056 0.00000 0.00153 0.00130 2.28027 A36 2.11702 0.00035 0.00000 -0.00065 -0.00086 2.11616 A37 1.88718 0.00022 0.00000 -0.00069 -0.00091 1.88627 D1 -0.81164 -0.00018 0.00000 0.01616 0.01612 -0.79553 D2 1.18156 -0.00009 0.00000 0.01327 0.01330 1.19487 D3 -3.01230 -0.00012 0.00000 0.01205 0.01204 -3.00026 D4 2.83101 0.00026 0.00000 -0.03891 -0.03909 2.79192 D5 -1.45897 0.00034 0.00000 -0.04180 -0.04190 -1.50087 D6 0.63035 0.00031 0.00000 -0.04303 -0.04317 0.58718 D7 -0.67243 -0.00037 0.00000 0.03108 0.03121 -0.64122 D8 2.71498 -0.00021 0.00000 0.03442 0.03457 2.74956 D9 2.98637 0.00020 0.00000 -0.02530 -0.02535 2.96102 D10 0.09060 0.00036 0.00000 -0.02196 -0.02198 0.06861 D11 2.97820 0.00073 0.00000 0.00516 0.00516 2.98336 D12 0.77334 0.00074 0.00000 0.00492 0.00492 0.77826 D13 -1.22201 0.00080 0.00000 0.00468 0.00465 -1.21735 D14 -0.62600 -0.00066 0.00000 -0.01594 -0.01591 -0.64191 D15 -2.83085 -0.00065 0.00000 -0.01618 -0.01615 -2.84700 D16 1.45698 -0.00059 0.00000 -0.01642 -0.01642 1.44056 D17 -2.72268 0.00069 0.00000 -0.00906 -0.00904 -2.73172 D18 0.65545 0.00065 0.00000 0.00246 0.00237 0.65782 D19 -0.06048 -0.00073 0.00000 -0.03117 -0.03113 -0.09161 D20 -2.96554 -0.00076 0.00000 -0.01965 -0.01972 -2.98526 D21 0.00092 0.00000 0.00000 0.03514 0.03515 0.03607 D22 2.19990 -0.00022 0.00000 0.03568 0.03568 2.23558 D23 -2.05424 -0.00007 0.00000 0.03659 0.03661 -2.01763 D24 -2.19117 -0.00007 0.00000 0.03111 0.03113 -2.16004 D25 0.00781 -0.00029 0.00000 0.03165 0.03166 0.03947 D26 2.03685 -0.00014 0.00000 0.03255 0.03259 2.06944 D27 2.06313 0.00001 0.00000 0.03492 0.03491 2.09804 D28 -2.02108 -0.00021 0.00000 0.03546 0.03544 -1.98563 D29 0.00797 -0.00007 0.00000 0.03637 0.03637 0.04434 D30 0.01057 0.00007 0.00000 -0.01182 -0.01167 -0.00110 D31 2.90599 0.00002 0.00000 -0.01466 -0.01455 2.89144 D32 -2.89525 0.00008 0.00000 -0.00030 -0.00026 -2.89551 D33 0.00016 0.00003 0.00000 -0.00314 -0.00313 -0.00297 D34 -0.00886 -0.00026 0.00000 0.04957 0.04971 0.04085 D35 -2.55484 0.00109 0.00000 0.01397 0.01385 -2.54099 D36 2.55247 -0.00133 0.00000 0.02118 0.02142 2.57389 D37 0.00650 0.00001 0.00000 -0.01442 -0.01444 -0.00794 D38 2.67223 -0.00029 0.00000 0.00573 0.00575 2.67799 D39 -0.46494 -0.00180 0.00000 -0.03927 -0.03921 -0.50415 D40 0.06259 0.00077 0.00000 0.03232 0.03234 0.09494 D41 -3.07457 -0.00073 0.00000 -0.01268 -0.01262 -3.08720 D42 3.06266 0.00068 0.00000 0.03155 0.03160 3.09426 D43 -0.07314 -0.00083 0.00000 -0.00800 -0.00798 -0.08112 D44 0.47078 0.00155 0.00000 -0.00318 -0.00325 0.46753 D45 -2.66503 0.00004 0.00000 -0.04274 -0.04283 -2.70786 D46 -0.11000 -0.00130 0.00000 -0.03757 -0.03759 -0.14759 D47 3.02762 0.00005 0.00000 0.00276 0.00279 3.03041 D48 -3.02249 -0.00001 0.00000 -0.00654 -0.00646 -3.02895 D49 0.11396 0.00133 0.00000 0.02863 0.02867 0.14263 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.087198 0.001800 NO RMS Displacement 0.020590 0.001200 NO Predicted change in Energy=-2.307076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008545 0.058970 -0.017152 2 6 0 -0.003539 -0.002416 2.710987 3 6 0 1.402784 -0.000068 0.570187 4 1 0 1.964189 -0.844359 0.161192 5 1 0 1.929999 0.895487 0.215815 6 6 0 1.397372 -0.006355 2.128918 7 1 0 1.989648 -0.832206 2.532483 8 1 0 1.882003 0.908844 2.491725 9 1 0 -0.073994 -0.160539 3.785052 10 1 0 -0.064779 -0.071112 -1.094409 11 8 0 0.768920 -3.196088 -0.871060 12 6 0 -0.993204 0.745116 2.053984 13 1 0 -1.868765 1.091218 2.598608 14 6 0 -0.985698 0.774637 0.660015 15 1 0 -1.855806 1.140844 0.119846 16 6 0 -0.702268 -1.979268 2.065549 17 1 0 -1.582938 -1.929517 2.693033 18 6 0 -0.707000 -2.001871 0.657031 19 1 0 -1.583928 -1.936753 0.027503 20 8 0 1.134591 -3.240488 1.371530 21 6 0 0.427392 -2.836187 2.505386 22 6 0 0.417775 -2.857126 0.227665 23 8 0 0.778530 -3.147425 3.611952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728856 0.000000 3 C 1.514053 2.561400 0.000000 4 H 2.161563 3.329005 1.093288 0.000000 5 H 2.108559 3.281872 1.097978 1.741039 0.000000 6 C 2.557093 1.517028 1.558752 2.212573 2.181048 7 H 3.349567 2.166382 2.210761 2.371459 2.890576 8 H 3.244471 2.105645 2.179009 2.917509 2.276455 9 H 3.809430 1.087926 3.541466 4.213569 4.227367 10 H 1.087557 3.806508 2.220286 2.508218 2.574906 11 O 3.450034 4.860791 3.562796 2.832815 4.389805 12 C 2.400813 1.403528 2.915083 3.854253 3.456384 13 H 3.381128 2.165116 4.001053 4.937508 4.488498 14 C 1.399733 2.403109 2.512585 3.401735 2.951814 15 H 2.159866 3.384072 3.481795 4.305241 3.794960 16 C 2.999553 2.193800 3.253396 3.467649 4.314460 17 H 3.719140 2.491694 4.140505 4.491091 5.143732 18 C 2.283330 2.951510 2.909630 2.953125 3.942477 19 H 2.553601 3.666112 3.600792 3.714880 4.517159 20 O 3.752712 3.684372 3.348791 2.809731 4.367453 21 C 3.862715 2.873714 3.569307 3.438659 4.628753 22 C 2.954831 3.807067 3.041438 2.539104 4.045871 23 O 4.903494 3.363697 4.421299 4.314818 5.404144 6 7 8 9 10 6 C 0.000000 7 H 1.093474 0.000000 8 H 1.097308 1.744850 0.000000 9 H 2.220692 2.505730 2.577247 0.000000 10 H 3.540044 4.237249 4.196502 4.880289 0.000000 11 O 4.423711 4.319979 5.421968 5.621783 3.241977 12 C 2.507025 3.407977 2.912943 2.159109 3.382392 13 H 3.477488 4.311760 3.756720 2.489125 4.271270 14 C 2.906311 3.865328 3.405420 3.386977 2.154387 15 H 3.991942 4.949874 4.432928 4.278105 2.480127 16 C 2.881821 2.963139 3.898882 2.580541 3.746036 17 H 3.591522 3.740754 4.483596 2.568793 4.483658 18 C 3.252218 3.486739 4.305962 3.684524 2.684738 19 H 4.126807 4.501710 5.116883 4.421992 2.654640 20 O 3.332012 2.806912 4.362386 4.095345 4.190977 21 C 3.015052 2.541126 4.017628 3.007993 4.565785 22 C 3.563884 3.447212 4.631680 4.490926 3.121316 23 O 3.528269 2.827066 4.350389 3.110988 5.685482 11 12 13 14 15 11 O 0.000000 12 C 5.214792 0.000000 13 H 6.113671 1.087662 0.000000 14 C 4.603208 1.394302 2.153642 0.000000 15 H 5.165274 2.154431 2.479293 1.087647 0.000000 16 C 3.502673 2.739899 3.327574 3.104811 3.853766 17 H 4.454009 2.812442 3.035696 3.435448 4.015328 18 C 2.437121 3.095049 3.832312 2.790462 3.388950 19 H 2.815889 3.412917 3.982502 2.847733 3.090962 20 O 2.272642 4.569277 5.411981 4.595988 5.450253 21 C 3.412706 3.879122 4.550333 4.294213 5.169194 22 C 1.202246 4.278136 5.141892 3.917444 4.600496 23 O 4.483287 4.551723 5.099130 5.216225 6.125666 16 17 18 19 20 16 C 0.000000 17 H 1.082493 0.000000 18 C 1.408708 2.217613 0.000000 19 H 2.220983 2.665540 1.081456 0.000000 20 O 2.333750 3.293931 2.331553 3.300982 0.000000 21 C 1.484553 2.213298 2.323649 3.315764 1.396145 22 C 2.324424 3.307771 1.476799 2.212231 1.403289 23 O 2.438999 2.811449 3.500094 4.460405 2.270447 21 22 23 21 C 0.000000 22 C 2.277837 0.000000 23 O 1.201939 3.415819 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.442097 1.361657 0.103830 2 6 0 -1.356415 -1.365762 0.081439 3 6 0 -1.039630 0.780662 1.442793 4 1 0 -0.088598 1.200347 1.781440 5 1 0 -1.783877 1.128258 2.171372 6 6 0 -1.018234 -0.777937 1.438446 7 1 0 -0.068922 -1.170823 1.812788 8 1 0 -1.784243 -1.147849 2.131614 9 1 0 -1.208724 -2.438479 -0.023671 10 1 0 -1.345232 2.439846 -0.000601 11 8 0 1.890869 2.251055 0.048649 12 6 0 -2.329070 -0.720304 -0.697804 13 1 0 -2.871814 -1.271938 -1.462093 14 6 0 -2.370736 0.673321 -0.685520 15 1 0 -2.943218 1.206240 -1.441324 16 6 0 0.384276 -0.703541 -1.077964 17 1 0 0.128615 -1.335098 -1.919132 18 6 0 0.390036 0.705101 -1.090247 19 1 0 0.106983 1.330345 -1.926010 20 8 0 2.046733 0.010538 0.396050 21 6 0 1.494748 -1.130181 -0.189861 22 6 0 1.488443 1.147576 -0.207833 23 8 0 1.893788 -2.232143 0.076795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044175 0.8560059 0.6577637 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5965018193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679661456 A.U. after 16 cycles Convg = 0.4380D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137738 -0.006257099 0.002612293 2 6 -0.001572129 -0.006734547 -0.002833477 3 6 0.000704548 0.001544876 -0.000186254 4 1 -0.000417769 -0.000470931 0.000011426 5 1 0.000156359 0.000245377 0.000177368 6 6 0.000511343 0.001913542 0.000170302 7 1 -0.000467937 -0.000202412 -0.000049476 8 1 0.000537505 0.000049162 0.000108543 9 1 0.000179519 0.001086475 -0.000260776 10 1 0.000051070 -0.000010782 0.000161049 11 8 -0.000339574 -0.000208199 0.000211675 12 6 0.000359884 0.000084680 0.001425036 13 1 0.000098403 0.000174901 0.000061461 14 6 -0.000000834 -0.001221913 -0.000902516 15 1 0.000037437 0.000325691 0.000142163 16 6 -0.000237682 0.004514405 0.002469345 17 1 0.000561969 -0.000792985 -0.000756008 18 6 -0.000831536 0.004380946 -0.002714388 19 1 0.000471770 -0.000391836 0.000403265 20 8 -0.000530843 -0.000999848 -0.000053116 21 6 0.000940661 0.001879221 0.000368188 22 6 0.001248368 0.001618679 -0.000726225 23 8 -0.000322794 -0.000527403 0.000160121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734547 RMS 0.001633094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002269181 RMS 0.000594868 Search for a saddle point. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 Eigenvalues --- -0.02077 -0.00471 0.00785 0.01323 0.01377 Eigenvalues --- 0.01401 0.01424 0.01521 0.01528 0.01715 Eigenvalues --- 0.01765 0.01975 0.02058 0.02143 0.02189 Eigenvalues --- 0.02203 0.02788 0.03501 0.03866 0.04764 Eigenvalues --- 0.05153 0.05664 0.07843 0.08347 0.09116 Eigenvalues --- 0.09747 0.10442 0.11358 0.11710 0.13512 Eigenvalues --- 0.14251 0.15422 0.15645 0.16322 0.19314 Eigenvalues --- 0.19546 0.22352 0.23204 0.24916 0.24983 Eigenvalues --- 0.25184 0.25575 0.29360 0.30242 0.31177 Eigenvalues --- 0.32870 0.32963 0.33893 0.33950 0.33965 Eigenvalues --- 0.34102 0.34629 0.34736 0.35091 0.35092 Eigenvalues --- 0.38294 0.40333 0.41311 0.43285 0.43465 Eigenvalues --- 0.45468 0.98628 0.998301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01281 -0.00658 -0.08244 0.37682 0.14447 R6 R7 R8 R9 R10 1 -0.01858 -0.01086 -0.09269 0.44261 0.18012 R11 R12 R13 R14 R15 1 0.00025 0.00000 0.00963 -0.05069 -0.00232 R16 R17 R18 R19 R20 1 0.03263 -0.00046 0.00176 0.03414 0.04820 R21 R22 R23 R24 R25 1 -0.02970 0.27193 0.22892 -0.00007 0.00134 R26 R27 R28 R29 R30 1 0.06846 0.17907 -0.03069 0.00041 0.14664 R31 R32 R33 R34 R35 1 -0.04542 -0.01204 -0.09136 -0.01013 -0.00688 R36 R37 R38 R39 A1 1 -0.00939 -0.01472 0.00704 0.00558 0.01586 A2 A3 A4 A5 A6 1 0.04465 0.01508 0.01883 0.05212 0.02140 A7 A8 A9 A10 A11 1 0.00127 -0.00435 0.01218 0.00127 -0.00362 A12 A13 A14 A15 A16 1 -0.00786 0.01169 -0.00373 -0.00181 -0.00026 A17 A18 A19 A20 A21 1 -0.00666 -0.00030 -0.00323 0.01902 -0.01897 A22 A23 A24 A25 A26 1 0.01337 -0.00233 -0.01727 0.05293 0.04779 A27 A28 A29 A30 A31 1 0.01625 0.04365 0.01003 0.03090 -0.01350 A32 A33 A34 A35 A36 1 -0.00327 -0.00268 0.00566 0.00613 -0.00060 A37 D1 D2 D3 D4 1 -0.00641 0.06410 0.06382 0.05840 -0.11450 D5 D6 D7 D8 D9 1 -0.11478 -0.12020 0.12104 0.15134 -0.06404 D10 D11 D12 D13 D14 1 -0.03374 -0.07491 -0.08078 -0.07758 0.12273 D15 D16 D17 D18 D19 1 0.11686 0.12006 -0.15162 -0.13465 0.05302 D20 D21 D22 D23 D24 1 0.06999 -0.00016 0.00394 -0.00067 -0.00864 D25 D26 D27 D28 D29 1 -0.00455 -0.00915 -0.00325 0.00085 -0.00376 D30 D31 D32 D33 D34 1 0.01188 -0.01622 0.02652 -0.00157 -0.02654 D35 D36 D37 D38 D39 1 -0.18652 0.17659 0.01661 0.16590 0.15784 D40 D41 D42 D43 D44 1 -0.02362 -0.03168 0.02732 -0.00349 -0.12522 D45 D46 D47 D48 D49 1 -0.15604 0.02397 0.03141 -0.04062 -0.01344 RFO step: Lambda0=9.705122532D-04 Lambda=-4.75082016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.029 Iteration 1 RMS(Cart)= 0.02392040 RMS(Int)= 0.00031838 Iteration 2 RMS(Cart)= 0.00032619 RMS(Int)= 0.00011252 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86115 0.00016 0.00000 -0.00386 -0.00391 2.85724 R2 2.05518 0.00064 0.00000 -0.00042 -0.00046 2.05472 R3 2.64511 0.00078 0.00000 -0.00761 -0.00762 2.63749 R4 4.31487 -0.00205 0.00000 0.10495 0.10478 4.41964 R5 4.82561 0.00038 0.00000 0.07469 0.07463 4.90023 R6 2.86677 0.00028 0.00000 0.00274 0.00279 2.86955 R7 2.05588 -0.00002 0.00000 0.00007 0.00013 2.05601 R8 2.65228 0.00029 0.00000 0.00166 0.00171 2.65400 R9 4.14568 -0.00171 0.00000 -0.08966 -0.08966 4.05602 R10 4.70862 0.00044 0.00000 -0.04032 -0.04018 4.66844 R11 2.06602 -0.00008 0.00000 -0.00004 -0.00005 2.06597 R12 2.07488 0.00022 0.00000 0.00120 0.00120 2.07608 R13 2.94561 -0.00043 0.00000 -0.00068 -0.00076 2.94485 R14 5.35324 -0.00008 0.00000 -0.01007 -0.01011 5.34313 R15 5.30962 -0.00067 0.00000 -0.00472 -0.00470 5.30492 R16 4.79821 0.00017 0.00000 0.01310 0.01313 4.81134 R17 2.06637 -0.00021 0.00000 0.00002 0.00003 2.06640 R18 2.07361 0.00031 0.00000 -0.00006 -0.00006 2.07355 R19 5.30430 -0.00044 0.00000 -0.02514 -0.02498 5.27932 R20 4.80203 0.00014 0.00000 -0.00995 -0.01004 4.79200 R21 5.34238 0.00002 0.00000 -0.00831 -0.00835 5.33403 R22 4.87652 -0.00076 0.00000 -0.09332 -0.09342 4.78310 R23 5.07342 -0.00147 0.00000 0.09971 0.09980 5.17322 R24 2.27192 -0.00020 0.00000 0.00091 0.00093 2.27284 R25 2.05538 0.00001 0.00000 -0.00010 -0.00010 2.05529 R26 2.63485 0.00022 0.00000 0.00247 0.00254 2.63739 R27 5.17766 -0.00208 0.00000 -0.07493 -0.07504 5.10262 R28 5.31474 -0.00009 0.00000 -0.03894 -0.03892 5.27582 R29 2.05536 0.00001 0.00000 0.00016 0.00016 2.05551 R30 5.27321 -0.00227 0.00000 0.02446 0.02453 5.29774 R31 5.38144 0.00005 0.00000 0.01023 0.01032 5.39175 R32 2.04561 -0.00112 0.00000 -0.00190 -0.00198 2.04364 R33 2.66207 0.00083 0.00000 -0.00382 -0.00378 2.65829 R34 2.80540 -0.00006 0.00000 0.00646 0.00642 2.81182 R35 2.04366 -0.00082 0.00000 -0.00313 -0.00312 2.04054 R36 2.79075 0.00015 0.00000 -0.00777 -0.00772 2.78303 R37 2.63833 0.00040 0.00000 -0.00282 -0.00294 2.63539 R38 2.65183 0.00044 0.00000 0.00408 0.00407 2.65590 R39 2.27133 0.00018 0.00000 -0.00100 -0.00098 2.27035 A1 2.02826 -0.00028 0.00000 0.00239 0.00224 2.03050 A2 2.07872 -0.00020 0.00000 0.00871 0.00850 2.08722 A3 2.08572 -0.00007 0.00000 0.00253 0.00236 2.08808 A4 2.02442 -0.00030 0.00000 -0.00530 -0.00555 2.01888 A5 2.06341 -0.00003 0.00000 -0.00904 -0.00942 2.05399 A6 2.08736 -0.00040 0.00000 -0.00426 -0.00453 2.08283 A7 1.93677 -0.00034 0.00000 -0.00386 -0.00380 1.93297 A8 1.85997 0.00035 0.00000 0.00443 0.00449 1.86446 A9 1.96587 -0.00016 0.00000 -0.00150 -0.00167 1.96421 A10 1.83648 0.00002 0.00000 -0.00104 -0.00105 1.83543 A11 1.95278 0.00015 0.00000 0.00147 0.00149 1.95427 A12 1.90467 0.00000 0.00000 0.00080 0.00085 1.90552 A13 1.96804 -0.00012 0.00000 -0.00171 -0.00184 1.96620 A14 1.93964 -0.00027 0.00000 -0.00101 -0.00092 1.93872 A15 1.85336 0.00028 0.00000 0.00125 0.00128 1.85464 A16 1.95005 0.00006 0.00000 -0.00195 -0.00198 1.94807 A17 1.90258 0.00017 0.00000 0.00192 0.00195 1.90453 A18 1.84280 -0.00010 0.00000 0.00203 0.00203 1.84484 A19 2.09752 0.00024 0.00000 0.00154 0.00152 2.09904 A20 2.06630 -0.00054 0.00000 -0.00353 -0.00357 2.06273 A21 2.09232 0.00024 0.00000 -0.00054 -0.00053 2.09179 A22 2.06765 -0.00019 0.00000 0.00039 0.00043 2.06809 A23 2.09454 0.00035 0.00000 0.00031 0.00030 2.09484 A24 2.09364 -0.00013 0.00000 -0.00118 -0.00120 2.09243 A25 2.18657 -0.00010 0.00000 0.00003 -0.00006 2.18652 A26 2.06446 -0.00019 0.00000 0.00003 -0.00005 2.06441 A27 1.86453 0.00011 0.00000 -0.00315 -0.00293 1.86160 A28 2.19419 0.00019 0.00000 0.01165 0.01107 2.20526 A29 1.87280 -0.00008 0.00000 0.00556 0.00529 1.87809 A30 2.07512 -0.00007 0.00000 0.01012 0.00961 2.08473 A31 1.90090 0.00017 0.00000 0.00078 0.00076 1.90166 A32 1.88808 -0.00003 0.00000 0.00022 0.00006 1.88814 A33 2.27122 0.00000 0.00000 -0.00221 -0.00235 2.26887 A34 2.12319 0.00006 0.00000 0.00309 0.00296 2.12615 A35 2.28027 -0.00005 0.00000 0.00281 0.00277 2.28305 A36 2.11616 0.00010 0.00000 -0.00207 -0.00210 2.11405 A37 1.88627 -0.00001 0.00000 -0.00065 -0.00058 1.88569 D1 -0.79553 -0.00049 0.00000 0.00232 0.00233 -0.79319 D2 1.19487 -0.00044 0.00000 0.00162 0.00167 1.19654 D3 -3.00026 -0.00030 0.00000 0.00461 0.00467 -2.99560 D4 2.79192 0.00080 0.00000 -0.02985 -0.02991 2.76201 D5 -1.50087 0.00085 0.00000 -0.03055 -0.03057 -1.53145 D6 0.58718 0.00099 0.00000 -0.02755 -0.02758 0.55960 D7 -0.64122 -0.00086 0.00000 0.01223 0.01231 -0.62891 D8 2.74956 -0.00095 0.00000 0.01454 0.01457 2.76412 D9 2.96102 0.00053 0.00000 -0.02105 -0.02105 2.93997 D10 0.06861 0.00044 0.00000 -0.01873 -0.01879 0.04982 D11 2.98336 0.00047 0.00000 0.00313 0.00311 2.98647 D12 0.77826 0.00069 0.00000 0.00790 0.00793 0.78620 D13 -1.21735 0.00079 0.00000 0.00531 0.00527 -1.21208 D14 -0.64191 -0.00117 0.00000 -0.03670 -0.03666 -0.67856 D15 -2.84700 -0.00095 0.00000 -0.03193 -0.03184 -2.87884 D16 1.44056 -0.00085 0.00000 -0.03452 -0.03449 1.40607 D17 -2.73172 0.00103 0.00000 0.00999 0.00992 -2.72179 D18 0.65782 0.00125 0.00000 0.02145 0.02138 0.67920 D19 -0.09161 -0.00063 0.00000 -0.03166 -0.03170 -0.12330 D20 -2.98526 -0.00042 0.00000 -0.02020 -0.02024 -3.00550 D21 0.03607 -0.00009 0.00000 0.03905 0.03903 0.07510 D22 2.23558 -0.00049 0.00000 0.03476 0.03474 2.27032 D23 -2.01763 -0.00047 0.00000 0.03728 0.03728 -1.98035 D24 -2.16004 0.00037 0.00000 0.04426 0.04426 -2.11578 D25 0.03947 -0.00003 0.00000 0.03996 0.03998 0.07945 D26 2.06944 -0.00001 0.00000 0.04249 0.04251 2.11195 D27 2.09804 0.00025 0.00000 0.04418 0.04416 2.14220 D28 -1.98563 -0.00015 0.00000 0.03989 0.03987 -1.94576 D29 0.04434 -0.00013 0.00000 0.04241 0.04241 0.08675 D30 -0.00110 -0.00026 0.00000 -0.01120 -0.01127 -0.01237 D31 2.89144 -0.00010 0.00000 -0.01329 -0.01331 2.87813 D32 -2.89551 -0.00004 0.00000 -0.00008 -0.00016 -2.89567 D33 -0.00297 0.00012 0.00000 -0.00218 -0.00220 -0.00517 D34 0.04085 0.00024 0.00000 0.05528 0.05532 0.09617 D35 -2.54099 0.00019 0.00000 0.00325 0.00308 -2.53790 D36 2.57389 -0.00011 0.00000 0.05013 0.05025 2.62414 D37 -0.00794 -0.00016 0.00000 -0.00191 -0.00199 -0.00993 D38 2.67799 -0.00073 0.00000 -0.01300 -0.01286 2.66513 D39 -0.50415 0.00033 0.00000 0.01870 0.01874 -0.48541 D40 0.09494 -0.00044 0.00000 -0.00837 -0.00831 0.08663 D41 -3.08720 0.00063 0.00000 0.02332 0.02329 -3.06391 D42 3.09426 -0.00035 0.00000 0.00859 0.00862 3.10288 D43 -0.08112 0.00069 0.00000 0.01175 0.01179 -0.06933 D44 0.46753 -0.00048 0.00000 -0.03997 -0.04004 0.42749 D45 -2.70786 0.00056 0.00000 -0.03681 -0.03687 -2.74472 D46 -0.14759 0.00087 0.00000 0.01601 0.01596 -0.13163 D47 3.03041 -0.00009 0.00000 -0.01231 -0.01238 3.01803 D48 -3.02895 -0.00005 0.00000 -0.01427 -0.01424 -3.04320 D49 0.14263 -0.00096 0.00000 -0.01718 -0.01716 0.12547 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.096869 0.001800 NO RMS Displacement 0.023941 0.001200 NO Predicted change in Energy=-3.218952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024112 0.085451 -0.026430 2 6 0 -0.001186 -0.047742 2.695084 3 6 0 1.414657 0.007242 0.562097 4 1 0 1.963265 -0.842935 0.148030 5 1 0 1.957712 0.896623 0.214181 6 6 0 1.403803 -0.008927 2.120324 7 1 0 2.014486 -0.823699 2.518987 8 1 0 1.862666 0.915672 2.492582 9 1 0 -0.066926 -0.211800 3.768629 10 1 0 -0.051614 -0.041024 -1.103703 11 8 0 0.761654 -3.197119 -0.856209 12 6 0 -0.989805 0.716487 2.053971 13 1 0 -1.871144 1.042923 2.601308 14 6 0 -0.976804 0.775014 0.659611 15 1 0 -1.849619 1.142264 0.124371 16 6 0 -0.722251 -1.970367 2.070252 17 1 0 -1.601102 -1.930104 2.699163 18 6 0 -0.730753 -2.017607 0.664364 19 1 0 -1.598241 -1.936748 0.026473 20 8 0 1.128999 -3.219583 1.387448 21 6 0 0.427680 -2.801679 2.518106 22 6 0 0.404618 -2.854046 0.239875 23 8 0 0.775622 -3.104957 3.627326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724889 0.000000 3 C 1.511984 2.560717 0.000000 4 H 2.157000 3.313440 1.093262 0.000000 5 H 2.110616 3.299089 1.098614 1.740824 0.000000 6 C 2.553626 1.518503 1.558349 2.213258 2.181792 7 H 3.356678 2.167038 2.208999 2.371589 2.876606 8 H 3.227223 2.107871 2.180076 2.932532 2.280462 9 H 3.807770 1.087995 3.539055 4.198660 4.238143 10 H 1.087312 3.799128 2.219723 2.503923 2.579417 11 O 3.465222 4.807513 3.564538 2.827463 4.397159 12 C 2.398813 1.404435 2.917217 3.845131 3.479243 13 H 3.378425 2.166815 4.003437 4.927243 4.514412 14 C 1.395701 2.402480 2.513577 3.394625 2.970619 15 H 2.156493 3.382511 3.483587 4.298797 3.816304 16 C 3.029772 2.146354 3.279001 3.489705 4.341294 17 H 3.759340 2.470432 4.173148 4.516075 5.179834 18 C 2.338775 2.921722 2.951823 2.983989 3.990394 19 H 2.593090 3.638738 3.625403 3.727671 4.550607 20 O 3.760727 3.612174 3.342933 2.807243 4.359641 21 C 3.869502 2.792743 3.562321 3.436854 4.618063 22 C 2.975962 3.750743 3.051389 2.546053 4.059591 23 O 4.908503 3.289235 4.414723 4.316566 5.390690 6 7 8 9 10 6 C 0.000000 7 H 1.093490 0.000000 8 H 1.097276 1.746184 0.000000 9 H 2.218357 2.503657 2.573483 0.000000 10 H 3.537459 4.243257 4.184854 4.875348 0.000000 11 O 4.408704 4.312152 5.416796 5.566668 3.268577 12 C 2.501996 3.407958 2.892861 2.157191 3.380079 13 H 3.473184 4.311516 3.737559 2.488407 4.267639 14 C 2.900955 3.867943 3.382626 3.386395 2.152016 15 H 3.986706 4.952828 4.409176 4.276926 2.478136 16 C 2.893071 3.000990 3.897356 2.531105 3.774402 17 H 3.613230 3.785376 4.487628 2.539689 4.520103 18 C 3.272758 3.521559 4.321149 3.652131 2.737549 19 H 4.136783 4.528057 5.118191 4.395919 2.695018 20 O 3.304683 2.793694 4.342801 4.018335 4.207483 21 C 2.985047 2.535815 3.984788 2.918203 4.579131 22 C 3.553753 3.450846 4.627242 4.433500 3.150627 23 O 3.500152 2.822647 4.316800 3.016656 5.696897 11 12 13 14 15 11 O 0.000000 12 C 5.181995 0.000000 13 H 6.071573 1.087611 0.000000 14 C 4.593233 1.395649 2.154486 0.000000 15 H 5.158539 2.154976 2.479022 1.087731 0.000000 16 C 3.503008 2.700192 3.268317 3.097067 3.840037 17 H 4.452933 2.791846 2.986869 3.444878 4.016311 18 C 2.435296 3.077887 3.797247 2.803444 3.395326 19 H 2.817226 3.394201 3.947492 2.853192 3.090807 20 O 2.273641 4.519538 5.351940 4.573943 5.430767 21 C 3.413783 3.821279 4.480232 4.268409 5.144972 22 C 1.202736 4.240763 5.093312 3.905712 4.589708 23 O 4.484503 4.493953 5.026231 5.189654 6.099301 16 17 18 19 20 16 C 0.000000 17 H 1.081448 0.000000 18 C 1.406707 2.214852 0.000000 19 H 2.223853 2.672700 1.079805 0.000000 20 O 2.335356 3.291930 2.329436 3.306925 0.000000 21 C 1.487950 2.215486 2.322304 3.325763 1.394590 22 C 2.324006 3.305250 1.472715 2.213238 1.405442 23 O 2.440369 2.809019 3.497233 4.468342 2.270477 21 22 23 21 C 0.000000 22 C 2.278950 0.000000 23 O 1.201420 3.416931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.480444 1.352610 0.115765 2 6 0 -1.288083 -1.365129 0.072067 3 6 0 -1.057206 0.780882 1.449966 4 1 0 -0.111341 1.220650 1.777329 5 1 0 -1.799544 1.113509 2.188374 6 6 0 -1.004530 -0.776560 1.442847 7 1 0 -0.057553 -1.149426 1.842752 8 1 0 -1.782887 -1.165590 2.111301 9 1 0 -1.117283 -2.435151 -0.025987 10 1 0 -1.403138 2.431698 0.006946 11 8 0 1.861101 2.267220 0.042766 12 6 0 -2.282493 -0.752715 -0.708020 13 1 0 -2.796119 -1.316910 -1.483113 14 6 0 -2.371610 0.639940 -0.687918 15 1 0 -2.950310 1.157091 -1.450034 16 6 0 0.389952 -0.702896 -1.090897 17 1 0 0.156775 -1.341874 -1.931649 18 6 0 0.398068 0.703545 -1.117027 19 1 0 0.096028 1.330111 -1.942960 20 8 0 2.027695 0.028740 0.404561 21 6 0 1.483126 -1.118824 -0.171132 22 6 0 1.470585 1.159635 -0.216706 23 8 0 1.888852 -2.216840 0.099344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1991414 0.8644567 0.6647712 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8816059473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679407064 A.U. after 12 cycles Convg = 0.6441D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070422 -0.005331500 0.001605051 2 6 -0.002324084 -0.003404691 -0.000775438 3 6 0.000656211 0.000550128 -0.000050661 4 1 -0.000198766 -0.000568574 0.000041962 5 1 -0.000254854 0.000067218 0.000098791 6 6 0.000066563 0.000174416 -0.000417890 7 1 -0.000284444 -0.000161793 -0.000146036 8 1 -0.000001353 -0.000152660 0.000216900 9 1 0.000184342 0.001042166 -0.000130324 10 1 0.000034071 -0.000017868 -0.000002404 11 8 -0.000069023 -0.000298145 0.000382236 12 6 0.000007217 0.001241214 0.000240661 13 1 0.000117355 0.000215860 0.000116822 14 6 -0.001088322 -0.000223867 0.000456075 15 1 0.000099451 0.000373505 0.000109919 16 6 0.003962281 0.005480466 0.002396035 17 1 -0.000043555 -0.000634780 -0.000002852 18 6 0.001609363 0.003417170 -0.003458840 19 1 -0.000319763 -0.000429725 0.000071283 20 8 0.000416655 0.000289537 0.001006977 21 6 -0.002323128 -0.003840360 -0.001197357 22 6 0.000068957 0.001414454 -0.001234362 23 8 0.000755250 0.000797827 0.000673453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480466 RMS 0.001534284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002252298 RMS 0.000585957 Search for a saddle point. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.02094 -0.00544 0.00796 0.01327 0.01374 Eigenvalues --- 0.01407 0.01432 0.01519 0.01538 0.01718 Eigenvalues --- 0.01755 0.02008 0.02116 0.02183 0.02198 Eigenvalues --- 0.02244 0.03115 0.03621 0.03896 0.04849 Eigenvalues --- 0.05410 0.05761 0.07849 0.08324 0.09111 Eigenvalues --- 0.09721 0.10421 0.11354 0.12017 0.13315 Eigenvalues --- 0.14350 0.15388 0.15625 0.16360 0.19258 Eigenvalues --- 0.19626 0.22346 0.23249 0.24877 0.24940 Eigenvalues --- 0.25213 0.25546 0.29340 0.30360 0.31171 Eigenvalues --- 0.32784 0.33009 0.33901 0.33951 0.33967 Eigenvalues --- 0.34092 0.34646 0.34762 0.35091 0.35092 Eigenvalues --- 0.38327 0.40337 0.41338 0.43279 0.43491 Eigenvalues --- 0.45455 0.98741 0.999061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01368 -0.00662 -0.08343 0.40031 0.15500 R6 R7 R8 R9 R10 1 -0.01766 -0.01095 -0.09198 0.41905 0.15404 R11 R12 R13 R14 R15 1 0.00036 0.00007 0.00949 -0.04994 -0.00115 R16 R17 R18 R19 R20 1 0.02798 -0.00027 0.00143 0.03207 0.04390 R21 R22 R23 R24 R25 1 -0.03157 0.25020 0.25409 0.00012 0.00133 R26 R27 R28 R29 R30 1 0.06864 0.17335 -0.04067 0.00045 0.16338 R31 R32 R33 R34 R35 1 -0.04340 -0.01100 -0.09067 -0.00848 -0.00676 R36 R37 R38 R39 A1 1 -0.01114 -0.01619 0.00815 0.00541 0.01417 A2 A3 A4 A5 A6 1 0.04650 0.01344 0.02104 0.05260 0.02398 A7 A8 A9 A10 A11 1 0.00116 -0.00386 0.01212 0.00045 -0.00306 A12 A13 A14 A15 A16 1 -0.00795 0.01279 -0.00260 -0.00371 -0.00103 A17 A18 A19 A20 A21 1 -0.00704 0.00046 -0.00327 0.01895 -0.01918 A22 A23 A24 A25 A26 1 0.01482 -0.00284 -0.01773 0.05018 0.04501 A27 A28 A29 A30 A31 1 0.01515 0.04158 0.01051 0.02961 -0.01392 A32 A33 A34 A35 A36 1 -0.00338 -0.00337 0.00664 0.00695 -0.00163 A37 D1 D2 D3 D4 1 -0.00605 0.06628 0.06527 0.06007 -0.12447 D5 D6 D7 D8 D9 1 -0.12548 -0.13068 0.12920 0.15727 -0.06839 D10 D11 D12 D13 D14 1 -0.04033 -0.07205 -0.07858 -0.07577 0.11836 D15 D16 D17 D18 D19 1 0.11182 0.11464 -0.15072 -0.13289 0.04640 D20 D21 D22 D23 D24 1 0.06423 0.00737 0.01315 0.00878 -0.00134 D25 D26 D27 D28 D29 1 0.00445 0.00007 0.00482 0.01060 0.00623 D30 D31 D32 D33 D34 1 0.00871 -0.01711 0.02406 -0.00176 -0.00903 D35 D36 D37 D38 D39 1 -0.18224 0.18051 0.00731 0.16269 0.14806 D40 D41 D42 D43 D44 1 -0.01432 -0.02895 0.03125 0.00277 -0.13246 D45 D46 D47 D48 D49 1 -0.16094 0.01837 0.03162 -0.03856 -0.01357 RFO step: Lambda0=7.913833041D-04 Lambda=-5.46928023D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.02118081 RMS(Int)= 0.00031817 Iteration 2 RMS(Cart)= 0.00029422 RMS(Int)= 0.00014975 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85724 0.00008 0.00000 -0.00375 -0.00372 2.85351 R2 2.05472 0.00077 0.00000 -0.00014 -0.00010 2.05462 R3 2.63749 0.00131 0.00000 -0.00419 -0.00417 2.63332 R4 4.41964 -0.00225 0.00000 0.09836 0.09815 4.51779 R5 4.90023 -0.00116 0.00000 0.04584 0.04598 4.94621 R6 2.86955 0.00029 0.00000 0.00424 0.00418 2.87374 R7 2.05601 -0.00024 0.00000 -0.00017 -0.00025 2.05577 R8 2.65400 -0.00041 0.00000 0.00379 0.00375 2.65775 R9 4.05602 -0.00138 0.00000 -0.10153 -0.10163 3.95439 R10 4.66844 -0.00183 0.00000 -0.10325 -0.10341 4.56503 R11 2.06597 0.00016 0.00000 0.00042 0.00051 2.06647 R12 2.07608 -0.00010 0.00000 0.00048 0.00048 2.07656 R13 2.94485 -0.00031 0.00000 -0.00031 -0.00039 2.94447 R14 5.34313 0.00031 0.00000 0.01024 0.01021 5.35335 R15 5.30492 -0.00015 0.00000 0.01017 0.01044 5.31536 R16 4.81134 -0.00099 0.00000 -0.02524 -0.02522 4.78613 R17 2.06640 0.00003 0.00000 0.00030 0.00023 2.06663 R18 2.07355 -0.00006 0.00000 -0.00109 -0.00109 2.07246 R19 5.27932 0.00041 0.00000 -0.00145 -0.00156 5.27776 R20 4.79200 -0.00046 0.00000 -0.02308 -0.02302 4.76897 R21 5.33403 0.00019 0.00000 -0.00624 -0.00633 5.32770 R22 4.78310 -0.00010 0.00000 -0.08530 -0.08517 4.69792 R23 5.17322 -0.00142 0.00000 0.10236 0.10229 5.27550 R24 2.27284 -0.00042 0.00000 0.00085 0.00086 2.27371 R25 2.05529 0.00003 0.00000 -0.00006 -0.00006 2.05522 R26 2.63739 -0.00015 0.00000 0.00058 0.00065 2.63804 R27 5.10262 0.00071 0.00000 -0.02717 -0.02703 5.07560 R28 5.27582 0.00030 0.00000 -0.03456 -0.03438 5.24145 R29 2.05551 -0.00001 0.00000 0.00018 0.00018 2.05569 R30 5.29774 -0.00007 0.00000 0.06599 0.06576 5.36350 R31 5.39175 0.00004 0.00000 0.01643 0.01649 5.40824 R32 2.04364 0.00084 0.00000 0.00266 0.00269 2.04633 R33 2.65829 0.00167 0.00000 0.00177 0.00182 2.66011 R34 2.81182 0.00001 0.00000 0.00751 0.00759 2.81941 R35 2.04054 0.00067 0.00000 -0.00036 -0.00044 2.04010 R36 2.78303 -0.00027 0.00000 -0.00817 -0.00823 2.77480 R37 2.63539 -0.00048 0.00000 -0.00427 -0.00421 2.63118 R38 2.65590 0.00095 0.00000 0.00398 0.00380 2.65970 R39 2.27035 0.00056 0.00000 -0.00082 -0.00078 2.26958 A1 2.03050 -0.00022 0.00000 0.00264 0.00238 2.03288 A2 2.08722 -0.00001 0.00000 0.01122 0.01085 2.09807 A3 2.08808 -0.00001 0.00000 0.00237 0.00211 2.09019 A4 2.01888 -0.00016 0.00000 -0.00371 -0.00378 2.01510 A5 2.05399 0.00018 0.00000 -0.00597 -0.00605 2.04794 A6 2.08283 -0.00025 0.00000 -0.00214 -0.00227 2.08055 A7 1.93297 0.00005 0.00000 -0.00119 -0.00113 1.93183 A8 1.86446 0.00025 0.00000 0.00199 0.00198 1.86644 A9 1.96421 -0.00047 0.00000 -0.00036 -0.00038 1.96383 A10 1.83543 -0.00008 0.00000 -0.00286 -0.00278 1.83265 A11 1.95427 0.00035 0.00000 0.00248 0.00239 1.95666 A12 1.90552 -0.00006 0.00000 -0.00024 -0.00024 1.90528 A13 1.96620 0.00049 0.00000 0.00382 0.00365 1.96985 A14 1.93872 0.00003 0.00000 0.00306 0.00311 1.94184 A15 1.85464 -0.00045 0.00000 -0.00596 -0.00588 1.84877 A16 1.94807 -0.00022 0.00000 -0.00275 -0.00273 1.94535 A17 1.90453 -0.00002 0.00000 -0.00087 -0.00080 1.90373 A18 1.84484 0.00013 0.00000 0.00237 0.00232 1.84715 A19 2.09904 0.00009 0.00000 0.00024 0.00023 2.09926 A20 2.06273 -0.00033 0.00000 -0.00033 -0.00024 2.06249 A21 2.09179 0.00028 0.00000 -0.00068 -0.00073 2.09107 A22 2.06809 0.00015 0.00000 0.00518 0.00499 2.07308 A23 2.09484 0.00014 0.00000 -0.00089 -0.00087 2.09397 A24 2.09243 -0.00016 0.00000 -0.00098 -0.00092 2.09151 A25 2.18652 -0.00041 0.00000 -0.01337 -0.01411 2.17241 A26 2.06441 -0.00051 0.00000 -0.01379 -0.01437 2.05004 A27 1.86160 -0.00017 0.00000 -0.00728 -0.00781 1.85379 A28 2.20526 -0.00012 0.00000 0.00577 0.00532 2.21058 A29 1.87809 -0.00017 0.00000 0.00619 0.00614 1.88423 A30 2.08473 0.00009 0.00000 0.00853 0.00816 2.09289 A31 1.90166 0.00021 0.00000 -0.00039 -0.00051 1.90115 A32 1.88814 0.00012 0.00000 0.00086 0.00079 1.88893 A33 2.26887 -0.00015 0.00000 -0.00328 -0.00336 2.26551 A34 2.12615 0.00002 0.00000 0.00224 0.00217 2.12832 A35 2.28305 0.00035 0.00000 0.00424 0.00423 2.28727 A36 2.11405 -0.00024 0.00000 -0.00287 -0.00288 2.11117 A37 1.88569 -0.00010 0.00000 -0.00085 -0.00100 1.88469 D1 -0.79319 -0.00038 0.00000 0.00572 0.00565 -0.78754 D2 1.19654 -0.00031 0.00000 0.00285 0.00289 1.19943 D3 -2.99560 -0.00051 0.00000 0.00364 0.00366 -2.99194 D4 2.76201 0.00025 0.00000 -0.03592 -0.03610 2.72591 D5 -1.53145 0.00031 0.00000 -0.03879 -0.03886 -1.57031 D6 0.55960 0.00012 0.00000 -0.03800 -0.03808 0.52152 D7 -0.62891 0.00006 0.00000 0.03219 0.03227 -0.59664 D8 2.76412 -0.00049 0.00000 0.01762 0.01774 2.78187 D9 2.93997 0.00076 0.00000 -0.01099 -0.01100 2.92897 D10 0.04982 0.00021 0.00000 -0.02556 -0.02552 0.02430 D11 2.98647 0.00050 0.00000 0.01072 0.01062 2.99709 D12 0.78620 0.00039 0.00000 0.00898 0.00891 0.79511 D13 -1.21208 0.00047 0.00000 0.00798 0.00792 -1.20416 D14 -0.67856 -0.00001 0.00000 -0.01212 -0.01214 -0.69071 D15 -2.87884 -0.00012 0.00000 -0.01386 -0.01385 -2.89269 D16 1.40607 -0.00004 0.00000 -0.01485 -0.01485 1.39122 D17 -2.72179 0.00027 0.00000 0.00117 0.00118 -2.72061 D18 0.67920 0.00008 0.00000 0.00457 0.00447 0.68367 D19 -0.12330 -0.00022 0.00000 -0.02306 -0.02299 -0.14629 D20 -3.00550 -0.00042 0.00000 -0.01967 -0.01970 -3.02520 D21 0.07510 -0.00040 0.00000 0.02826 0.02833 0.10343 D22 2.27032 -0.00015 0.00000 0.03317 0.03320 2.30353 D23 -1.98035 -0.00013 0.00000 0.03392 0.03395 -1.94640 D24 -2.11578 -0.00036 0.00000 0.02816 0.02825 -2.08753 D25 0.07945 -0.00011 0.00000 0.03307 0.03312 0.11256 D26 2.11195 -0.00009 0.00000 0.03382 0.03387 2.14582 D27 2.14220 -0.00043 0.00000 0.03036 0.03041 2.17261 D28 -1.94576 -0.00018 0.00000 0.03527 0.03528 -1.91048 D29 0.08675 -0.00016 0.00000 0.03602 0.03603 0.12278 D30 -0.01237 -0.00032 0.00000 -0.01772 -0.01754 -0.02991 D31 2.87813 0.00028 0.00000 -0.00316 -0.00303 2.87511 D32 -2.89567 -0.00049 0.00000 -0.01448 -0.01442 -2.91009 D33 -0.00517 0.00011 0.00000 0.00008 0.00010 -0.00507 D34 0.09617 0.00037 0.00000 0.06389 0.06386 0.16003 D35 -2.53790 0.00074 0.00000 0.01966 0.01942 -2.51848 D36 2.62414 -0.00152 0.00000 0.00451 0.00474 2.62888 D37 -0.00993 -0.00116 0.00000 -0.03972 -0.03971 -0.04964 D38 2.66513 -0.00036 0.00000 -0.01713 -0.01704 2.64808 D39 -0.48541 -0.00182 0.00000 -0.03990 -0.03976 -0.52518 D40 0.08663 0.00135 0.00000 0.03738 0.03730 0.12393 D41 -3.06391 -0.00011 0.00000 0.01461 0.01458 -3.04932 D42 3.10288 0.00010 0.00000 0.00912 0.00920 3.11208 D43 -0.06933 0.00064 0.00000 0.02945 0.02953 -0.03980 D44 0.42749 0.00051 0.00000 -0.03062 -0.03078 0.39671 D45 -2.74472 0.00104 0.00000 -0.01028 -0.01044 -2.75517 D46 -0.13163 -0.00099 0.00000 -0.01923 -0.01932 -0.15095 D47 3.01803 0.00033 0.00000 0.00133 0.00128 3.01931 D48 -3.04320 0.00074 0.00000 0.01258 0.01253 -3.03067 D49 0.12547 0.00026 0.00000 -0.00555 -0.00550 0.11997 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.086431 0.001800 NO RMS Displacement 0.021174 0.001200 NO Predicted change in Energy=-3.452739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026299 0.125791 -0.037169 2 6 0 -0.019863 -0.062705 2.687093 3 6 0 1.409205 0.007932 0.557660 4 1 0 1.937674 -0.853052 0.139048 5 1 0 1.979308 0.884014 0.218585 6 6 0 1.388597 -0.017317 2.115464 7 1 0 2.003315 -0.830937 2.510601 8 1 0 1.837686 0.908477 2.494906 9 1 0 -0.083632 -0.222898 3.761207 10 1 0 -0.049686 0.004714 -1.114991 11 8 0 0.755512 -3.230651 -0.848201 12 6 0 -1.000859 0.718401 2.050275 13 1 0 -1.883629 1.042512 2.596620 14 6 0 -0.980736 0.794039 0.656480 15 1 0 -1.849670 1.172321 0.122419 16 6 0 -0.689932 -1.949284 2.078248 17 1 0 -1.570071 -1.915289 2.708172 18 6 0 -0.718451 -2.032007 0.673299 19 1 0 -1.586804 -1.934048 0.039384 20 8 0 1.135417 -3.239183 1.393810 21 6 0 0.441833 -2.813441 2.523568 22 6 0 0.409273 -2.869766 0.246128 23 8 0 0.789044 -3.114283 3.633235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731166 0.000000 3 C 1.510014 2.565485 0.000000 4 H 2.154655 3.308948 1.093530 0.000000 5 H 2.110583 3.314588 1.098867 1.739384 0.000000 6 C 2.551502 1.520717 1.558145 2.214984 2.181625 7 H 3.363785 2.171308 2.206954 2.372564 2.862686 8 H 3.210159 2.104903 2.178876 2.943306 2.280853 9 H 3.815931 1.087865 3.541831 4.195570 4.246310 10 H 1.087259 3.802799 2.219489 2.501594 2.582327 11 O 3.529196 4.809927 3.590568 2.832869 4.423367 12 C 2.400763 1.406420 2.922513 3.841514 3.501988 13 H 3.380096 2.168713 4.008800 4.922924 4.538994 14 C 1.393494 2.404304 2.517847 3.390835 2.993612 15 H 2.154055 3.383938 3.487909 4.294926 3.841022 16 C 3.048592 2.092574 3.247962 3.444783 4.314020 17 H 3.775090 2.415711 4.147237 4.475826 5.160643 18 C 2.390713 2.901989 2.949855 2.954718 3.998481 19 H 2.617422 3.601055 3.607765 3.687876 4.548708 20 O 3.821112 3.619015 3.364203 2.812769 4.369676 21 C 3.920348 2.794004 3.572219 3.430248 4.620385 22 C 3.033198 3.744605 3.062362 2.532709 4.068985 23 O 4.954969 3.295701 4.426284 4.317622 5.391006 6 7 8 9 10 6 C 0.000000 7 H 1.093613 0.000000 8 H 1.096701 1.747353 0.000000 9 H 2.217700 2.507803 2.564175 0.000000 10 H 3.536238 4.249475 4.172567 4.881625 0.000000 11 O 4.416969 4.312446 5.429535 5.567530 3.344713 12 C 2.501006 3.411365 2.879438 2.157461 3.381270 13 H 3.473070 4.315733 3.725117 2.489481 4.268071 14 C 2.898391 3.870771 3.366958 3.387962 2.151278 15 H 3.984199 4.956002 4.392596 4.278587 2.476779 16 C 2.837986 2.948085 3.837871 2.486033 3.797999 17 H 3.564733 3.739511 4.430795 2.486478 4.540326 18 C 3.252455 3.496606 4.300992 3.634701 2.791677 19 H 4.103288 4.495855 5.082978 4.363431 2.730222 20 O 3.311390 2.792869 4.348411 4.023509 4.268655 21 C 2.980138 2.523631 3.975161 2.918695 4.628466 22 C 3.548233 3.438842 4.623039 4.427714 3.213397 23 O 3.500613 2.819295 4.310225 3.022920 5.742582 11 12 13 14 15 11 O 0.000000 12 C 5.203942 0.000000 13 H 6.090302 1.087577 0.000000 14 C 4.634301 1.395991 2.154321 0.000000 15 H 5.207229 2.154798 2.477837 1.087826 0.000000 16 C 3.506467 2.685889 3.262586 3.103516 3.861953 17 H 4.448180 2.773654 2.976466 3.449234 4.037033 18 C 2.433984 3.088780 3.809130 2.838241 3.442506 19 H 2.820537 3.379719 3.935413 2.861920 3.118577 20 O 2.273987 4.545007 5.375342 4.613961 5.476180 21 C 3.411933 3.844383 4.503498 4.303909 5.186792 22 C 1.203194 4.256567 5.107655 3.940049 4.632127 23 O 4.483072 4.516523 5.049425 5.221893 6.137069 16 17 18 19 20 16 C 0.000000 17 H 1.082869 0.000000 18 C 1.407671 2.208979 0.000000 19 H 2.227460 2.668907 1.079574 0.000000 20 O 2.337561 3.286321 2.326636 3.308826 0.000000 21 C 1.491968 2.210999 2.319567 3.325638 1.392360 22 C 2.326414 3.300075 1.468359 2.214189 1.407455 23 O 2.441839 2.803346 3.493577 4.466919 2.269492 21 22 23 21 C 0.000000 22 C 2.278369 0.000000 23 O 1.201009 3.417091 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.536293 1.348348 0.132635 2 6 0 -1.268429 -1.368579 0.056336 3 6 0 -1.064621 0.776788 1.448305 4 1 0 -0.116316 1.230827 1.748925 5 1 0 -1.787147 1.094541 2.212831 6 6 0 -0.990047 -0.779468 1.430393 7 1 0 -0.037883 -1.139037 1.830497 8 1 0 -1.764775 -1.183076 2.093454 9 1 0 -1.090661 -2.437591 -0.038859 10 1 0 -1.475545 2.428435 0.023757 11 8 0 1.865855 2.279735 0.018049 12 6 0 -2.286721 -0.771442 -0.708205 13 1 0 -2.796289 -1.340267 -1.482545 14 6 0 -2.404454 0.619240 -0.677625 15 1 0 -3.001389 1.128530 -1.431056 16 6 0 0.375739 -0.707017 -1.056280 17 1 0 0.150984 -1.349750 -1.898292 18 6 0 0.399282 0.699373 -1.111507 19 1 0 0.070680 1.317720 -1.933182 20 8 0 2.045855 0.044658 0.396266 21 6 0 1.504434 -1.107965 -0.166753 22 6 0 1.470538 1.169431 -0.224077 23 8 0 1.919761 -2.202216 0.102578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2056057 0.8562576 0.6582411 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0424496689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827049. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679185816 A.U. after 13 cycles Convg = 0.3407D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000884127 -0.007296654 0.001811592 2 6 -0.000175444 -0.006004692 -0.002528611 3 6 0.001124890 0.001539411 0.000151674 4 1 -0.000295376 -0.000343887 0.000150333 5 1 -0.000091084 0.000231791 0.000241540 6 6 0.000754706 0.002074049 0.000053832 7 1 -0.000564601 0.000117346 0.000065083 8 1 0.000792968 -0.000000658 0.000025676 9 1 0.000259667 0.001290548 0.000087589 10 1 -0.000030910 0.000245753 -0.000041186 11 8 0.000261785 0.000580585 0.000501859 12 6 -0.000249101 0.000850836 0.000058915 13 1 0.000161154 0.000279294 0.000126874 14 6 -0.001104535 0.000006196 0.000574335 15 1 0.000169560 0.000321083 0.000091918 16 6 -0.000880554 0.003804905 0.003817682 17 1 0.000076091 -0.001763947 -0.000624160 18 6 0.001132947 0.005831873 -0.004079690 19 1 -0.000202791 -0.000710021 0.000078339 20 8 0.000247483 -0.000065937 0.001586422 21 6 0.000551604 -0.000308181 -0.001389992 22 6 -0.001132203 -0.000619034 -0.001682184 23 8 0.000077872 -0.000060660 0.000922162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007296654 RMS 0.001747818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002321920 RMS 0.000628585 Search for a saddle point. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.02095 -0.00364 0.00814 0.01326 0.01376 Eigenvalues --- 0.01392 0.01441 0.01520 0.01546 0.01711 Eigenvalues --- 0.01761 0.01981 0.02170 0.02186 0.02217 Eigenvalues --- 0.02326 0.03235 0.03710 0.03975 0.04892 Eigenvalues --- 0.05530 0.05964 0.07846 0.08327 0.09119 Eigenvalues --- 0.09746 0.10436 0.10985 0.12257 0.13246 Eigenvalues --- 0.14596 0.15411 0.15655 0.16369 0.19181 Eigenvalues --- 0.19660 0.22325 0.23222 0.24926 0.24985 Eigenvalues --- 0.25169 0.25636 0.29351 0.30218 0.31198 Eigenvalues --- 0.32764 0.33052 0.33885 0.33952 0.33963 Eigenvalues --- 0.34097 0.34669 0.34857 0.35091 0.35092 Eigenvalues --- 0.38300 0.40351 0.41350 0.43291 0.43486 Eigenvalues --- 0.45464 0.98480 0.997071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01245 -0.00659 -0.08193 0.36580 0.13727 R6 R7 R8 R9 R10 1 -0.01893 -0.01089 -0.09326 0.45182 0.17826 R11 R12 R13 R14 R15 1 0.00036 -0.00013 0.00981 -0.05084 -0.00269 R16 R17 R18 R19 R20 1 0.02999 -0.00020 0.00162 0.03630 0.04811 R21 R22 R23 R24 R25 1 -0.02817 0.27739 0.21989 -0.00012 0.00135 R26 R27 R28 R29 R30 1 0.06836 0.18776 -0.02847 0.00043 0.14534 R31 R32 R33 R34 R35 1 -0.04843 -0.01120 -0.09108 -0.01130 -0.00663 R36 R37 R38 R39 A1 1 -0.00835 -0.01480 0.00674 0.00559 0.01101 A2 A3 A4 A5 A6 1 0.04134 0.00976 0.02492 0.05572 0.02705 A7 A8 A9 A10 A11 1 0.00219 -0.00458 0.01182 0.00098 -0.00366 A12 A13 A14 A15 A16 1 -0.00789 0.01201 -0.00261 -0.00308 -0.00032 A17 A18 A19 A20 A21 1 -0.00713 -0.00002 -0.00321 0.01896 -0.01872 A22 A23 A24 A25 A26 1 0.01350 -0.00244 -0.01720 0.05699 0.05296 A27 A28 A29 A30 A31 1 0.01885 0.03686 0.00739 0.02438 -0.01367 A32 A33 A34 A35 A36 1 -0.00444 -0.00179 0.00590 0.00557 -0.00086 A37 D1 D2 D3 D4 1 -0.00498 0.06567 0.06542 0.05966 -0.11455 D5 D6 D7 D8 D9 1 -0.11481 -0.12056 0.12198 0.15335 -0.06471 D10 D11 D12 D13 D14 1 -0.03334 -0.07363 -0.08059 -0.07757 0.12580 D15 D16 D17 D18 D19 1 0.11884 0.12186 -0.15242 -0.13702 0.05452 D20 D21 D22 D23 D24 1 0.06992 -0.00384 0.00192 -0.00264 -0.01326 D25 D26 D27 D28 D29 1 -0.00750 -0.01206 -0.00743 -0.00167 -0.00623 D30 D31 D32 D33 D34 1 0.01465 -0.01463 0.02761 -0.00168 -0.02460 D35 D36 D37 D38 D39 1 -0.18540 0.17403 0.01323 0.16586 0.15370 D40 D41 D42 D43 D44 1 -0.01940 -0.03156 0.02851 -0.00233 -0.12381 D45 D46 D47 D48 D49 1 -0.15465 0.02111 0.03227 -0.03867 -0.01160 RFO step: Lambda0=9.478733239D-04 Lambda=-3.81390863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.02257164 RMS(Int)= 0.00027138 Iteration 2 RMS(Cart)= 0.00029495 RMS(Int)= 0.00009437 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85351 0.00058 0.00000 0.00239 0.00234 2.85585 R2 2.05462 0.00086 0.00000 -0.00016 -0.00017 2.05446 R3 2.63332 0.00176 0.00000 0.00406 0.00407 2.63739 R4 4.51779 -0.00232 0.00000 -0.10218 -0.10235 4.41545 R5 4.94621 0.00010 0.00000 -0.06764 -0.06767 4.87854 R6 2.87374 0.00017 0.00000 -0.00310 -0.00305 2.87069 R7 2.05577 0.00014 0.00000 -0.00053 -0.00049 2.05528 R8 2.65775 0.00115 0.00000 -0.00453 -0.00448 2.65327 R9 3.95439 -0.00135 0.00000 0.09461 0.09454 4.04894 R10 4.56503 0.00097 0.00000 0.03988 0.03999 4.60502 R11 2.06647 -0.00012 0.00000 0.00028 0.00030 2.06677 R12 2.07656 0.00006 0.00000 -0.00071 -0.00071 2.07585 R13 2.94447 -0.00059 0.00000 0.00136 0.00127 2.94574 R14 5.35335 -0.00026 0.00000 0.01263 0.01260 5.36595 R15 5.31536 -0.00057 0.00000 0.00130 0.00139 5.31675 R16 4.78613 0.00053 0.00000 -0.01168 -0.01167 4.77446 R17 2.06663 -0.00032 0.00000 0.00038 0.00039 2.06702 R18 2.07246 0.00033 0.00000 0.00028 0.00028 2.07275 R19 5.27776 -0.00047 0.00000 0.02396 0.02411 5.30187 R20 4.76897 0.00059 0.00000 -0.00271 -0.00283 4.76615 R21 5.32770 0.00014 0.00000 0.00987 0.00985 5.33755 R22 4.69792 -0.00047 0.00000 0.09295 0.09289 4.79081 R23 5.27550 -0.00156 0.00000 -0.10840 -0.10839 5.16711 R24 2.27371 -0.00044 0.00000 -0.00078 -0.00077 2.27294 R25 2.05522 0.00002 0.00000 0.00006 0.00006 2.05529 R26 2.63804 -0.00050 0.00000 -0.00080 -0.00070 2.63735 R27 5.07560 -0.00155 0.00000 0.06738 0.06728 5.14288 R28 5.24145 0.00041 0.00000 0.03057 0.03067 5.27211 R29 2.05569 -0.00007 0.00000 -0.00001 -0.00001 2.05569 R30 5.36350 -0.00176 0.00000 -0.03811 -0.03809 5.32541 R31 5.40824 0.00029 0.00000 -0.02069 -0.02059 5.38766 R32 2.04633 -0.00108 0.00000 0.00087 0.00079 2.04712 R33 2.66011 0.00220 0.00000 -0.00102 -0.00104 2.65907 R34 2.81941 0.00035 0.00000 -0.00787 -0.00791 2.81150 R35 2.04010 -0.00005 0.00000 0.00091 0.00089 2.04099 R36 2.77480 0.00018 0.00000 0.00744 0.00746 2.78226 R37 2.63118 -0.00048 0.00000 0.00496 0.00487 2.63605 R38 2.65970 0.00153 0.00000 -0.00567 -0.00569 2.65401 R39 2.26958 0.00083 0.00000 0.00041 0.00042 2.27000 A1 2.03288 -0.00007 0.00000 -0.00225 -0.00235 2.03053 A2 2.09807 -0.00024 0.00000 -0.00789 -0.00815 2.08992 A3 2.09019 -0.00012 0.00000 -0.00048 -0.00060 2.08959 A4 2.01510 -0.00043 0.00000 0.00641 0.00614 2.02124 A5 2.04794 0.00011 0.00000 0.01028 0.00993 2.05787 A6 2.08055 -0.00046 0.00000 0.00503 0.00473 2.08529 A7 1.93183 -0.00038 0.00000 0.00218 0.00227 1.93410 A8 1.86644 0.00026 0.00000 -0.00344 -0.00339 1.86306 A9 1.96383 0.00008 0.00000 0.00107 0.00088 1.96470 A10 1.83265 0.00018 0.00000 0.00136 0.00136 1.83401 A11 1.95666 0.00003 0.00000 -0.00120 -0.00118 1.95547 A12 1.90528 -0.00015 0.00000 -0.00012 -0.00007 1.90521 A13 1.96985 -0.00025 0.00000 0.00160 0.00142 1.97127 A14 1.94184 -0.00055 0.00000 0.00142 0.00152 1.94335 A15 1.84877 0.00052 0.00000 -0.00125 -0.00119 1.84757 A16 1.94535 0.00039 0.00000 0.00076 0.00076 1.94611 A17 1.90373 0.00003 0.00000 -0.00088 -0.00085 1.90288 A18 1.84715 -0.00012 0.00000 -0.00207 -0.00208 1.84507 A19 2.09926 0.00013 0.00000 -0.00123 -0.00125 2.09802 A20 2.06249 -0.00032 0.00000 0.00242 0.00241 2.06490 A21 2.09107 0.00019 0.00000 0.00032 0.00033 2.09140 A22 2.07308 -0.00038 0.00000 -0.00092 -0.00091 2.07217 A23 2.09397 0.00031 0.00000 0.00031 0.00031 2.09428 A24 2.09151 0.00011 0.00000 -0.00005 -0.00005 2.09146 A25 2.17241 0.00007 0.00000 0.00366 0.00350 2.17591 A26 2.05004 -0.00008 0.00000 0.00494 0.00486 2.05490 A27 1.85379 -0.00009 0.00000 0.00459 0.00466 1.85846 A28 2.21058 0.00015 0.00000 -0.00619 -0.00658 2.20399 A29 1.88423 -0.00030 0.00000 -0.00432 -0.00441 1.87981 A30 2.09289 -0.00001 0.00000 -0.00666 -0.00695 2.08595 A31 1.90115 0.00027 0.00000 0.00008 0.00008 1.90124 A32 1.88893 0.00027 0.00000 -0.00070 -0.00073 1.88820 A33 2.26551 -0.00042 0.00000 0.00393 0.00394 2.26945 A34 2.12832 0.00016 0.00000 -0.00328 -0.00326 2.12506 A35 2.28727 0.00017 0.00000 -0.00359 -0.00364 2.28363 A36 2.11117 -0.00008 0.00000 0.00300 0.00295 2.11412 A37 1.88469 -0.00009 0.00000 0.00071 0.00074 1.88543 D1 -0.78754 -0.00070 0.00000 0.00387 0.00386 -0.78368 D2 1.19943 -0.00053 0.00000 0.00468 0.00474 1.20416 D3 -2.99194 -0.00050 0.00000 0.00292 0.00296 -2.98898 D4 2.72591 0.00057 0.00000 0.03443 0.03434 2.76025 D5 -1.57031 0.00074 0.00000 0.03524 0.03521 -1.53509 D6 0.52152 0.00077 0.00000 0.03348 0.03343 0.55495 D7 -0.59664 -0.00066 0.00000 -0.01671 -0.01662 -0.61327 D8 2.78187 -0.00084 0.00000 -0.01354 -0.01351 2.76835 D9 2.92897 0.00064 0.00000 0.01529 0.01533 2.94430 D10 0.02430 0.00046 0.00000 0.01846 0.01844 0.04274 D11 2.99709 0.00053 0.00000 -0.00368 -0.00372 2.99337 D12 0.79511 0.00065 0.00000 -0.00712 -0.00710 0.78801 D13 -1.20416 0.00076 0.00000 -0.00467 -0.00472 -1.20888 D14 -0.69071 -0.00101 0.00000 0.03642 0.03647 -0.65424 D15 -2.89269 -0.00089 0.00000 0.03299 0.03309 -2.85960 D16 1.39122 -0.00078 0.00000 0.03543 0.03547 1.42670 D17 -2.72061 0.00106 0.00000 -0.01257 -0.01264 -2.73325 D18 0.68367 0.00104 0.00000 -0.01903 -0.01913 0.66453 D19 -0.14629 -0.00052 0.00000 0.02961 0.02960 -0.11669 D20 -3.02520 -0.00054 0.00000 0.02315 0.02311 -3.00209 D21 0.10343 -0.00001 0.00000 -0.04252 -0.04251 0.06091 D22 2.30353 -0.00063 0.00000 -0.03873 -0.03872 2.26480 D23 -1.94640 -0.00053 0.00000 -0.04136 -0.04134 -1.98775 D24 -2.08753 0.00042 0.00000 -0.04534 -0.04531 -2.13285 D25 0.11256 -0.00020 0.00000 -0.04155 -0.04152 0.07104 D26 2.14582 -0.00010 0.00000 -0.04418 -0.04414 2.10168 D27 2.17261 0.00026 0.00000 -0.04623 -0.04624 2.12636 D28 -1.91048 -0.00035 0.00000 -0.04244 -0.04245 -1.95293 D29 0.12278 -0.00025 0.00000 -0.04507 -0.04507 0.07770 D30 -0.02991 -0.00010 0.00000 0.01113 0.01109 -0.01882 D31 2.87511 0.00011 0.00000 0.00802 0.00804 2.88315 D32 -2.91009 -0.00011 0.00000 0.00494 0.00488 -2.90521 D33 -0.00507 0.00010 0.00000 0.00183 0.00182 -0.00325 D34 0.16003 0.00005 0.00000 -0.05840 -0.05841 0.10162 D35 -2.51848 0.00046 0.00000 -0.01773 -0.01791 -2.53639 D36 2.62888 -0.00013 0.00000 -0.03792 -0.03780 2.59108 D37 -0.04964 0.00028 0.00000 0.00275 0.00270 -0.04694 D38 2.64808 -0.00048 0.00000 0.01508 0.01524 2.66332 D39 -0.52518 -0.00015 0.00000 0.01324 0.01331 -0.51187 D40 0.12393 -0.00038 0.00000 -0.00314 -0.00307 0.12086 D41 -3.04932 -0.00006 0.00000 -0.00498 -0.00500 -3.05433 D42 3.11208 0.00003 0.00000 -0.01498 -0.01492 3.09716 D43 -0.03980 -0.00002 0.00000 -0.00184 -0.00183 -0.04163 D44 0.39671 0.00035 0.00000 0.02236 0.02230 0.41901 D45 -2.75517 0.00030 0.00000 0.03550 0.03539 -2.71978 D46 -0.15095 0.00035 0.00000 0.00214 0.00207 -0.14888 D47 3.01931 0.00007 0.00000 0.00365 0.00366 3.02297 D48 -3.03067 -0.00025 0.00000 0.01110 0.01115 -3.01951 D49 0.11997 -0.00020 0.00000 -0.00042 -0.00037 0.11960 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.090010 0.001800 NO RMS Displacement 0.022595 0.001200 NO Predicted change in Energy=-3.570274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015602 0.093544 -0.027233 2 6 0 -0.019898 -0.019579 2.702586 3 6 0 1.402182 0.002527 0.566901 4 1 0 1.946888 -0.851035 0.153521 5 1 0 1.953281 0.887747 0.221413 6 6 0 1.385328 -0.013554 2.125544 7 1 0 1.983104 -0.838139 2.524499 8 1 0 1.858250 0.903448 2.497749 9 1 0 -0.090037 -0.175266 3.776703 10 1 0 -0.057511 -0.038580 -1.103867 11 8 0 0.755219 -3.218137 -0.866151 12 6 0 -1.001841 0.742224 2.049286 13 1 0 -1.881737 1.081347 2.591206 14 6 0 -0.985659 0.786785 0.654469 15 1 0 -1.854303 1.157673 0.114787 16 6 0 -0.677051 -1.959704 2.074243 17 1 0 -1.555167 -1.912005 2.706815 18 6 0 -0.705309 -2.017286 0.668585 19 1 0 -1.581730 -1.933355 0.043010 20 8 0 1.137179 -3.253199 1.374085 21 6 0 0.443595 -2.835856 2.510139 22 6 0 0.419083 -2.861751 0.232345 23 8 0 0.790363 -3.154510 3.615207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732393 0.000000 3 C 1.511253 2.565922 0.000000 4 H 2.157491 3.325252 1.093689 0.000000 5 H 2.108834 3.297407 1.098492 1.740119 0.000000 6 C 2.553834 1.519103 1.558817 2.214859 2.181886 7 H 3.354167 2.171123 2.208253 2.371290 2.878155 8 H 3.229061 2.102708 2.178952 2.929415 2.278373 9 H 3.814886 1.087605 3.544173 4.211078 4.236181 10 H 1.087171 3.806686 2.218977 2.501744 2.580258 11 O 3.495433 4.854634 3.583975 2.839538 4.413211 12 C 2.401648 1.404050 2.919580 3.850637 3.477793 13 H 3.381105 2.165846 4.005720 4.933029 4.512290 14 C 1.395645 2.403685 2.514859 3.396062 2.972390 15 H 2.156174 3.383441 3.484748 4.299473 3.818629 16 C 3.018576 2.142604 3.231972 3.435604 4.296464 17 H 3.736919 2.436872 4.121963 4.461990 5.130793 18 C 2.336553 2.932198 2.920874 2.942717 3.963241 19 H 2.581613 3.629767 3.595252 3.692530 4.526229 20 O 3.797673 3.682396 3.364748 2.813503 4.375170 21 C 3.899080 2.860643 3.570922 3.428273 4.624137 22 C 2.993986 3.791139 3.046720 2.526535 4.051249 23 O 4.941405 3.364103 4.430956 4.315879 5.404633 6 7 8 9 10 6 C 0.000000 7 H 1.093820 0.000000 8 H 1.096852 1.746261 0.000000 9 H 2.220176 2.511041 2.568107 0.000000 10 H 3.537160 4.238920 4.186788 4.882592 0.000000 11 O 4.429067 4.320718 5.433228 5.615124 3.290383 12 C 2.505113 3.410758 2.899523 2.158042 3.382867 13 H 3.476976 4.315770 3.745382 2.488910 4.270316 14 C 2.902789 3.866646 3.391034 3.387629 2.152773 15 H 3.988750 4.951331 4.418845 4.277732 2.478830 16 C 2.836114 2.921825 3.847694 2.535187 3.764960 17 H 3.548028 3.702133 4.429662 2.511479 4.502664 18 C 3.241672 3.473093 4.295156 3.664969 2.734319 19 H 4.101954 4.479434 5.089859 4.388222 2.688632 20 O 3.334902 2.805630 4.365808 4.092958 4.230993 21 C 3.000028 2.522135 3.997974 2.994609 4.597488 22 C 3.553880 3.434405 4.623849 4.476480 3.159573 23 O 3.526852 2.824508 4.342363 3.110800 5.718178 11 12 13 14 15 11 O 0.000000 12 C 5.222212 0.000000 13 H 6.114934 1.087611 0.000000 14 C 4.624105 1.395623 2.154222 0.000000 15 H 5.188406 2.154432 2.477747 1.087822 0.000000 16 C 3.504421 2.721494 3.311573 3.107121 3.865674 17 H 4.450837 2.789883 3.013332 3.438012 4.028773 18 C 2.435283 3.099866 3.831707 2.818086 3.421585 19 H 2.817547 3.394134 3.958754 2.851025 3.103853 20 O 2.272835 4.581999 5.420658 4.620147 5.476367 21 C 3.412124 3.886429 4.556119 4.313909 5.192911 22 C 1.202786 4.278895 5.138679 3.932341 4.619294 23 O 4.481947 4.566031 5.111867 5.239659 6.151595 16 17 18 19 20 16 C 0.000000 17 H 1.083287 0.000000 18 C 1.407121 2.210820 0.000000 19 H 2.223746 2.664023 1.080047 0.000000 20 O 2.335547 3.289939 2.328084 3.302456 0.000000 21 C 1.487782 2.210708 2.319776 3.317104 1.394939 22 C 2.325464 3.304948 1.472306 2.213825 1.404444 23 O 2.440375 2.805442 3.494695 4.458546 2.269944 21 22 23 21 C 0.000000 22 C 2.278073 0.000000 23 O 1.201234 3.415744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.490169 1.356236 0.123000 2 6 0 -1.331417 -1.370900 0.063834 3 6 0 -1.049044 0.772779 1.445449 4 1 0 -0.096852 1.206780 1.763457 5 1 0 -1.779037 1.103708 2.196636 6 6 0 -1.004577 -0.785293 1.426888 7 1 0 -0.050234 -1.163699 1.804355 8 1 0 -1.769356 -1.173030 2.110889 9 1 0 -1.174988 -2.442060 -0.041194 10 1 0 -1.402869 2.434845 0.018494 11 8 0 1.883207 2.266714 0.025963 12 6 0 -2.324591 -0.739345 -0.701737 13 1 0 -2.857746 -1.293535 -1.470839 14 6 0 -2.393355 0.654357 -0.676654 15 1 0 -2.977447 1.180953 -1.428246 16 6 0 0.374309 -0.707506 -1.050240 17 1 0 0.125953 -1.346411 -1.889067 18 6 0 0.393402 0.698826 -1.093327 19 1 0 0.083694 1.317061 -1.923007 20 8 0 2.058395 0.030088 0.390102 21 6 0 1.507746 -1.118519 -0.178528 22 6 0 1.478574 1.159133 -0.211168 23 8 0 1.925101 -2.214705 0.080613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086106 0.8518211 0.6542747 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3364712006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679210104 A.U. after 12 cycles Convg = 0.7062D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962609 -0.007065080 0.001994667 2 6 0.000506681 -0.007517949 -0.003846960 3 6 0.001173654 0.001869304 0.000174167 4 1 -0.000382249 -0.000208712 0.000263759 5 1 0.000077740 0.000237959 0.000319735 6 6 0.001339974 0.003229459 0.000569835 7 1 -0.000775354 0.000238186 0.000205567 8 1 0.001199426 0.000112532 -0.000148026 9 1 0.000275960 0.001161751 0.000060660 10 1 -0.000076330 0.000292531 -0.000109616 11 8 0.000471832 0.001174969 0.000356462 12 6 0.000120982 -0.000053422 0.000970371 13 1 0.000142992 0.000281457 0.000063439 14 6 -0.000720530 -0.000461227 -0.000346559 15 1 0.000140465 0.000256980 0.000095863 16 6 -0.003998410 0.003198482 0.003762930 17 1 0.000556806 -0.002008662 -0.001083144 18 6 0.000538711 0.006634877 -0.003077526 19 1 0.000022086 -0.000552472 0.000010232 20 8 0.000462736 0.000105761 0.000920290 21 6 0.001596402 0.001682055 -0.000683028 22 6 -0.001520061 -0.002337524 -0.001157843 23 8 -0.000190903 -0.000271255 0.000684725 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517949 RMS 0.001971951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003203213 RMS 0.000868758 Search for a saddle point. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 Eigenvalues --- -0.02109 0.00107 0.00802 0.01328 0.01373 Eigenvalues --- 0.01400 0.01440 0.01524 0.01548 0.01674 Eigenvalues --- 0.01761 0.02002 0.02156 0.02182 0.02207 Eigenvalues --- 0.02479 0.03253 0.03761 0.04206 0.04941 Eigenvalues --- 0.05604 0.07804 0.07954 0.08479 0.09126 Eigenvalues --- 0.09804 0.10574 0.11105 0.12070 0.13543 Eigenvalues --- 0.14459 0.15426 0.15657 0.16475 0.19269 Eigenvalues --- 0.19582 0.22363 0.23195 0.24961 0.25007 Eigenvalues --- 0.25161 0.25664 0.29379 0.30197 0.31258 Eigenvalues --- 0.32860 0.33023 0.33890 0.33953 0.33968 Eigenvalues --- 0.34106 0.34679 0.35088 0.35091 0.35220 Eigenvalues --- 0.38262 0.40396 0.41349 0.43295 0.43527 Eigenvalues --- 0.45475 0.98296 0.995761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01289 -0.00667 -0.08239 0.37047 0.13862 R6 R7 R8 R9 R10 1 -0.01875 -0.01098 -0.09342 0.44672 0.17389 R11 R12 R13 R14 R15 1 0.00039 -0.00008 0.00989 -0.05067 -0.00326 R16 R17 R18 R19 R20 1 0.02970 -0.00016 0.00157 0.03610 0.04553 R21 R22 R23 R24 R25 1 -0.02910 0.27315 0.22208 -0.00007 0.00135 R26 R27 R28 R29 R30 1 0.06852 0.18467 -0.03104 0.00045 0.14586 R31 R32 R33 R34 R35 1 -0.04939 -0.01111 -0.09159 -0.01094 -0.00677 R36 R37 R38 R39 A1 1 -0.00896 -0.01462 0.00664 0.00550 0.01308 A2 A3 A4 A5 A6 1 0.04287 0.01223 0.02161 0.05347 0.02384 A7 A8 A9 A10 A11 1 0.00201 -0.00440 0.01154 0.00080 -0.00321 A12 A13 A14 A15 A16 1 -0.00789 0.01214 -0.00247 -0.00346 -0.00057 A17 A18 A19 A20 A21 1 -0.00703 0.00019 -0.00325 0.01880 -0.01878 A22 A23 A24 A25 A26 1 0.01368 -0.00245 -0.01748 0.05562 0.05140 A27 A28 A29 A30 A31 1 0.01802 0.03998 0.00849 0.02748 -0.01368 A32 A33 A34 A35 A36 1 -0.00416 -0.00185 0.00570 0.00606 -0.00049 A37 D1 D2 D3 D4 1 -0.00550 0.06670 0.06623 0.06040 -0.11425 D5 D6 D7 D8 D9 1 -0.11472 -0.12055 0.12214 0.15366 -0.06547 D10 D11 D12 D13 D14 1 -0.03395 -0.07463 -0.08153 -0.07862 0.12612 D15 D16 D17 D18 D19 1 0.11922 0.12214 -0.15413 -0.13734 0.05398 D20 D21 D22 D23 D24 1 0.07076 -0.00304 0.00287 -0.00152 -0.01237 D25 D26 D27 D28 D29 1 -0.00646 -0.01084 -0.00659 -0.00067 -0.00506 D30 D31 D32 D33 D34 1 0.01321 -0.01615 0.02761 -0.00175 -0.02480 D35 D36 D37 D38 D39 1 -0.18687 0.17526 0.01320 0.16699 0.15640 D40 D41 D42 D43 D44 1 -0.01974 -0.03033 0.02837 -0.00189 -0.12552 D45 D46 D47 D48 D49 1 -0.15578 0.02159 0.03127 -0.03898 -0.01222 RFO step: Lambda0=8.571830930D-04 Lambda=-1.20310797D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02064318 RMS(Int)= 0.00028072 Iteration 2 RMS(Cart)= 0.00030847 RMS(Int)= 0.00015368 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85585 0.00092 0.00000 0.00294 0.00292 2.85878 R2 2.05446 0.00081 0.00000 0.00035 0.00041 2.05486 R3 2.63739 0.00137 0.00000 -0.00331 -0.00330 2.63409 R4 4.41545 -0.00198 0.00000 -0.05704 -0.05709 4.35836 R5 4.87854 0.00083 0.00000 -0.03534 -0.03530 4.84324 R6 2.87069 0.00001 0.00000 -0.00568 -0.00571 2.86498 R7 2.05528 0.00033 0.00000 -0.00110 -0.00117 2.05411 R8 2.65327 0.00155 0.00000 -0.01355 -0.01360 2.63967 R9 4.04894 -0.00135 0.00000 0.13913 0.13881 4.18775 R10 4.60502 0.00252 0.00000 0.10142 0.10142 4.70644 R11 2.06677 -0.00037 0.00000 -0.00041 -0.00036 2.06642 R12 2.07585 0.00013 0.00000 -0.00061 -0.00061 2.07524 R13 2.94574 -0.00068 0.00000 0.00066 0.00062 2.94636 R14 5.36595 -0.00066 0.00000 -0.02035 -0.02038 5.34557 R15 5.31675 -0.00088 0.00000 -0.02311 -0.02297 5.29378 R16 4.77446 0.00146 0.00000 0.01417 0.01421 4.78867 R17 2.06702 -0.00061 0.00000 -0.00060 -0.00064 2.06638 R18 2.07275 0.00056 0.00000 0.00125 0.00125 2.07400 R19 5.30187 -0.00111 0.00000 0.00643 0.00640 5.30827 R20 4.76615 0.00132 0.00000 0.03013 0.03020 4.79635 R21 5.33755 -0.00011 0.00000 -0.00471 -0.00480 5.33275 R22 4.79081 -0.00083 0.00000 0.12038 0.12051 4.91132 R23 5.16711 -0.00136 0.00000 -0.07215 -0.07226 5.09486 R24 2.27294 -0.00024 0.00000 -0.00089 -0.00088 2.27206 R25 2.05529 0.00000 0.00000 0.00023 0.00023 2.05552 R26 2.63735 -0.00011 0.00000 0.00698 0.00705 2.64439 R27 5.14288 -0.00320 0.00000 0.04493 0.04500 5.18788 R28 5.27211 0.00006 0.00000 0.01961 0.01976 5.29188 R29 2.05569 -0.00007 0.00000 -0.00009 -0.00009 2.05560 R30 5.32541 -0.00274 0.00000 -0.04889 -0.04895 5.27646 R31 5.38766 0.00033 0.00000 -0.02948 -0.02945 5.35821 R32 2.04712 -0.00239 0.00000 -0.00352 -0.00356 2.04356 R33 2.65907 0.00159 0.00000 -0.00956 -0.00952 2.64955 R34 2.81150 0.00040 0.00000 -0.00833 -0.00820 2.80330 R35 2.04099 -0.00049 0.00000 0.00038 0.00035 2.04135 R36 2.78226 0.00066 0.00000 0.00702 0.00695 2.78920 R37 2.63605 0.00014 0.00000 0.00302 0.00303 2.63909 R38 2.65401 0.00121 0.00000 -0.00275 -0.00292 2.65110 R39 2.27000 0.00069 0.00000 0.00143 0.00147 2.27147 A1 2.03053 0.00000 0.00000 -0.00174 -0.00177 2.02876 A2 2.08992 -0.00037 0.00000 -0.00486 -0.00501 2.08491 A3 2.08959 -0.00017 0.00000 -0.00109 -0.00112 2.08847 A4 2.02124 -0.00059 0.00000 0.00433 0.00404 2.02528 A5 2.05787 0.00014 0.00000 0.01204 0.01185 2.06971 A6 2.08529 -0.00055 0.00000 0.00308 0.00274 2.08803 A7 1.93410 -0.00059 0.00000 0.00102 0.00106 1.93516 A8 1.86306 0.00026 0.00000 -0.00179 -0.00180 1.86126 A9 1.96470 0.00045 0.00000 0.00183 0.00181 1.96651 A10 1.83401 0.00031 0.00000 0.00256 0.00260 1.83661 A11 1.95547 -0.00023 0.00000 -0.00287 -0.00291 1.95256 A12 1.90521 -0.00018 0.00000 -0.00070 -0.00070 1.90451 A13 1.97127 -0.00077 0.00000 -0.00156 -0.00166 1.96961 A14 1.94335 -0.00084 0.00000 -0.00425 -0.00424 1.93912 A15 1.84757 0.00114 0.00000 0.00545 0.00552 1.85309 A16 1.94611 0.00073 0.00000 0.00208 0.00209 1.94819 A17 1.90288 0.00010 0.00000 0.00065 0.00068 1.90356 A18 1.84507 -0.00027 0.00000 -0.00211 -0.00213 1.84294 A19 2.09802 0.00021 0.00000 -0.00042 -0.00044 2.09757 A20 2.06490 -0.00034 0.00000 0.00173 0.00180 2.06670 A21 2.09140 0.00008 0.00000 -0.00134 -0.00137 2.09003 A22 2.07217 -0.00071 0.00000 -0.00205 -0.00209 2.07007 A23 2.09428 0.00046 0.00000 0.00143 0.00142 2.09570 A24 2.09146 0.00023 0.00000 -0.00148 -0.00147 2.08999 A25 2.17591 0.00047 0.00000 0.01730 0.01636 2.19227 A26 2.05490 0.00009 0.00000 0.01613 0.01525 2.07015 A27 1.85846 0.00003 0.00000 0.00803 0.00755 1.86600 A28 2.20399 0.00029 0.00000 0.00043 0.00025 2.20424 A29 1.87981 -0.00025 0.00000 -0.00432 -0.00413 1.87569 A30 2.08595 -0.00016 0.00000 -0.00353 -0.00362 2.08233 A31 1.90124 0.00008 0.00000 -0.00133 -0.00141 1.89983 A32 1.88820 0.00030 0.00000 -0.00103 -0.00088 1.88731 A33 2.26945 -0.00044 0.00000 0.00274 0.00267 2.27212 A34 2.12506 0.00017 0.00000 -0.00174 -0.00181 2.12325 A35 2.28363 -0.00014 0.00000 -0.00295 -0.00296 2.28067 A36 2.11412 0.00013 0.00000 0.00287 0.00286 2.11698 A37 1.88543 0.00000 0.00000 0.00012 -0.00003 1.88541 D1 -0.78368 -0.00075 0.00000 -0.00300 -0.00306 -0.78675 D2 1.20416 -0.00054 0.00000 -0.00045 -0.00045 1.20371 D3 -2.98898 -0.00033 0.00000 -0.00141 -0.00143 -2.99041 D4 2.76025 0.00068 0.00000 0.01734 0.01726 2.77751 D5 -1.53509 0.00090 0.00000 0.01989 0.01987 -1.51522 D6 0.55495 0.00111 0.00000 0.01894 0.01890 0.57385 D7 -0.61327 -0.00100 0.00000 -0.00937 -0.00933 -0.62259 D8 2.76835 -0.00093 0.00000 0.00062 0.00066 2.76901 D9 2.94430 0.00045 0.00000 0.01185 0.01189 2.95619 D10 0.04274 0.00052 0.00000 0.02184 0.02188 0.06461 D11 2.99337 0.00045 0.00000 -0.01223 -0.01234 2.98103 D12 0.78801 0.00077 0.00000 -0.01033 -0.01040 0.77761 D13 -1.20888 0.00086 0.00000 -0.00880 -0.00888 -1.21776 D14 -0.65424 -0.00170 0.00000 0.02675 0.02681 -0.62743 D15 -2.85960 -0.00138 0.00000 0.02865 0.02875 -2.83085 D16 1.42670 -0.00128 0.00000 0.03018 0.03026 1.45696 D17 -2.73325 0.00152 0.00000 -0.01774 -0.01782 -2.75108 D18 0.66453 0.00173 0.00000 -0.01742 -0.01756 0.64697 D19 -0.11669 -0.00070 0.00000 0.02321 0.02328 -0.09341 D20 -3.00209 -0.00050 0.00000 0.02353 0.02354 -2.97855 D21 0.06091 0.00028 0.00000 -0.02792 -0.02784 0.03308 D22 2.26480 -0.00088 0.00000 -0.03320 -0.03317 2.23163 D23 -1.98775 -0.00073 0.00000 -0.03418 -0.03415 -2.02189 D24 -2.13285 0.00090 0.00000 -0.02844 -0.02836 -2.16121 D25 0.07104 -0.00026 0.00000 -0.03373 -0.03370 0.03735 D26 2.10168 -0.00011 0.00000 -0.03470 -0.03467 2.06701 D27 2.12636 0.00076 0.00000 -0.02947 -0.02943 2.09694 D28 -1.95293 -0.00040 0.00000 -0.03476 -0.03476 -1.98769 D29 0.07770 -0.00024 0.00000 -0.03573 -0.03573 0.04197 D30 -0.01882 -0.00003 0.00000 0.01156 0.01160 -0.00722 D31 2.88315 -0.00007 0.00000 0.00199 0.00206 2.88520 D32 -2.90521 0.00016 0.00000 0.01174 0.01172 -2.89349 D33 -0.00325 0.00012 0.00000 0.00218 0.00218 -0.00107 D34 0.10162 -0.00007 0.00000 -0.05727 -0.05745 0.04417 D35 -2.53639 0.00026 0.00000 -0.04075 -0.04105 -2.57744 D36 2.59108 0.00081 0.00000 0.00892 0.00910 2.60018 D37 -0.04694 0.00114 0.00000 0.02544 0.02550 -0.02143 D38 2.66332 -0.00036 0.00000 0.03996 0.04010 2.70342 D39 -0.51187 0.00083 0.00000 0.03905 0.03920 -0.47266 D40 0.12086 -0.00134 0.00000 -0.02161 -0.02170 0.09916 D41 -3.05433 -0.00015 0.00000 -0.02252 -0.02260 -3.07692 D42 3.09716 0.00007 0.00000 -0.00128 -0.00127 3.09588 D43 -0.04163 -0.00052 0.00000 -0.02123 -0.02123 -0.06285 D44 0.41901 0.00022 0.00000 0.01254 0.01244 0.43145 D45 -2.71978 -0.00038 0.00000 -0.00741 -0.00751 -2.72729 D46 -0.14888 0.00102 0.00000 0.00893 0.00886 -0.14002 D47 3.02297 -0.00004 0.00000 0.00964 0.00957 3.03253 D48 -3.01951 -0.00087 0.00000 -0.01055 -0.01061 -3.03013 D49 0.11960 -0.00034 0.00000 0.00707 0.00708 0.12668 Item Value Threshold Converged? Maximum Force 0.003203 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.076089 0.001800 NO RMS Displacement 0.020699 0.001200 NO Predicted change in Energy=-1.847520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015207 0.064205 -0.017052 2 6 0 -0.001604 0.011519 2.713801 3 6 0 1.406673 0.001575 0.573251 4 1 0 1.964605 -0.846488 0.166747 5 1 0 1.939283 0.894007 0.218472 6 6 0 1.398489 -0.002163 2.132369 7 1 0 1.984493 -0.832255 2.536413 8 1 0 1.889319 0.909784 2.495649 9 1 0 -0.074281 -0.146476 3.786785 10 1 0 -0.057453 -0.076814 -1.092804 11 8 0 0.762509 -3.184387 -0.877790 12 6 0 -0.991826 0.743948 2.054853 13 1 0 -1.874355 1.079598 2.594892 14 6 0 -0.983850 0.765813 0.655695 15 1 0 -1.860653 1.117408 0.116385 16 6 0 -0.705934 -1.986421 2.063356 17 1 0 -1.577027 -1.917383 2.700432 18 6 0 -0.719842 -2.013855 0.661611 19 1 0 -1.591679 -1.931896 0.029087 20 8 0 1.133350 -3.238814 1.363974 21 6 0 0.428184 -2.836910 2.500438 22 6 0 0.414556 -2.850373 0.223546 23 8 0 0.781665 -3.150284 3.605734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731413 0.000000 3 C 1.512799 2.562284 0.000000 4 H 2.159467 3.330111 1.093501 0.000000 5 H 2.108581 3.282148 1.098169 1.741447 0.000000 6 C 2.556929 1.516084 1.559144 2.212926 2.181417 7 H 3.346926 2.165180 2.209786 2.369792 2.890480 8 H 3.246685 2.104771 2.180230 2.917866 2.277779 9 H 3.810718 1.086986 3.541461 4.213283 4.227281 10 H 1.087386 3.808040 2.219358 2.503514 2.578545 11 O 3.442772 4.867978 3.559610 2.828756 4.384049 12 C 2.401865 1.396855 2.915314 3.851612 3.462110 13 H 3.379899 2.159196 4.001789 4.933894 4.497294 14 C 1.393899 2.401992 2.511067 3.395875 2.958429 15 H 2.155433 3.380181 3.482704 4.300235 3.807866 16 C 3.008855 2.216060 3.261234 3.468191 4.324076 17 H 3.721105 2.490542 4.136395 4.484365 5.140863 18 C 2.306343 2.971446 2.931183 2.968820 3.965221 19 H 2.562934 3.675988 3.608953 3.720781 4.526509 20 O 3.750655 3.697948 3.346650 2.801349 4.363703 21 C 3.863260 2.888562 3.567701 3.430523 4.627152 22 C 2.951632 3.816410 3.039769 2.534054 4.042919 23 O 4.903568 3.377285 4.418236 4.305050 5.400918 6 7 8 9 10 6 C 0.000000 7 H 1.093483 0.000000 8 H 1.097513 1.745114 0.000000 9 H 2.219678 2.504452 2.576518 0.000000 10 H 3.539362 4.232192 4.200035 4.880116 0.000000 11 O 4.426294 4.322332 5.423286 5.629155 3.221114 12 C 2.505253 3.402175 2.919383 2.152750 3.384442 13 H 3.477879 4.306891 3.768809 2.482767 4.270542 14 C 2.906182 3.860309 3.414858 3.385751 2.150693 15 H 3.992447 4.943973 4.445930 4.273214 2.477870 16 C 2.893205 2.965515 3.912827 2.598959 3.745460 17 H 3.583916 3.726772 4.477763 2.564083 4.481678 18 C 3.270682 3.496354 4.326556 3.697374 2.696082 19 H 4.133856 4.503876 5.126053 4.428377 2.655902 20 O 3.337160 2.809018 4.366124 4.109859 4.177560 21 C 3.018735 2.538117 4.021524 3.024169 4.556903 22 C 3.567075 3.447732 4.634237 4.499633 3.106155 23 O 3.530147 2.821968 4.352395 3.128624 5.676847 11 12 13 14 15 11 O 0.000000 12 C 5.206717 0.000000 13 H 6.098700 1.087732 0.000000 14 C 4.583167 1.399351 2.156837 0.000000 15 H 5.135641 2.156847 2.478833 1.087777 0.000000 16 C 3.498827 2.745309 3.323885 3.103794 3.841591 17 H 4.458969 2.800342 3.013542 3.425251 3.995960 18 C 2.436650 3.101706 3.826217 2.792184 3.376912 19 H 2.816622 3.409354 3.966404 2.835441 3.062389 20 O 2.272882 4.566845 5.404639 4.584891 5.431132 21 C 3.412468 3.877824 4.544188 4.286785 5.153554 22 C 1.202322 4.272088 5.129042 3.901165 4.575079 23 O 4.483694 4.551433 5.095895 5.211102 6.113149 16 17 18 19 20 16 C 0.000000 17 H 1.081404 0.000000 18 C 1.402083 2.213790 0.000000 19 H 2.219407 2.671425 1.080233 0.000000 20 O 2.332507 3.298248 2.329840 3.303897 0.000000 21 C 1.483441 2.215039 2.318764 3.317601 1.396544 22 C 2.320951 3.312377 1.475981 2.215038 1.402899 23 O 2.438536 2.811236 3.494832 4.462021 2.270904 21 22 23 21 C 0.000000 22 C 2.276973 0.000000 23 O 1.202011 3.415247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.440741 1.364053 0.111556 2 6 0 -1.372764 -1.366337 0.080394 3 6 0 -1.040402 0.775739 1.446538 4 1 0 -0.086085 1.189289 1.784177 5 1 0 -1.781022 1.124283 2.178639 6 6 0 -1.026816 -0.783313 1.436460 7 1 0 -0.076982 -1.180394 1.805033 8 1 0 -1.790945 -1.153000 2.132143 9 1 0 -1.228713 -2.438164 -0.029036 10 1 0 -1.329600 2.440769 0.007931 11 8 0 1.885529 2.250308 0.055351 12 6 0 -2.327089 -0.714049 -0.703817 13 1 0 -2.861219 -1.257577 -1.479990 14 6 0 -2.357093 0.684909 -0.689705 15 1 0 -2.913577 1.220583 -1.455627 16 6 0 0.391771 -0.701452 -1.083766 17 1 0 0.119897 -1.339971 -1.913112 18 6 0 0.404325 0.700446 -1.102762 19 1 0 0.110019 1.331390 -1.928714 20 8 0 2.044794 0.009423 0.400403 21 6 0 1.493630 -1.130826 -0.188144 22 6 0 1.485997 1.146087 -0.202811 23 8 0 1.891342 -2.233323 0.078608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016599 0.8560528 0.6584512 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4674903678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827049. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679333320 A.U. after 13 cycles Convg = 0.4723D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541182 -0.003599270 0.000745694 2 6 0.000296099 -0.004005105 -0.001665247 3 6 0.000637510 0.000886683 0.000299287 4 1 -0.000237241 -0.000276997 0.000117965 5 1 -0.000071565 0.000111916 0.000065520 6 6 0.000743249 0.001369896 -0.000040275 7 1 -0.000346425 -0.000064635 0.000096597 8 1 0.000496857 -0.000047068 0.000012259 9 1 0.000180094 0.000681744 0.000383202 10 1 0.000023226 0.000184723 -0.000015271 11 8 0.000026503 0.000346053 0.000162140 12 6 -0.000551277 0.000462641 0.000013043 13 1 0.000066190 0.000164698 -0.000038456 14 6 -0.000545134 -0.000104147 0.000016513 15 1 0.000089583 0.000179794 0.000072194 16 6 -0.001466010 0.001413983 0.002284405 17 1 0.000192941 -0.001073338 -0.000474840 18 6 0.000205238 0.003297407 -0.002051444 19 1 0.000058017 -0.000230750 0.000038565 20 8 -0.000008112 -0.000418879 -0.000033241 21 6 0.000971189 0.001577675 0.000448411 22 6 0.000028355 -0.000515502 -0.000504315 23 8 -0.000248103 -0.000341523 0.000067296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004005105 RMS 0.001001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001308391 RMS 0.000414658 Search for a saddle point. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 5 6 7 8 9 10 Eigenvalues --- -0.01770 0.00128 0.00817 0.01337 0.01342 Eigenvalues --- 0.01379 0.01425 0.01486 0.01550 0.01576 Eigenvalues --- 0.01754 0.01997 0.02106 0.02185 0.02198 Eigenvalues --- 0.02560 0.03252 0.03804 0.04201 0.04947 Eigenvalues --- 0.05601 0.07854 0.08010 0.08523 0.09139 Eigenvalues --- 0.09807 0.10599 0.11519 0.11995 0.13722 Eigenvalues --- 0.14394 0.15409 0.15638 0.16546 0.19368 Eigenvalues --- 0.19584 0.22373 0.23224 0.24933 0.24981 Eigenvalues --- 0.25205 0.25674 0.29385 0.30269 0.31289 Eigenvalues --- 0.32915 0.32992 0.33921 0.33955 0.33987 Eigenvalues --- 0.34096 0.34688 0.35089 0.35091 0.35248 Eigenvalues --- 0.38248 0.40449 0.41372 0.43284 0.43568 Eigenvalues --- 0.45479 0.98635 0.998381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00952 -0.00714 -0.08580 0.37383 0.11984 R6 R7 R8 R9 R10 1 -0.01433 -0.00550 -0.09040 0.42551 0.15886 R11 R12 R13 R14 R15 1 0.00110 -0.00083 0.00898 -0.05706 -0.01161 R16 R17 R18 R19 R20 1 -0.00509 0.00119 0.00031 0.02000 0.01263 R21 R22 R23 R24 R25 1 -0.04534 0.27325 0.23364 0.00096 0.00073 R26 R27 R28 R29 R30 1 0.07604 0.17528 -0.03957 0.00062 0.13803 R31 R32 R33 R34 R35 1 -0.07127 -0.01377 -0.09483 -0.01396 -0.00787 R36 R37 R38 R39 A1 1 -0.00552 0.00104 -0.00436 0.00176 0.01146 A2 A3 A4 A5 A6 1 0.04562 0.01980 0.01426 0.05364 0.01896 A7 A8 A9 A10 A11 1 0.00491 -0.01079 0.01586 -0.00114 -0.00468 A12 A13 A14 A15 A16 1 -0.00600 0.01040 0.00193 -0.00648 -0.00068 A17 A18 A19 A20 A21 1 -0.00439 -0.00216 0.00191 0.01742 -0.02211 A22 A23 A24 A25 A26 1 0.01589 0.00217 -0.02193 0.05294 0.04382 A27 A28 A29 A30 A31 1 0.01836 0.04282 0.01114 0.02691 -0.01280 A32 A33 A34 A35 A36 1 -0.00596 0.00482 0.00152 0.00049 0.00438 A37 D1 D2 D3 D4 1 -0.00488 0.07240 0.06755 0.06237 -0.12174 D5 D6 D7 D8 D9 1 -0.12659 -0.13177 0.13585 0.15634 -0.06325 D10 D11 D12 D13 D14 1 -0.04276 -0.06521 -0.07404 -0.06884 0.12851 D15 D16 D17 D18 D19 1 0.11968 0.12487 -0.15397 -0.13867 0.04603 D20 D21 D22 D23 D24 1 0.06133 0.00139 0.01171 0.00598 -0.01406 D25 D26 D27 D28 D29 1 -0.00374 -0.00947 -0.00624 0.00408 -0.00165 D30 D31 D32 D33 D34 1 0.00620 -0.01071 0.01783 0.00093 -0.02324 D35 D36 D37 D38 D39 1 -0.18932 0.18477 0.01869 0.15865 0.17163 D40 D41 D42 D43 D44 1 -0.03657 -0.02359 0.00515 0.00486 -0.15327 D45 D46 D47 D48 D49 1 -0.15356 0.04222 0.03047 -0.03035 -0.03006 RFO step: Lambda0=3.272369032D-04 Lambda=-3.21980457D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.01884295 RMS(Int)= 0.00024740 Iteration 2 RMS(Cart)= 0.00026180 RMS(Int)= 0.00013028 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85878 0.00056 0.00000 0.00325 0.00322 2.86199 R2 2.05486 0.00033 0.00000 0.00001 0.00003 2.05489 R3 2.63409 0.00092 0.00000 -0.00282 -0.00281 2.63128 R4 4.35836 -0.00111 0.00000 -0.05637 -0.05642 4.30193 R5 4.84324 0.00020 0.00000 -0.04363 -0.04368 4.79956 R6 2.86498 0.00022 0.00000 -0.00401 -0.00401 2.86098 R7 2.05411 0.00047 0.00000 0.00024 0.00020 2.05431 R8 2.63967 0.00131 0.00000 -0.01046 -0.01049 2.62918 R9 4.18775 -0.00092 0.00000 0.13177 0.13142 4.31917 R10 4.70644 0.00096 0.00000 0.08837 0.08850 4.79494 R11 2.06642 -0.00010 0.00000 0.00013 0.00017 2.06658 R12 2.07524 0.00003 0.00000 -0.00070 -0.00070 2.07454 R13 2.94636 -0.00035 0.00000 0.00022 0.00017 2.94653 R14 5.34557 -0.00023 0.00000 -0.01398 -0.01397 5.33161 R15 5.29378 -0.00039 0.00000 -0.01376 -0.01367 5.28011 R16 4.78867 0.00038 0.00000 -0.00535 -0.00535 4.78332 R17 2.06638 -0.00015 0.00000 -0.00001 -0.00003 2.06636 R18 2.07400 0.00019 0.00000 0.00087 0.00087 2.07486 R19 5.30827 -0.00046 0.00000 0.00860 0.00868 5.31695 R20 4.79635 0.00034 0.00000 -0.00144 -0.00142 4.79493 R21 5.33275 0.00003 0.00000 0.00139 0.00131 5.33405 R22 4.91132 -0.00038 0.00000 0.12943 0.12950 5.04082 R23 5.09486 -0.00064 0.00000 -0.06777 -0.06781 5.02705 R24 2.27206 -0.00013 0.00000 -0.00082 -0.00082 2.27124 R25 2.05552 -0.00002 0.00000 0.00006 0.00006 2.05558 R26 2.64439 -0.00013 0.00000 0.00648 0.00655 2.65094 R27 5.18788 -0.00124 0.00000 0.05926 0.05924 5.24712 R28 5.29188 0.00024 0.00000 0.03267 0.03280 5.32468 R29 2.05560 -0.00005 0.00000 -0.00016 -0.00016 2.05543 R30 5.27646 -0.00120 0.00000 -0.04330 -0.04328 5.23318 R31 5.35821 0.00012 0.00000 -0.03607 -0.03601 5.32220 R32 2.04356 -0.00100 0.00000 -0.00325 -0.00334 2.04022 R33 2.64955 0.00127 0.00000 -0.00749 -0.00747 2.64208 R34 2.80330 0.00011 0.00000 -0.00832 -0.00824 2.79505 R35 2.04135 -0.00020 0.00000 0.00021 0.00022 2.04157 R36 2.78920 0.00037 0.00000 0.00713 0.00707 2.79627 R37 2.63909 0.00048 0.00000 0.00515 0.00511 2.64420 R38 2.65110 0.00043 0.00000 -0.00415 -0.00426 2.64684 R39 2.27147 0.00006 0.00000 0.00079 0.00083 2.27230 A1 2.02876 -0.00007 0.00000 -0.00186 -0.00185 2.02691 A2 2.08491 -0.00015 0.00000 -0.00423 -0.00433 2.08058 A3 2.08847 -0.00005 0.00000 0.00049 0.00048 2.08895 A4 2.02528 -0.00028 0.00000 0.00237 0.00219 2.02747 A5 2.06971 0.00007 0.00000 0.01247 0.01222 2.08193 A6 2.08803 -0.00021 0.00000 0.00108 0.00085 2.08888 A7 1.93516 -0.00026 0.00000 0.00135 0.00140 1.93656 A8 1.86126 0.00000 0.00000 -0.00431 -0.00429 1.85697 A9 1.96651 0.00028 0.00000 0.00322 0.00312 1.96963 A10 1.83661 0.00014 0.00000 0.00293 0.00295 1.83956 A11 1.95256 -0.00012 0.00000 -0.00345 -0.00345 1.94911 A12 1.90451 -0.00004 0.00000 0.00016 0.00019 1.90470 A13 1.96961 -0.00034 0.00000 -0.00079 -0.00092 1.96869 A14 1.93912 -0.00033 0.00000 -0.00263 -0.00257 1.93655 A15 1.85309 0.00043 0.00000 0.00411 0.00417 1.85726 A16 1.94819 0.00035 0.00000 0.00161 0.00160 1.94980 A17 1.90356 0.00006 0.00000 0.00143 0.00147 1.90503 A18 1.84294 -0.00015 0.00000 -0.00371 -0.00371 1.83924 A19 2.09757 0.00018 0.00000 0.00006 0.00007 2.09764 A20 2.06670 -0.00018 0.00000 0.00316 0.00312 2.06982 A21 2.09003 0.00001 0.00000 -0.00210 -0.00207 2.08796 A22 2.07007 -0.00030 0.00000 -0.00108 -0.00108 2.06900 A23 2.09570 0.00024 0.00000 0.00193 0.00193 2.09763 A24 2.08999 0.00007 0.00000 -0.00192 -0.00192 2.08807 A25 2.19227 0.00014 0.00000 0.01347 0.01268 2.20495 A26 2.07015 0.00003 0.00000 0.01289 0.01216 2.08231 A27 1.86600 0.00002 0.00000 0.00743 0.00707 1.87307 A28 2.20424 0.00012 0.00000 -0.00018 -0.00034 2.20390 A29 1.87569 -0.00016 0.00000 -0.00391 -0.00382 1.87187 A30 2.08233 -0.00007 0.00000 -0.00453 -0.00458 2.07775 A31 1.89983 0.00019 0.00000 -0.00002 -0.00011 1.89971 A32 1.88731 0.00003 0.00000 -0.00101 -0.00101 1.88630 A33 2.27212 -0.00004 0.00000 0.00396 0.00383 2.27595 A34 2.12325 0.00004 0.00000 -0.00223 -0.00235 2.12089 A35 2.28067 -0.00012 0.00000 -0.00370 -0.00365 2.27702 A36 2.11698 0.00011 0.00000 0.00337 0.00341 2.12039 A37 1.88541 0.00001 0.00000 0.00036 0.00027 1.88568 D1 -0.78675 -0.00033 0.00000 0.00178 0.00175 -0.78499 D2 1.20371 -0.00029 0.00000 0.00354 0.00356 1.20727 D3 -2.99041 -0.00017 0.00000 0.00280 0.00280 -2.98760 D4 2.77751 0.00034 0.00000 0.01544 0.01539 2.79290 D5 -1.51522 0.00037 0.00000 0.01720 0.01720 -1.49802 D6 0.57385 0.00049 0.00000 0.01646 0.01644 0.59029 D7 -0.62259 -0.00041 0.00000 -0.00383 -0.00377 -0.62636 D8 2.76901 -0.00044 0.00000 0.00123 0.00124 2.77025 D9 2.95619 0.00028 0.00000 0.01092 0.01098 2.96717 D10 0.06461 0.00025 0.00000 0.01598 0.01598 0.08060 D11 2.98103 0.00032 0.00000 0.00057 0.00048 2.98151 D12 0.77761 0.00039 0.00000 0.00114 0.00112 0.77873 D13 -1.21776 0.00048 0.00000 0.00453 0.00445 -1.21331 D14 -0.62743 -0.00065 0.00000 0.03538 0.03544 -0.59199 D15 -2.83085 -0.00058 0.00000 0.03596 0.03608 -2.79477 D16 1.45696 -0.00049 0.00000 0.03935 0.03942 1.49638 D17 -2.75108 0.00067 0.00000 -0.01915 -0.01924 -2.77032 D18 0.64697 0.00065 0.00000 -0.02374 -0.02388 0.62310 D19 -0.09341 -0.00035 0.00000 0.01745 0.01747 -0.07594 D20 -2.97855 -0.00037 0.00000 0.01286 0.01284 -2.96571 D21 0.03308 0.00010 0.00000 -0.03148 -0.03144 0.00164 D22 2.23163 -0.00033 0.00000 -0.03433 -0.03433 2.19730 D23 -2.02189 -0.00027 0.00000 -0.03705 -0.03704 -2.05893 D24 -2.16121 0.00032 0.00000 -0.03308 -0.03302 -2.19423 D25 0.03735 -0.00011 0.00000 -0.03594 -0.03592 0.00143 D26 2.06701 -0.00005 0.00000 -0.03866 -0.03862 2.02839 D27 2.09694 0.00025 0.00000 -0.03477 -0.03474 2.06219 D28 -1.98769 -0.00019 0.00000 -0.03762 -0.03764 -2.02533 D29 0.04197 -0.00013 0.00000 -0.04034 -0.04034 0.00163 D30 -0.00722 0.00003 0.00000 0.01049 0.01045 0.00324 D31 2.88520 0.00009 0.00000 0.00602 0.00604 2.89124 D32 -2.89349 -0.00001 0.00000 0.00560 0.00553 -2.88796 D33 -0.00107 0.00004 0.00000 0.00112 0.00112 0.00004 D34 0.04417 -0.00007 0.00000 -0.05591 -0.05608 -0.01191 D35 -2.57744 0.00019 0.00000 -0.03729 -0.03755 -2.61499 D36 2.60018 0.00025 0.00000 0.00541 0.00556 2.60574 D37 -0.02143 0.00051 0.00000 0.02402 0.02409 0.00265 D38 2.70342 -0.00040 0.00000 0.02752 0.02770 2.73112 D39 -0.47266 0.00046 0.00000 0.05190 0.05209 -0.42057 D40 0.09916 -0.00074 0.00000 -0.02912 -0.02917 0.06999 D41 -3.07692 0.00012 0.00000 -0.00474 -0.00478 -3.08170 D42 3.09588 -0.00015 0.00000 -0.01373 -0.01367 3.08221 D43 -0.06285 -0.00012 0.00000 -0.01150 -0.01149 -0.07434 D44 0.43145 0.00001 0.00000 0.00184 0.00180 0.43325 D45 -2.72729 0.00005 0.00000 0.00406 0.00398 -2.72330 D46 -0.14002 0.00065 0.00000 0.02229 0.02221 -0.11781 D47 3.03253 -0.00012 0.00000 0.00026 0.00028 3.03281 D48 -3.03013 -0.00031 0.00000 -0.00540 -0.00539 -3.03552 D49 0.12668 -0.00034 0.00000 -0.00730 -0.00725 0.11942 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.084641 0.001800 NO RMS Displacement 0.018847 0.001200 NO Predicted change in Energy=-7.418797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012483 0.039848 -0.009385 2 6 0 0.009542 0.047772 2.724614 3 6 0 1.406857 -0.000675 0.580355 4 1 0 1.976438 -0.844096 0.180164 5 1 0 1.922915 0.897857 0.217748 6 6 0 1.405251 0.005148 2.139579 7 1 0 1.974982 -0.834121 2.547879 8 1 0 1.919122 0.907246 2.496923 9 1 0 -0.064739 -0.101686 3.798820 10 1 0 -0.057701 -0.111788 -1.083873 11 8 0 0.764838 -3.155968 -0.890994 12 6 0 -0.987324 0.751615 2.056346 13 1 0 -1.871485 1.089464 2.592400 14 6 0 -0.985279 0.749659 0.653530 15 1 0 -1.867739 1.086000 0.113895 16 6 0 -0.721575 -2.012293 2.057089 17 1 0 -1.585008 -1.925812 2.699446 18 6 0 -0.725402 -2.007396 0.658972 19 1 0 -1.594574 -1.926631 0.022439 20 8 0 1.131110 -3.236329 1.350516 21 6 0 0.423773 -2.841304 2.491363 22 6 0 0.416265 -2.837031 0.214134 23 8 0 0.777078 -3.166141 3.593880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734013 0.000000 3 C 1.514502 2.559821 0.000000 4 H 2.162037 3.337415 1.093589 0.000000 5 H 2.106541 3.266194 1.097797 1.743180 0.000000 6 C 2.561065 1.513964 1.559236 2.210606 2.181363 7 H 3.339884 2.161464 2.211006 2.367737 2.903786 8 H 3.266379 2.106427 2.181735 2.904799 2.279198 9 H 3.811617 1.087094 3.540383 4.220456 4.215914 10 H 1.087402 3.812421 2.219670 2.504353 2.576128 11 O 3.399487 4.889483 3.540188 2.821365 4.359351 12 C 2.402805 1.391301 2.911459 3.853601 3.445478 13 H 3.379395 2.154266 3.998031 4.935995 4.480307 14 C 1.392414 2.402437 2.508121 3.396454 2.944395 15 H 2.155196 3.379047 3.481585 4.302019 3.796741 16 C 3.003405 2.285605 3.279874 3.488095 4.341137 17 H 3.708580 2.537372 4.141009 4.494529 5.141737 18 C 2.276486 3.005119 2.929103 2.980347 3.955851 19 H 2.539820 3.711227 3.609594 3.734821 4.515374 20 O 3.719408 3.732476 3.337461 2.794116 4.359083 21 C 3.837178 2.927926 3.561963 3.426551 4.625806 22 C 2.913663 3.845780 3.026600 2.531222 4.027330 23 O 4.883287 3.416719 4.415669 4.299281 5.406227 6 7 8 9 10 6 C 0.000000 7 H 1.093469 0.000000 8 H 1.097971 1.743008 0.000000 9 H 2.219316 2.502354 2.578484 0.000000 10 H 3.541828 4.224120 4.215253 4.882708 0.000000 11 O 4.425737 4.322183 5.414800 5.657843 3.159241 12 C 2.507699 3.395795 2.943766 2.148372 3.386833 13 H 3.481060 4.300868 3.796185 2.477623 4.271744 14 C 2.911575 3.854875 3.443614 3.386005 2.149665 15 H 3.998012 4.937373 4.477845 4.270841 2.479029 16 C 2.932619 2.983350 3.961116 2.667486 3.730723 17 H 3.603291 3.726699 4.510672 2.616731 4.465070 18 C 3.283628 3.498088 4.343583 3.731870 2.660200 19 H 4.148855 4.507011 5.147814 4.464512 2.622891 20 O 3.347379 2.813610 4.370861 4.153340 4.135490 21 C 3.031392 2.537366 4.035805 3.074670 4.523758 22 C 3.572592 3.447842 4.635657 4.534694 3.055555 23 O 3.544949 2.822659 4.370361 3.184579 5.648655 11 12 13 14 15 11 O 0.000000 12 C 5.198662 0.000000 13 H 6.091627 1.087766 0.000000 14 C 4.549987 1.402819 2.158714 0.000000 15 H 5.092599 2.158717 2.478510 1.087689 0.000000 16 C 3.494082 2.776655 3.351082 3.109324 3.832639 17 H 4.463890 2.817698 3.030746 3.421051 3.979450 18 C 2.437709 3.103772 3.826511 2.769281 3.342326 19 H 2.812908 3.417387 3.972179 2.816388 3.026372 20 O 2.272659 4.570521 5.410206 4.566507 5.404152 21 C 3.414041 3.884521 4.552949 4.272946 5.130994 22 C 1.201886 4.271088 5.129065 3.875788 4.540584 23 O 4.484902 4.563545 5.111557 5.204330 6.098037 16 17 18 19 20 16 C 0.000000 17 H 1.079638 0.000000 18 C 1.398131 2.215651 0.000000 19 H 2.215686 2.677024 1.080350 0.000000 20 O 2.330225 3.303689 2.331340 3.302794 0.000000 21 C 1.479078 2.217346 2.318116 3.317520 1.399251 22 C 2.317618 3.318462 1.479723 2.215637 1.400645 23 O 2.437017 2.813872 3.494828 4.462769 2.272212 21 22 23 21 C 0.000000 22 C 2.277246 0.000000 23 O 1.202450 3.414848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.403488 -1.367516 0.103046 2 6 0 1.417701 1.366444 0.093628 3 6 0 1.033023 -0.772833 1.445738 4 1 0 0.077296 -1.169902 1.799091 5 1 0 1.781873 -1.134822 2.162219 6 6 0 1.042377 0.786367 1.440747 7 1 0 0.092367 1.197778 1.792736 8 1 0 1.796744 1.144312 2.153730 9 1 0 1.292542 2.440580 -0.017457 10 1 0 1.270667 -2.442041 0.002061 11 8 0 -1.881413 -2.242230 0.074656 12 6 0 2.337449 0.693747 -0.704659 13 1 0 2.877449 1.226245 -1.484454 14 6 0 2.332076 -0.709050 -0.698804 15 1 0 2.867920 -1.252224 -1.473982 16 6 0 -0.410131 0.699096 -1.105400 17 1 0 -0.118967 1.338304 -1.925312 18 6 0 -0.407437 -0.699031 -1.103629 19 1 0 -0.123176 -1.338716 -1.926523 20 8 0 -2.041995 0.000656 0.404285 21 6 0 -1.487328 1.138488 -0.192025 22 6 0 -1.486233 -1.138757 -0.191259 23 8 0 -1.884670 2.242669 0.070257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1979591 0.8565115 0.6594159 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1979378447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679296384 A.U. after 16 cycles Convg = 0.4518D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025421 -0.001154126 0.000412783 2 6 0.000386141 -0.001452200 -0.000048664 3 6 0.000400063 0.000431623 0.000260781 4 1 -0.000202795 -0.000058179 -0.000031054 5 1 0.000109263 0.000032606 -0.000019185 6 6 0.000345177 0.000552728 -0.000342733 7 1 -0.000203564 -0.000199420 0.000014611 8 1 0.000078980 0.000005198 -0.000045475 9 1 0.000065528 0.000231246 0.000268301 10 1 0.000047400 0.000217229 -0.000048945 11 8 0.000205323 0.000250107 -0.000167550 12 6 -0.000577311 0.000581590 -0.000524302 13 1 0.000039046 0.000010104 -0.000013390 14 6 -0.000234175 0.000146970 0.000320608 15 1 0.000027225 0.000040935 -0.000027371 16 6 0.000098587 0.001341222 0.000688840 17 1 -0.000291631 -0.000525826 0.000144834 18 6 -0.000067014 0.000369096 -0.001228081 19 1 0.000024310 -0.000094082 0.000103682 20 8 0.000587151 0.000475319 -0.000494400 21 6 -0.000769908 -0.000936824 0.000651238 22 6 -0.000274741 -0.000800262 0.000450599 23 8 0.000232366 0.000534949 -0.000325129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452200 RMS 0.000461921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000910853 RMS 0.000188138 Search for a saddle point. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 Eigenvalues --- -0.01710 0.00148 0.00817 0.01307 0.01329 Eigenvalues --- 0.01360 0.01426 0.01474 0.01547 0.01582 Eigenvalues --- 0.01744 0.01979 0.02091 0.02180 0.02196 Eigenvalues --- 0.02617 0.03255 0.03843 0.04263 0.04971 Eigenvalues --- 0.05603 0.07885 0.08044 0.08563 0.09159 Eigenvalues --- 0.09833 0.10626 0.11846 0.11976 0.13845 Eigenvalues --- 0.14424 0.15413 0.15637 0.16612 0.19433 Eigenvalues --- 0.19605 0.22376 0.23237 0.24931 0.24959 Eigenvalues --- 0.25232 0.25733 0.29392 0.30319 0.31313 Eigenvalues --- 0.32944 0.32972 0.33929 0.33955 0.34004 Eigenvalues --- 0.34090 0.34703 0.35089 0.35091 0.35302 Eigenvalues --- 0.38258 0.40504 0.41404 0.43280 0.43590 Eigenvalues --- 0.45490 0.98671 0.998541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01257 -0.00808 -0.08887 0.39485 0.14484 R6 R7 R8 R9 R10 1 -0.01118 -0.00332 -0.08374 0.40896 0.15751 R11 R12 R13 R14 R15 1 0.00052 0.00107 0.00576 -0.05506 -0.01324 R16 R17 R18 R19 R20 1 0.00579 0.00131 0.00042 0.00279 0.01841 R21 R22 R23 R24 R25 1 -0.06537 0.26592 0.24814 0.00230 0.00028 R26 R27 R28 R29 R30 1 0.07390 0.15439 -0.04969 0.00096 0.14748 R31 R32 R33 R34 R35 1 -0.05647 -0.01047 -0.09264 -0.01125 -0.01234 R36 R37 R38 R39 A1 1 -0.00641 0.00629 -0.00882 -0.00019 0.00965 A2 A3 A4 A5 A6 1 0.04811 0.01821 0.01246 0.04844 0.01684 A7 A8 A9 A10 A11 1 -0.00307 -0.00510 0.01240 -0.00082 -0.00214 A12 A13 A14 A15 A16 1 -0.00238 0.01176 -0.00025 -0.00551 -0.00225 A17 A18 A19 A20 A21 1 -0.00417 -0.00077 0.00246 0.01409 -0.02061 A22 A23 A24 A25 A26 1 0.01572 0.00144 -0.02114 0.04676 0.03432 A27 A28 A29 A30 A31 1 0.01328 0.04796 0.01449 0.03425 -0.01410 A32 A33 A34 A35 A36 1 -0.00531 0.00556 -0.00034 -0.00092 0.00507 A37 D1 D2 D3 D4 1 -0.00411 0.06563 0.06033 0.06124 -0.11863 D5 D6 D7 D8 D9 1 -0.12392 -0.12301 0.13064 0.15123 -0.05845 D10 D11 D12 D13 D14 1 -0.03786 -0.06214 -0.06813 -0.06406 0.12829 D15 D16 D17 D18 D19 1 0.12230 0.12637 -0.15598 -0.13495 0.04050 D20 D21 D22 D23 D24 1 0.06154 -0.00233 0.00485 0.00004 -0.00632 D25 D26 D27 D28 D29 1 0.00086 -0.00395 -0.00262 0.00456 -0.00025 D30 D31 D32 D33 D34 1 0.00183 -0.01530 0.01938 0.00225 -0.00178 D35 D36 D37 D38 D39 1 -0.19383 0.19135 -0.00070 0.16414 0.15505 D40 D41 D42 D43 D44 1 -0.01795 -0.02704 0.01520 0.01866 -0.16603 D45 D46 D47 D48 D49 1 -0.16257 0.03160 0.03967 -0.02910 -0.03214 RFO step: Lambda0=2.834807695D-05 Lambda=-5.20798383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498770 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86199 0.00011 0.00000 0.00001 0.00002 2.86201 R2 2.05489 0.00015 0.00000 -0.00018 -0.00018 2.05471 R3 2.63128 0.00031 0.00000 -0.00249 -0.00249 2.62879 R4 4.30193 -0.00022 0.00000 0.01041 0.01040 4.31234 R5 4.79956 0.00013 0.00000 0.00479 0.00479 4.80435 R6 2.86098 0.00021 0.00000 0.00034 0.00033 2.86131 R7 2.05431 0.00022 0.00000 0.00072 0.00071 2.05502 R8 2.62918 0.00091 0.00000 -0.00121 -0.00121 2.62797 R9 4.31917 -0.00030 0.00000 0.02251 0.02252 4.34168 R10 4.79494 0.00032 0.00000 0.01942 0.01941 4.81434 R11 2.06658 -0.00006 0.00000 -0.00021 -0.00021 2.06637 R12 2.07454 0.00008 0.00000 0.00020 0.00020 2.07474 R13 2.94653 -0.00031 0.00000 -0.00087 -0.00087 2.94566 R14 5.33161 -0.00008 0.00000 -0.01042 -0.01042 5.32118 R15 5.28011 -0.00010 0.00000 -0.00934 -0.00934 5.27078 R16 4.78332 0.00025 0.00000 0.00317 0.00317 4.78649 R17 2.06636 -0.00007 0.00000 -0.00007 -0.00008 2.06628 R18 2.07486 0.00003 0.00000 -0.00001 -0.00001 2.07486 R19 5.31695 -0.00029 0.00000 -0.01285 -0.01286 5.30410 R20 4.79493 0.00036 0.00000 0.00881 0.00882 4.80375 R21 5.33405 -0.00023 0.00000 -0.01675 -0.01675 5.31730 R22 5.04082 0.00001 0.00000 0.02448 0.02448 5.06530 R23 5.02705 -0.00025 0.00000 0.01006 0.01007 5.03712 R24 2.27124 0.00018 0.00000 0.00026 0.00026 2.27150 R25 2.05558 -0.00004 0.00000 -0.00008 -0.00008 2.05550 R26 2.65094 -0.00027 0.00000 0.00234 0.00234 2.65328 R27 5.24712 -0.00033 0.00000 0.00184 0.00185 5.24897 R28 5.32468 0.00002 0.00000 -0.00135 -0.00136 5.32332 R29 2.05543 0.00000 0.00000 0.00006 0.00006 2.05550 R30 5.23318 -0.00012 0.00000 0.00223 0.00222 5.23540 R31 5.32220 0.00022 0.00000 -0.00035 -0.00035 5.32185 R32 2.04022 0.00013 0.00000 0.00060 0.00061 2.04083 R33 2.64208 0.00075 0.00000 -0.00149 -0.00149 2.64060 R34 2.79505 0.00016 0.00000 -0.00040 -0.00039 2.79466 R35 2.04157 -0.00019 0.00000 -0.00068 -0.00068 2.04089 R36 2.79627 0.00021 0.00000 0.00065 0.00064 2.79691 R37 2.64420 0.00055 0.00000 0.00174 0.00174 2.64594 R38 2.64684 -0.00013 0.00000 -0.00111 -0.00112 2.64572 R39 2.27230 -0.00028 0.00000 -0.00026 -0.00026 2.27204 A1 2.02691 -0.00011 0.00000 -0.00120 -0.00120 2.02571 A2 2.08058 0.00012 0.00000 0.00136 0.00136 2.08194 A3 2.08895 -0.00010 0.00000 -0.00114 -0.00115 2.08780 A4 2.02747 -0.00002 0.00000 0.00014 0.00014 2.02761 A5 2.08193 -0.00007 0.00000 0.00155 0.00154 2.08348 A6 2.08888 0.00000 0.00000 0.00033 0.00033 2.08921 A7 1.93656 -0.00020 0.00000 -0.00198 -0.00198 1.93458 A8 1.85697 0.00010 0.00000 0.00096 0.00096 1.85792 A9 1.96963 -0.00002 0.00000 -0.00006 -0.00006 1.96957 A10 1.83956 0.00004 0.00000 0.00021 0.00021 1.83977 A11 1.94911 0.00010 0.00000 -0.00003 -0.00003 1.94909 A12 1.90470 -0.00001 0.00000 0.00104 0.00104 1.90574 A13 1.96869 0.00004 0.00000 0.00082 0.00082 1.96951 A14 1.93655 -0.00023 0.00000 -0.00127 -0.00127 1.93528 A15 1.85726 0.00013 0.00000 0.00048 0.00048 1.85775 A16 1.94980 0.00007 0.00000 -0.00010 -0.00010 1.94970 A17 1.90503 -0.00005 0.00000 -0.00001 -0.00001 1.90501 A18 1.83924 0.00004 0.00000 0.00008 0.00008 1.83932 A19 2.09764 0.00008 0.00000 0.00044 0.00044 2.09808 A20 2.06982 -0.00019 0.00000 -0.00011 -0.00011 2.06971 A21 2.08796 0.00009 0.00000 -0.00058 -0.00058 2.08739 A22 2.06900 -0.00001 0.00000 0.00042 0.00041 2.06941 A23 2.09763 -0.00001 0.00000 0.00005 0.00005 2.09768 A24 2.08807 0.00003 0.00000 -0.00046 -0.00046 2.08761 A25 2.20495 0.00018 0.00000 0.00282 0.00281 2.20776 A26 2.08231 -0.00009 0.00000 0.00051 0.00049 2.08280 A27 1.87307 -0.00013 0.00000 -0.00009 -0.00008 1.87299 A28 2.20390 -0.00001 0.00000 0.00231 0.00228 2.20618 A29 1.87187 -0.00006 0.00000 0.00028 0.00027 1.87214 A30 2.07775 0.00012 0.00000 0.00265 0.00262 2.08038 A31 1.89971 0.00000 0.00000 -0.00094 -0.00093 1.89879 A32 1.88630 0.00003 0.00000 -0.00015 -0.00018 1.88612 A33 2.27595 0.00001 0.00000 0.00051 0.00045 2.27639 A34 2.12089 -0.00004 0.00000 -0.00052 -0.00058 2.12032 A35 2.27702 -0.00012 0.00000 -0.00051 -0.00052 2.27650 A36 2.12039 -0.00003 0.00000 0.00041 0.00040 2.12079 A37 1.88568 0.00014 0.00000 -0.00001 -0.00002 1.88565 D1 -0.78499 -0.00017 0.00000 -0.00527 -0.00527 -0.79026 D2 1.20727 -0.00017 0.00000 -0.00547 -0.00547 1.20180 D3 -2.98760 -0.00013 0.00000 -0.00360 -0.00360 -2.99120 D4 2.79290 0.00009 0.00000 -0.00262 -0.00262 2.79028 D5 -1.49802 0.00010 0.00000 -0.00282 -0.00282 -1.50085 D6 0.59029 0.00014 0.00000 -0.00095 -0.00095 0.58934 D7 -0.62636 -0.00007 0.00000 0.00247 0.00247 -0.62389 D8 2.77025 -0.00017 0.00000 0.00254 0.00254 2.77279 D9 2.96717 0.00021 0.00000 0.00520 0.00520 2.97237 D10 0.08060 0.00010 0.00000 0.00526 0.00526 0.08586 D11 2.98151 0.00007 0.00000 0.00061 0.00060 2.98212 D12 0.77873 0.00012 0.00000 0.00111 0.00111 0.77984 D13 -1.21331 0.00012 0.00000 0.00138 0.00138 -1.21193 D14 -0.59199 -0.00014 0.00000 0.00552 0.00552 -0.58646 D15 -2.79477 -0.00009 0.00000 0.00603 0.00603 -2.78874 D16 1.49638 -0.00009 0.00000 0.00629 0.00630 1.50267 D17 -2.77032 0.00011 0.00000 -0.00575 -0.00575 -2.77607 D18 0.62310 0.00015 0.00000 -0.00459 -0.00459 0.61850 D19 -0.07594 -0.00011 0.00000 -0.00069 -0.00069 -0.07663 D20 -2.96571 -0.00007 0.00000 0.00047 0.00047 -2.96524 D21 0.00164 0.00003 0.00000 -0.00265 -0.00264 -0.00101 D22 2.19730 -0.00018 0.00000 -0.00378 -0.00378 2.19352 D23 -2.05893 -0.00012 0.00000 -0.00375 -0.00375 -2.06267 D24 -2.19423 0.00024 0.00000 0.00009 0.00009 -2.19414 D25 0.00143 0.00003 0.00000 -0.00105 -0.00105 0.00038 D26 2.02839 0.00008 0.00000 -0.00101 -0.00101 2.02738 D27 2.06219 0.00015 0.00000 -0.00080 -0.00079 2.06140 D28 -2.02533 -0.00007 0.00000 -0.00193 -0.00193 -2.02726 D29 0.00163 -0.00001 0.00000 -0.00190 -0.00190 -0.00027 D30 0.00324 -0.00010 0.00000 0.00023 0.00024 0.00347 D31 2.89124 -0.00001 0.00000 0.00025 0.00025 2.89149 D32 -2.88796 -0.00006 0.00000 0.00124 0.00124 -2.88672 D33 0.00004 0.00003 0.00000 0.00125 0.00125 0.00129 D34 -0.01191 0.00021 0.00000 0.00275 0.00276 -0.00915 D35 -2.61499 0.00008 0.00000 -0.00788 -0.00788 -2.62287 D36 2.60574 0.00009 0.00000 0.00908 0.00908 2.61482 D37 0.00265 -0.00005 0.00000 -0.00155 -0.00155 0.00110 D38 2.73112 0.00012 0.00000 0.01199 0.01198 2.74310 D39 -0.42057 -0.00025 0.00000 -0.00679 -0.00680 -0.42737 D40 0.06999 0.00014 0.00000 0.00535 0.00535 0.07534 D41 -3.08170 -0.00023 0.00000 -0.01343 -0.01343 -3.09513 D42 3.08221 0.00022 0.00000 0.00584 0.00584 3.08806 D43 -0.07434 -0.00008 0.00000 -0.00283 -0.00283 -0.07717 D44 0.43325 0.00013 0.00000 -0.00383 -0.00384 0.42941 D45 -2.72330 -0.00016 0.00000 -0.01250 -0.01251 -2.73581 D46 -0.11781 -0.00019 0.00000 -0.00715 -0.00714 -0.12495 D47 3.03281 0.00013 0.00000 0.00962 0.00961 3.04242 D48 -3.03552 -0.00010 0.00000 -0.00158 -0.00159 -3.03710 D49 0.11942 0.00017 0.00000 0.00617 0.00616 0.12559 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.023053 0.001800 NO RMS Displacement 0.004994 0.001200 NO Predicted change in Energy=-1.188742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013411 0.039229 -0.007715 2 6 0 0.013899 0.050539 2.726944 3 6 0 1.408514 0.000301 0.580427 4 1 0 1.976309 -0.843878 0.179598 5 1 0 1.924637 0.898288 0.216243 6 6 0 1.408595 0.005953 2.139191 7 1 0 1.976588 -0.834835 2.546677 8 1 0 1.925155 0.906697 2.496065 9 1 0 -0.058685 -0.098411 3.801719 10 1 0 -0.056209 -0.109022 -1.082615 11 8 0 0.769789 -3.152115 -0.890616 12 6 0 -0.985761 0.749529 2.059092 13 1 0 -1.871250 1.084059 2.594946 14 6 0 -0.985005 0.745678 0.655042 15 1 0 -1.869370 1.078362 0.116193 16 6 0 -0.730038 -2.016303 2.053652 17 1 0 -1.592870 -1.926294 2.696872 18 6 0 -0.731169 -2.013124 0.656312 19 1 0 -1.596873 -1.927998 0.016241 20 8 0 1.131746 -3.229835 1.351528 21 6 0 0.416787 -2.841290 2.490980 22 6 0 0.415265 -2.838250 0.214221 23 8 0 0.776365 -3.153942 3.594841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734682 0.000000 3 C 1.514510 2.560277 0.000000 4 H 2.160540 3.337665 1.093477 0.000000 5 H 2.107350 3.266989 1.097904 1.743318 0.000000 6 C 2.560635 1.514140 1.558775 2.210094 2.181809 7 H 3.338109 2.160679 2.210498 2.367096 2.904710 8 H 3.267442 2.106944 2.181316 2.903988 2.279837 9 H 3.812601 1.087472 3.541065 4.220981 4.216943 10 H 1.087307 3.813544 2.218800 2.502864 2.573996 11 O 3.396513 4.890307 3.536900 2.815849 4.354834 12 C 2.403031 1.390660 2.912104 3.852960 3.447990 13 H 3.378973 2.153920 3.998709 4.935033 4.483469 14 C 1.391097 2.402875 2.508005 3.394424 2.946497 15 H 2.154069 3.379222 3.481703 4.299799 3.799595 16 C 3.004523 2.297520 3.287931 3.494420 4.349507 17 H 3.709205 2.547641 4.147218 4.499703 5.148265 18 C 2.281991 3.016844 2.939028 2.987445 3.965260 19 H 2.542355 3.722513 3.615106 3.737596 4.519836 20 O 3.712815 3.728566 3.332413 2.789174 4.354187 21 C 3.834524 2.929278 3.564881 3.429905 4.629523 22 C 2.913868 3.849672 3.029525 2.532899 4.029879 23 O 4.874099 3.406361 4.408577 4.294198 5.399446 6 7 8 9 10 6 C 0.000000 7 H 1.093428 0.000000 8 H 1.097967 1.743027 0.000000 9 H 2.219865 2.501956 2.578874 0.000000 10 H 3.541032 4.222657 4.214788 4.884346 0.000000 11 O 4.422805 4.317538 5.410955 5.659460 3.159043 12 C 2.508439 3.394623 2.947724 2.148307 3.386960 13 H 3.482443 4.300040 3.801832 2.477888 4.271097 14 C 2.911909 3.853224 3.447364 3.387053 2.147702 15 H 3.998454 4.935480 4.482374 4.271589 2.476807 16 C 2.944586 2.994121 3.973626 2.680441 3.732015 17 H 3.612946 3.735621 4.521356 2.629747 4.466354 18 C 3.294571 3.506251 4.355009 3.743254 2.665528 19 H 4.156912 4.513062 5.156520 4.476969 2.624843 20 O 3.341763 2.806806 4.364671 4.150467 4.132283 21 C 3.035495 2.542035 4.040124 3.076929 4.523228 22 C 3.575151 3.448442 4.638018 4.538886 3.058228 23 O 3.536038 2.813794 4.360712 3.174331 5.642987 11 12 13 14 15 11 O 0.000000 12 C 5.196688 0.000000 13 H 6.088464 1.087722 0.000000 14 C 4.545454 1.404055 2.159435 0.000000 15 H 5.086823 2.159572 2.478760 1.087722 0.000000 16 C 3.494033 2.777634 3.347777 3.106390 3.824759 17 H 4.467086 2.816980 3.024915 3.417309 3.970430 18 C 2.437860 3.108836 3.827614 2.770455 3.338340 19 H 2.814594 3.422842 3.974605 2.816202 3.020339 20 O 2.272502 4.562875 5.401274 4.557459 5.393822 21 C 3.414149 3.879130 4.544698 4.266383 5.121503 22 C 1.202025 4.270665 5.126452 3.872934 4.535308 23 O 4.485462 4.549802 5.096107 5.191520 6.083856 16 17 18 19 20 16 C 0.000000 17 H 1.079959 0.000000 18 C 1.397345 2.216743 0.000000 19 H 2.215907 2.680634 1.079990 0.000000 20 O 2.330639 3.306463 2.331130 3.305016 0.000000 21 C 1.478873 2.217730 2.317255 3.318623 1.400173 22 C 2.317503 3.320816 1.480064 2.217307 1.400054 23 O 2.436952 2.815447 3.494149 4.465599 2.272555 21 22 23 21 C 0.000000 22 C 2.276762 0.000000 23 O 1.202313 3.414476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.396743 -1.371261 0.102056 2 6 0 1.423472 1.363286 0.097372 3 6 0 1.031140 -0.777132 1.446334 4 1 0 0.073989 -1.171408 1.798616 5 1 0 1.778800 -1.143606 2.161942 6 6 0 1.045651 0.781572 1.443284 7 1 0 0.096434 1.195578 1.794244 8 1 0 1.800066 1.136128 2.157903 9 1 0 1.302248 2.438474 -0.011582 10 1 0 1.263028 -2.445695 0.002312 11 8 0 -1.887996 -2.235191 0.081645 12 6 0 2.335915 0.687825 -0.705830 13 1 0 2.874200 1.218324 -1.488109 14 6 0 2.323853 -0.716174 -0.701983 15 1 0 2.853845 -1.260340 -1.480526 16 6 0 -0.411539 0.697147 -1.114070 17 1 0 -0.115538 1.336315 -1.932702 18 6 0 -0.416286 -0.700185 -1.110406 19 1 0 -0.131787 -1.344267 -1.929306 20 8 0 -2.036419 0.008798 0.408369 21 6 0 -1.482648 1.143325 -0.197164 22 6 0 -1.492537 -1.133407 -0.191391 23 8 0 -1.865320 2.250208 0.074735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955270 0.8576765 0.6607378 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1694460655 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679299128 A.U. after 12 cycles Convg = 0.3973D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298791 0.000191288 -0.000294428 2 6 0.000154166 -0.000279130 -0.000000067 3 6 0.000057369 -0.000094936 0.000234595 4 1 -0.000003845 -0.000072351 0.000000395 5 1 -0.000056544 -0.000010466 -0.000021824 6 6 0.000107599 0.000177101 -0.000190228 7 1 -0.000132580 -0.000212779 0.000022936 8 1 -0.000005363 0.000009100 0.000067639 9 1 0.000029649 0.000090600 -0.000012344 10 1 -0.000025779 -0.000039892 -0.000123144 11 8 -0.000039504 -0.000026736 -0.000070301 12 6 -0.000188713 0.000230516 -0.000533118 13 1 0.000042334 0.000016809 0.000045559 14 6 -0.000332335 0.000320485 0.000570167 15 1 0.000024162 0.000008698 -0.000008080 16 6 -0.000155833 -0.000371969 0.000419868 17 1 -0.000089268 -0.000275182 -0.000076171 18 6 0.000111368 -0.000072658 -0.000314810 19 1 -0.000114484 -0.000073752 -0.000024047 20 8 -0.000210548 -0.000299915 -0.000240476 21 6 0.000518744 0.000969123 0.000476401 22 6 0.000164597 0.000123211 0.000211769 23 8 -0.000153981 -0.000307165 -0.000140292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969123 RMS 0.000237875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375547 RMS 0.000095611 Search for a saddle point. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 10 11 12 Eigenvalues --- -0.02000 0.00163 0.00832 0.01170 0.01339 Eigenvalues --- 0.01346 0.01458 0.01493 0.01517 0.01569 Eigenvalues --- 0.01735 0.01971 0.02109 0.02180 0.02197 Eigenvalues --- 0.03052 0.03302 0.04103 0.04304 0.05005 Eigenvalues --- 0.05600 0.07899 0.08059 0.08566 0.09169 Eigenvalues --- 0.09855 0.10639 0.11916 0.12042 0.13855 Eigenvalues --- 0.14432 0.15411 0.15637 0.16644 0.19451 Eigenvalues --- 0.19628 0.22378 0.23238 0.24917 0.24951 Eigenvalues --- 0.25239 0.25743 0.29396 0.30313 0.31305 Eigenvalues --- 0.32943 0.32976 0.33931 0.33956 0.34007 Eigenvalues --- 0.34084 0.34733 0.35090 0.35091 0.35307 Eigenvalues --- 0.38269 0.40534 0.41425 0.43276 0.43556 Eigenvalues --- 0.45508 0.98846 0.999971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00767 -0.00517 -0.07789 0.39857 0.14800 R6 R7 R8 R9 R10 1 -0.01143 -0.00406 -0.07845 0.39427 0.19177 R11 R12 R13 R14 R15 1 0.00193 0.00009 0.00156 -0.06618 -0.00803 R16 R17 R18 R19 R20 1 -0.01870 0.00364 0.00124 -0.01905 -0.05010 R21 R22 R23 R24 R25 1 -0.05982 0.27456 0.26857 0.00285 0.00007 R26 R27 R28 R29 R30 1 0.06388 0.17432 0.01248 0.00046 0.15964 R31 R32 R33 R34 R35 1 -0.04341 -0.01215 -0.08301 -0.01045 -0.00872 R36 R37 R38 R39 A1 1 -0.00963 0.00896 -0.01033 -0.00134 0.01247 A2 A3 A4 A5 A6 1 0.04753 0.01963 0.00642 0.04862 0.01004 A7 A8 A9 A10 A11 1 0.00174 -0.01262 0.01492 0.00040 -0.00463 A12 A13 A14 A15 A16 1 -0.00132 0.00971 -0.00750 -0.00439 -0.00082 A17 A18 A19 A20 A21 1 0.00311 -0.00080 -0.00216 0.01690 -0.01605 A22 A23 A24 A25 A26 1 0.01343 0.00217 -0.01875 0.03772 0.03745 A27 A28 A29 A30 A31 1 0.01654 0.04144 0.01113 0.03027 -0.00905 A32 A33 A34 A35 A36 1 -0.00856 0.01208 -0.00201 -0.00370 0.00561 A37 D1 D2 D3 D4 1 -0.00154 0.06747 0.06187 0.06066 -0.12471 D5 D6 D7 D8 D9 1 -0.13032 -0.13152 0.13460 0.15120 -0.06302 D10 D11 D12 D13 D14 1 -0.04642 -0.03759 -0.03806 -0.03099 0.12283 D15 D16 D17 D18 D19 1 0.12236 0.12943 -0.14225 -0.13415 0.02345 D20 D21 D22 D23 D24 1 0.03156 0.00638 0.00334 0.00379 -0.00404 D25 D26 D27 D28 D29 1 -0.00707 -0.00662 -0.00101 -0.00405 -0.00360 D30 D31 D32 D33 D34 1 0.00329 -0.01011 0.00933 -0.00408 0.00110 D35 D36 D37 D38 D39 1 -0.16737 0.19363 0.02516 0.12004 0.18178 D40 D41 D42 D43 D44 1 -0.05687 0.00487 -0.00441 0.01403 -0.16307 D45 D46 D47 D48 D49 1 -0.14463 0.06771 0.01230 -0.03548 -0.05180 RFO step: Lambda0=6.639821024D-08 Lambda=-1.76766369D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204611 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 0.00013 0.00000 0.00036 0.00036 2.86237 R2 2.05471 0.00008 0.00000 0.00029 0.00029 2.05500 R3 2.62879 0.00038 0.00000 0.00111 0.00111 2.62990 R4 4.31234 0.00001 0.00000 0.00209 0.00209 4.31443 R5 4.80435 0.00002 0.00000 0.00211 0.00211 4.80647 R6 2.86131 0.00000 0.00000 0.00024 0.00024 2.86155 R7 2.05502 0.00004 0.00000 -0.00007 -0.00007 2.05496 R8 2.62797 0.00022 0.00000 0.00102 0.00102 2.62898 R9 4.34168 -0.00009 0.00000 -0.00651 -0.00651 4.33518 R10 4.81434 0.00015 0.00000 0.00275 0.00275 4.81709 R11 2.06637 0.00004 0.00000 0.00012 0.00012 2.06649 R12 2.07474 -0.00003 0.00000 -0.00007 -0.00007 2.07466 R13 2.94566 -0.00009 0.00000 -0.00036 -0.00036 2.94529 R14 5.32118 -0.00001 0.00000 -0.00148 -0.00148 5.31971 R15 5.27078 0.00002 0.00000 0.00257 0.00257 5.27335 R16 4.78649 -0.00005 0.00000 -0.00289 -0.00289 4.78360 R17 2.06628 0.00009 0.00000 0.00014 0.00014 2.06642 R18 2.07486 0.00003 0.00000 0.00003 0.00003 2.07488 R19 5.30410 -0.00001 0.00000 -0.00468 -0.00469 5.29941 R20 4.80375 -0.00022 0.00000 -0.01076 -0.01075 4.79300 R21 5.31730 0.00008 0.00000 0.00098 0.00098 5.31828 R22 5.06530 -0.00012 0.00000 -0.00013 -0.00013 5.06517 R23 5.03712 0.00009 0.00000 0.00415 0.00415 5.04126 R24 2.27150 0.00006 0.00000 0.00008 0.00008 2.27157 R25 2.05550 -0.00001 0.00000 -0.00002 -0.00002 2.05547 R26 2.65328 -0.00032 0.00000 -0.00108 -0.00108 2.65220 R27 5.24897 0.00009 0.00000 0.00150 0.00150 5.25046 R28 5.32332 0.00020 0.00000 0.01017 0.01017 5.33349 R29 2.05550 -0.00001 0.00000 -0.00004 -0.00004 2.05546 R30 5.23540 0.00011 0.00000 0.00242 0.00241 5.23782 R31 5.32185 0.00006 0.00000 0.00269 0.00269 5.32454 R32 2.04083 -0.00011 0.00000 -0.00004 -0.00004 2.04079 R33 2.64060 0.00030 0.00000 0.00128 0.00128 2.64187 R34 2.79466 -0.00001 0.00000 0.00038 0.00038 2.79505 R35 2.04089 0.00008 0.00000 0.00034 0.00034 2.04123 R36 2.79691 -0.00006 0.00000 -0.00045 -0.00045 2.79646 R37 2.64594 0.00019 0.00000 0.00012 0.00012 2.64607 R38 2.64572 -0.00009 0.00000 -0.00003 -0.00003 2.64568 R39 2.27204 -0.00013 0.00000 -0.00013 -0.00013 2.27191 A1 2.02571 0.00003 0.00000 0.00040 0.00040 2.02611 A2 2.08194 -0.00001 0.00000 0.00002 0.00002 2.08195 A3 2.08780 0.00002 0.00000 0.00027 0.00027 2.08807 A4 2.02761 -0.00005 0.00000 -0.00102 -0.00103 2.02658 A5 2.08348 0.00005 0.00000 -0.00055 -0.00056 2.08292 A6 2.08921 -0.00002 0.00000 -0.00129 -0.00130 2.08791 A7 1.93458 0.00001 0.00000 0.00046 0.00046 1.93504 A8 1.85792 -0.00006 0.00000 -0.00070 -0.00070 1.85722 A9 1.96957 0.00004 0.00000 0.00023 0.00023 1.96980 A10 1.83977 0.00001 0.00000 0.00012 0.00012 1.83989 A11 1.94909 -0.00001 0.00000 -0.00016 -0.00016 1.94893 A12 1.90574 0.00001 0.00000 0.00002 0.00002 1.90576 A13 1.96951 -0.00003 0.00000 -0.00015 -0.00015 1.96936 A14 1.93528 -0.00006 0.00000 -0.00083 -0.00083 1.93445 A15 1.85775 0.00000 0.00000 0.00031 0.00031 1.85806 A16 1.94970 0.00006 0.00000 -0.00019 -0.00019 1.94951 A17 1.90501 0.00003 0.00000 0.00093 0.00093 1.90595 A18 1.83932 0.00000 0.00000 0.00001 0.00001 1.83932 A19 2.09808 -0.00008 0.00000 -0.00037 -0.00037 2.09771 A20 2.06971 0.00006 0.00000 0.00017 0.00017 2.06989 A21 2.08739 0.00004 0.00000 0.00052 0.00052 2.08791 A22 2.06941 -0.00005 0.00000 -0.00011 -0.00011 2.06930 A23 2.09768 0.00001 0.00000 0.00014 0.00014 2.09781 A24 2.08761 0.00004 0.00000 0.00032 0.00032 2.08793 A25 2.20776 -0.00008 0.00000 -0.00143 -0.00144 2.20633 A26 2.08280 0.00008 0.00000 -0.00041 -0.00042 2.08239 A27 1.87299 0.00005 0.00000 -0.00002 -0.00002 1.87297 A28 2.20618 -0.00002 0.00000 -0.00077 -0.00077 2.20541 A29 1.87214 -0.00006 0.00000 -0.00014 -0.00014 1.87199 A30 2.08038 0.00004 0.00000 -0.00045 -0.00045 2.07992 A31 1.89879 0.00010 0.00000 0.00050 0.00050 1.89929 A32 1.88612 -0.00011 0.00000 -0.00011 -0.00012 1.88600 A33 2.27639 0.00017 0.00000 0.00041 0.00039 2.27679 A34 2.12032 -0.00005 0.00000 -0.00007 -0.00009 2.12023 A35 2.27650 -0.00007 0.00000 -0.00017 -0.00017 2.27634 A36 2.12079 0.00003 0.00000 -0.00007 -0.00007 2.12072 A37 1.88565 0.00005 0.00000 0.00029 0.00028 1.88594 D1 -0.79026 0.00003 0.00000 0.00105 0.00105 -0.78921 D2 1.20180 0.00002 0.00000 0.00103 0.00103 1.20283 D3 -2.99120 0.00001 0.00000 0.00072 0.00072 -2.99048 D4 2.79028 -0.00006 0.00000 -0.00066 -0.00066 2.78962 D5 -1.50085 -0.00007 0.00000 -0.00068 -0.00068 -1.50153 D6 0.58934 -0.00008 0.00000 -0.00099 -0.00099 0.58835 D7 -0.62389 0.00006 0.00000 0.00094 0.00094 -0.62295 D8 2.77279 0.00004 0.00000 -0.00064 -0.00064 2.77215 D9 2.97237 -0.00005 0.00000 -0.00086 -0.00086 2.97151 D10 0.08586 -0.00006 0.00000 -0.00244 -0.00244 0.08342 D11 2.98212 0.00007 0.00000 0.00567 0.00567 2.98779 D12 0.77984 0.00006 0.00000 0.00671 0.00671 0.78655 D13 -1.21193 0.00009 0.00000 0.00694 0.00694 -1.20499 D14 -0.58646 0.00000 0.00000 -0.00161 -0.00161 -0.58807 D15 -2.78874 -0.00002 0.00000 -0.00057 -0.00057 -2.78931 D16 1.50267 0.00002 0.00000 -0.00034 -0.00034 1.50233 D17 -2.77607 0.00005 0.00000 0.00312 0.00312 -2.77295 D18 0.61850 -0.00003 0.00000 0.00160 0.00160 0.62011 D19 -0.07663 -0.00003 0.00000 -0.00434 -0.00434 -0.08098 D20 -2.96524 -0.00011 0.00000 -0.00586 -0.00586 -2.97110 D21 -0.00101 0.00005 0.00000 0.00133 0.00133 0.00032 D22 2.19352 0.00000 0.00000 -0.00006 -0.00006 2.19346 D23 -2.06267 0.00005 0.00000 0.00041 0.00041 -2.06226 D24 -2.19414 0.00001 0.00000 0.00066 0.00066 -2.19348 D25 0.00038 -0.00004 0.00000 -0.00072 -0.00072 -0.00034 D26 2.02738 0.00002 0.00000 -0.00026 -0.00026 2.02712 D27 2.06140 0.00000 0.00000 0.00060 0.00060 2.06200 D28 -2.02726 -0.00005 0.00000 -0.00079 -0.00079 -2.02805 D29 -0.00027 0.00000 0.00000 -0.00032 -0.00032 -0.00059 D30 0.00347 0.00003 0.00000 -0.00119 -0.00119 0.00228 D31 2.89149 0.00004 0.00000 0.00035 0.00035 2.89184 D32 -2.88672 -0.00003 0.00000 -0.00257 -0.00257 -2.88929 D33 0.00129 -0.00002 0.00000 -0.00102 -0.00102 0.00027 D34 -0.00915 -0.00005 0.00000 0.00309 0.00309 -0.00606 D35 -2.62287 0.00003 0.00000 0.00584 0.00584 -2.61704 D36 2.61482 0.00006 0.00000 -0.00065 -0.00065 2.61417 D37 0.00110 0.00014 0.00000 0.00209 0.00209 0.00319 D38 2.74310 -0.00018 0.00000 -0.00773 -0.00773 2.73537 D39 -0.42737 0.00020 0.00000 0.00148 0.00148 -0.42589 D40 0.07534 -0.00023 0.00000 -0.00393 -0.00393 0.07140 D41 -3.09513 0.00015 0.00000 0.00528 0.00528 -3.08985 D42 3.08806 -0.00011 0.00000 -0.00183 -0.00183 3.08623 D43 -0.07717 -0.00002 0.00000 0.00042 0.00041 -0.07675 D44 0.42941 -0.00002 0.00000 0.00081 0.00081 0.43022 D45 -2.73581 0.00007 0.00000 0.00305 0.00305 -2.73276 D46 -0.12495 0.00021 0.00000 0.00420 0.00420 -0.12075 D47 3.04242 -0.00013 0.00000 -0.00403 -0.00403 3.03839 D48 -3.03710 -0.00004 0.00000 -0.00087 -0.00087 -3.03798 D49 0.12559 -0.00011 0.00000 -0.00287 -0.00287 0.12271 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.009314 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-8.808566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013064 0.041175 -0.009137 2 6 0 0.012408 0.048684 2.725576 3 6 0 1.407964 0.000260 0.579847 4 1 0 1.975578 -0.843993 0.178751 5 1 0 1.924543 0.898267 0.216477 6 6 0 1.407515 0.004799 2.138423 7 1 0 1.974457 -0.837074 2.545334 8 1 0 1.924434 0.904641 2.497090 9 1 0 -0.059055 -0.095692 3.801013 10 1 0 -0.056614 -0.106909 -1.084212 11 8 0 0.769816 -3.152493 -0.889692 12 6 0 -0.986482 0.750020 2.057909 13 1 0 -1.870771 1.086428 2.594544 14 6 0 -0.985665 0.747579 0.654429 15 1 0 -1.869217 1.082347 0.115577 16 6 0 -0.728622 -2.016414 2.055476 17 1 0 -1.592917 -1.931223 2.697352 18 6 0 -0.729538 -2.012293 0.657463 19 1 0 -1.595953 -1.928493 0.017874 20 8 0 1.132152 -3.231132 1.352330 21 6 0 0.419489 -2.840152 2.492468 22 6 0 0.416295 -2.837769 0.215266 23 8 0 0.776949 -3.157223 3.595683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734723 0.000000 3 C 1.514702 2.560093 0.000000 4 H 2.161084 3.337248 1.093538 0.000000 5 H 2.106955 3.267052 1.097865 1.743415 0.000000 6 C 2.560826 1.514266 1.558583 2.209854 2.181623 7 H 3.338219 2.160253 2.210245 2.366594 2.904734 8 H 3.268040 2.107300 2.181850 2.904313 2.280623 9 H 3.813289 1.087436 3.540800 4.221430 4.215628 10 H 1.087461 3.813588 2.219361 2.503631 2.574326 11 O 3.398171 4.887879 3.536471 2.815067 4.354958 12 C 2.402963 1.391198 2.912075 3.853039 3.447741 13 H 3.379428 2.154169 3.998608 4.935278 4.482746 14 C 1.391684 2.402968 2.508686 3.395339 2.946831 15 H 2.154664 3.379507 3.482295 4.300840 3.799564 16 C 3.007722 2.294076 3.287773 3.494190 4.349317 17 H 3.714109 2.549097 4.149667 4.501064 5.151046 18 C 2.283099 3.012507 2.936887 2.985254 3.963581 19 H 2.543473 3.718562 3.613782 3.736021 4.519282 20 O 3.716711 3.727844 3.333871 2.790535 4.355454 21 C 3.837350 2.926675 3.564147 3.429191 4.628293 22 C 2.915693 3.846607 3.028322 2.531371 4.028992 23 O 4.879344 3.408731 4.411706 4.296879 5.402130 6 7 8 9 10 6 C 0.000000 7 H 1.093503 0.000000 8 H 1.097981 1.743101 0.000000 9 H 2.219265 2.502309 2.575871 0.000000 10 H 3.541402 4.222795 4.215864 4.885239 0.000000 11 O 4.420931 4.314131 5.409600 5.659839 3.161709 12 C 2.508597 3.394644 2.947918 2.147967 3.387020 13 H 3.482115 4.299774 3.800805 2.476952 4.271821 14 C 2.912262 3.853436 3.448006 3.386843 2.148524 15 H 3.998749 4.935761 4.482742 4.271640 2.477772 16 C 2.941982 2.989554 3.970678 2.680371 3.735698 17 H 3.614301 3.734491 4.522608 2.634383 4.470858 18 C 3.290729 3.500969 4.351586 3.742301 2.667722 19 H 4.153934 4.508556 5.154249 4.475864 2.627227 20 O 3.341409 2.804326 4.363805 4.152831 4.136504 21 C 3.032374 2.536344 4.035883 3.077882 4.526580 22 C 3.572288 3.443815 4.635389 4.539000 3.061026 23 O 3.538305 2.814311 4.361464 3.180257 5.648067 11 12 13 14 15 11 O 0.000000 12 C 5.196397 0.000000 13 H 6.089421 1.087710 0.000000 14 C 4.547151 1.403483 2.159231 0.000000 15 H 5.090082 2.159240 2.478971 1.087703 0.000000 16 C 3.494282 2.778426 3.350033 3.109447 3.829685 17 H 4.465523 2.822360 3.032159 3.423196 3.977878 18 C 2.437582 3.107675 3.828415 2.771733 3.342051 19 H 2.814022 3.421642 3.975487 2.817626 3.024794 20 O 2.272473 4.564649 5.403883 4.560959 5.398507 21 C 3.414571 3.880069 4.546838 4.269035 5.125797 22 C 1.202065 4.270286 5.127470 3.874671 4.538812 23 O 4.485383 4.554227 5.101105 5.196659 6.089934 16 17 18 19 20 16 C 0.000000 17 H 1.079939 0.000000 18 C 1.398020 2.216561 0.000000 19 H 2.216262 2.679482 1.080172 0.000000 20 O 2.330758 3.305275 2.331158 3.304573 0.000000 21 C 1.479076 2.217635 2.317943 3.319149 1.400238 22 C 2.317721 3.319565 1.479825 2.216955 1.400036 23 O 2.437299 2.815375 3.494783 4.465553 2.272501 21 22 23 21 C 0.000000 22 C 2.277206 0.000000 23 O 1.202246 3.414578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.402663 -1.369034 0.102133 2 6 0 1.418385 1.365638 0.096990 3 6 0 1.032716 -0.775835 1.445850 4 1 0 0.076420 -1.173233 1.797134 5 1 0 1.780868 -1.139823 2.162154 6 6 0 1.041946 0.782717 1.442908 7 1 0 0.090566 1.193314 1.792245 8 1 0 1.793984 1.140759 2.158316 9 1 0 1.298421 2.441202 -0.009257 10 1 0 1.272166 -2.443954 0.001687 11 8 0 -1.881991 -2.239712 0.079039 12 6 0 2.335284 0.693348 -0.704731 13 1 0 2.874109 1.226561 -1.484771 14 6 0 2.328472 -0.710114 -0.701288 15 1 0 2.862277 -1.252374 -1.478529 16 6 0 -0.413021 0.698290 -1.112713 17 1 0 -0.122633 1.337404 -1.933370 18 6 0 -0.413030 -0.699726 -1.109405 19 1 0 -0.127364 -1.342071 -1.929503 20 8 0 -2.037824 0.003553 0.407085 21 6 0 -1.485016 1.140641 -0.194663 22 6 0 -1.488830 -1.136560 -0.191957 23 8 0 -1.874714 2.245662 0.074519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960031 0.8572600 0.6603262 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1181562164 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679308240 A.U. after 10 cycles Convg = 0.3731D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059858 -0.000172885 0.000081832 2 6 0.000061216 -0.000086373 0.000009441 3 6 0.000074390 0.000102711 0.000107327 4 1 -0.000070752 -0.000020721 -0.000033135 5 1 0.000037121 0.000008717 -0.000018538 6 6 0.000071260 0.000029192 -0.000120625 7 1 -0.000061176 -0.000116356 -0.000007814 8 1 -0.000033927 0.000013906 -0.000000145 9 1 -0.000034495 -0.000108320 0.000007494 10 1 -0.000007475 -0.000000513 -0.000006048 11 8 0.000031813 0.000011956 -0.000045550 12 6 -0.000109804 0.000178247 -0.000272370 13 1 0.000018192 0.000002608 0.000021695 14 6 -0.000073364 0.000126497 0.000255423 15 1 0.000025103 -0.000001924 -0.000033416 16 6 0.000102720 0.000333452 0.000078168 17 1 -0.000072645 -0.000139342 0.000048066 18 6 -0.000012349 -0.000076884 -0.000221356 19 1 -0.000025847 -0.000096339 0.000059976 20 8 0.000087432 0.000077092 -0.000130653 21 6 -0.000107179 -0.000118997 0.000200316 22 6 0.000017595 -0.000036727 0.000132844 23 8 0.000022311 0.000091004 -0.000112932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333452 RMS 0.000101496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184844 RMS 0.000041669 Search for a saddle point. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 10 11 12 13 Eigenvalues --- -0.01684 0.00148 0.00570 0.01006 0.01310 Eigenvalues --- 0.01347 0.01446 0.01477 0.01547 0.01691 Eigenvalues --- 0.01737 0.01972 0.02114 0.02179 0.02196 Eigenvalues --- 0.03071 0.03296 0.04325 0.04480 0.05108 Eigenvalues --- 0.05597 0.07904 0.08086 0.08557 0.09170 Eigenvalues --- 0.09904 0.10643 0.11931 0.12037 0.13852 Eigenvalues --- 0.14416 0.15419 0.15641 0.16656 0.19451 Eigenvalues --- 0.19624 0.22398 0.23227 0.24926 0.24947 Eigenvalues --- 0.25231 0.25746 0.29386 0.30310 0.31292 Eigenvalues --- 0.32944 0.32965 0.33932 0.33956 0.34002 Eigenvalues --- 0.34084 0.34763 0.35089 0.35091 0.35286 Eigenvalues --- 0.38233 0.40536 0.41404 0.43260 0.43523 Eigenvalues --- 0.45508 0.98790 0.999431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01115 -0.00675 -0.08443 0.40158 0.15795 R6 R7 R8 R9 R10 1 -0.01132 -0.00295 -0.08172 0.40650 0.17271 R11 R12 R13 R14 R15 1 0.00078 0.00112 0.00268 -0.05413 -0.00912 R16 R17 R18 R19 R20 1 0.00043 0.00262 0.00082 -0.00204 -0.00303 R21 R22 R23 R24 R25 1 -0.06115 0.24642 0.25264 0.00270 0.00020 R26 R27 R28 R29 R30 1 0.06748 0.16527 -0.02499 0.00061 0.16221 R31 R32 R33 R34 R35 1 -0.03571 -0.01059 -0.08972 -0.01060 -0.01151 R36 R37 R38 R39 A1 1 -0.00831 0.00738 -0.00945 -0.00097 0.01087 A2 A3 A4 A5 A6 1 0.04812 0.01801 0.01238 0.04936 0.01775 A7 A8 A9 A10 A11 1 -0.00356 -0.00623 0.01181 -0.00051 -0.00221 A12 A13 A14 A15 A16 1 -0.00032 0.01031 -0.00271 -0.00691 -0.00084 A17 A18 A19 A20 A21 1 -0.00137 0.00051 -0.00009 0.01392 -0.01739 A22 A23 A24 A25 A26 1 0.01392 0.00020 -0.01865 0.04333 0.03538 A27 A28 A29 A30 A31 1 0.01478 0.04397 0.01322 0.03395 -0.01225 A32 A33 A34 A35 A36 1 -0.00702 0.00835 -0.00102 -0.00196 0.00500 A37 D1 D2 D3 D4 1 -0.00285 0.06743 0.06164 0.06402 -0.11893 D5 D6 D7 D8 D9 1 -0.12472 -0.12234 0.12721 0.14994 -0.06440 D10 D11 D12 D13 D14 1 -0.04168 -0.06886 -0.07359 -0.06906 0.12496 D15 D16 D17 D18 D19 1 0.12022 0.12475 -0.15256 -0.13416 0.04716 D20 D21 D22 D23 D24 1 0.06556 -0.00008 0.00377 0.00306 -0.00286 D25 D26 D27 D28 D29 1 0.00099 0.00028 -0.00075 0.00310 0.00239 D30 D31 D32 D33 D34 1 0.00485 -0.01498 0.02062 0.00080 -0.00137 D35 D36 D37 D38 D39 1 -0.18594 0.19193 0.00736 0.14897 0.16728 D40 D41 D42 D43 D44 1 -0.03148 -0.01318 0.00786 0.01862 -0.16523 D45 D46 D47 D48 D49 1 -0.15447 0.04519 0.02872 -0.03104 -0.04055 RFO step: Lambda0=9.714228327D-07 Lambda=-6.19828102D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276962 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86237 -0.00001 0.00000 -0.00058 -0.00058 2.86179 R2 2.05500 0.00004 0.00000 0.00003 0.00003 2.05503 R3 2.62990 0.00008 0.00000 -0.00105 -0.00105 2.62885 R4 4.31443 -0.00003 0.00000 0.01721 0.01721 4.33164 R5 4.80647 0.00005 0.00000 0.01340 0.01340 4.81986 R6 2.86155 0.00005 0.00000 0.00075 0.00075 2.86230 R7 2.05496 0.00006 0.00000 0.00031 0.00031 2.05527 R8 2.62898 0.00014 0.00000 0.00045 0.00045 2.62943 R9 4.33518 -0.00006 0.00000 -0.01019 -0.01019 4.32498 R10 4.81709 0.00003 0.00000 -0.00115 -0.00116 4.81594 R11 2.06649 -0.00001 0.00000 -0.00006 -0.00006 2.06643 R12 2.07466 0.00003 0.00000 0.00021 0.00021 2.07488 R13 2.94529 -0.00010 0.00000 -0.00053 -0.00053 2.94476 R14 5.31971 0.00000 0.00000 -0.00476 -0.00476 5.31495 R15 5.27335 -0.00001 0.00000 -0.00014 -0.00014 5.27320 R16 4.78360 0.00001 0.00000 -0.00098 -0.00098 4.78262 R17 2.06642 0.00000 0.00000 0.00004 0.00004 2.06646 R18 2.07488 -0.00001 0.00000 -0.00012 -0.00012 2.07476 R19 5.29941 -0.00007 0.00000 -0.01320 -0.01320 5.28621 R20 4.79300 0.00000 0.00000 -0.00818 -0.00818 4.78481 R21 5.31828 -0.00005 0.00000 -0.00736 -0.00736 5.31092 R22 5.06517 -0.00007 0.00000 -0.01164 -0.01164 5.05352 R23 5.04126 -0.00006 0.00000 0.01613 0.01613 5.05740 R24 2.27157 0.00005 0.00000 0.00024 0.00024 2.27181 R25 2.05547 0.00000 0.00000 -0.00002 -0.00002 2.05545 R26 2.65220 -0.00018 0.00000 -0.00009 -0.00009 2.65211 R27 5.25046 0.00000 0.00000 -0.00322 -0.00322 5.24724 R28 5.33349 0.00004 0.00000 0.00474 0.00475 5.33824 R29 2.05546 -0.00001 0.00000 0.00000 0.00000 2.05546 R30 5.23782 0.00004 0.00000 0.01091 0.01091 5.24873 R31 5.32454 0.00009 0.00000 0.00914 0.00914 5.33368 R32 2.04079 0.00005 0.00000 0.00035 0.00035 2.04114 R33 2.64187 0.00007 0.00000 -0.00036 -0.00036 2.64151 R34 2.79505 0.00002 0.00000 0.00106 0.00106 2.79610 R35 2.04123 -0.00007 0.00000 -0.00037 -0.00037 2.04086 R36 2.79646 0.00002 0.00000 -0.00112 -0.00112 2.79535 R37 2.64607 0.00012 0.00000 -0.00010 -0.00010 2.64597 R38 2.64568 -0.00007 0.00000 0.00017 0.00017 2.64585 R39 2.27191 -0.00010 0.00000 -0.00027 -0.00027 2.27165 A1 2.02611 -0.00002 0.00000 0.00026 0.00025 2.02636 A2 2.08195 0.00003 0.00000 0.00139 0.00139 2.08334 A3 2.08807 -0.00003 0.00000 0.00000 0.00000 2.08807 A4 2.02658 0.00000 0.00000 -0.00043 -0.00043 2.02615 A5 2.08292 0.00000 0.00000 -0.00067 -0.00067 2.08224 A6 2.08791 0.00001 0.00000 -0.00016 -0.00016 2.08775 A7 1.93504 -0.00005 0.00000 -0.00120 -0.00120 1.93384 A8 1.85722 0.00003 0.00000 0.00079 0.00079 1.85801 A9 1.96980 -0.00004 0.00000 -0.00038 -0.00038 1.96942 A10 1.83989 -0.00001 0.00000 -0.00020 -0.00020 1.83969 A11 1.94893 0.00005 0.00000 0.00038 0.00038 1.94930 A12 1.90576 0.00002 0.00000 0.00069 0.00068 1.90644 A13 1.96936 0.00001 0.00000 0.00016 0.00016 1.96952 A14 1.93445 -0.00002 0.00000 -0.00009 -0.00009 1.93436 A15 1.85806 -0.00001 0.00000 -0.00050 -0.00050 1.85756 A16 1.94951 0.00000 0.00000 -0.00042 -0.00042 1.94909 A17 1.90595 0.00001 0.00000 0.00046 0.00046 1.90640 A18 1.83932 0.00001 0.00000 0.00042 0.00042 1.83974 A19 2.09771 0.00000 0.00000 -0.00009 -0.00009 2.09762 A20 2.06989 -0.00005 0.00000 -0.00054 -0.00054 2.06934 A21 2.08791 0.00005 0.00000 0.00024 0.00024 2.08815 A22 2.06930 0.00002 0.00000 0.00026 0.00026 2.06955 A23 2.09781 -0.00004 0.00000 -0.00037 -0.00037 2.09745 A24 2.08793 0.00003 0.00000 0.00035 0.00035 2.08829 A25 2.20633 0.00002 0.00000 -0.00109 -0.00111 2.20522 A26 2.08239 -0.00003 0.00000 -0.00168 -0.00168 2.08070 A27 1.87297 -0.00002 0.00000 -0.00091 -0.00092 1.87205 A28 2.20541 -0.00004 0.00000 0.00074 0.00073 2.20614 A29 1.87199 0.00001 0.00000 0.00098 0.00097 1.87297 A30 2.07992 0.00005 0.00000 0.00180 0.00179 2.08171 A31 1.89929 -0.00001 0.00000 -0.00019 -0.00019 1.89910 A32 1.88600 -0.00001 0.00000 0.00008 0.00008 1.88608 A33 2.27679 0.00002 0.00000 -0.00028 -0.00029 2.27650 A34 2.12023 -0.00001 0.00000 0.00018 0.00018 2.12041 A35 2.27634 -0.00002 0.00000 0.00037 0.00037 2.27670 A36 2.12072 -0.00001 0.00000 -0.00035 -0.00035 2.12037 A37 1.88594 0.00003 0.00000 -0.00002 -0.00002 1.88592 D1 -0.78921 -0.00002 0.00000 0.00098 0.00098 -0.78823 D2 1.20283 -0.00003 0.00000 0.00059 0.00059 1.20342 D3 -2.99048 -0.00001 0.00000 0.00173 0.00173 -2.98875 D4 2.78962 0.00003 0.00000 -0.00291 -0.00291 2.78671 D5 -1.50153 0.00001 0.00000 -0.00330 -0.00330 -1.50483 D6 0.58835 0.00003 0.00000 -0.00216 -0.00216 0.58619 D7 -0.62295 -0.00002 0.00000 0.00242 0.00242 -0.62053 D8 2.77215 -0.00004 0.00000 0.00130 0.00130 2.77345 D9 2.97151 0.00003 0.00000 -0.00168 -0.00168 2.96983 D10 0.08342 0.00000 0.00000 -0.00280 -0.00280 0.08062 D11 2.98779 -0.00002 0.00000 0.00110 0.00110 2.98889 D12 0.78655 -0.00001 0.00000 0.00161 0.00161 0.78816 D13 -1.20499 -0.00001 0.00000 0.00143 0.00143 -1.20356 D14 -0.58807 -0.00001 0.00000 -0.00194 -0.00194 -0.59001 D15 -2.78931 0.00000 0.00000 -0.00144 -0.00144 -2.79074 D16 1.50233 0.00000 0.00000 -0.00161 -0.00161 1.50072 D17 -2.77295 0.00001 0.00000 0.00044 0.00044 -2.77251 D18 0.62011 0.00002 0.00000 0.00215 0.00215 0.62225 D19 -0.08098 0.00002 0.00000 -0.00279 -0.00279 -0.08376 D20 -2.97110 0.00004 0.00000 -0.00108 -0.00108 -2.97218 D21 0.00032 -0.00002 0.00000 0.00206 0.00206 0.00239 D22 2.19346 -0.00004 0.00000 0.00173 0.00173 2.19519 D23 -2.06226 -0.00002 0.00000 0.00228 0.00228 -2.05998 D24 -2.19348 0.00004 0.00000 0.00367 0.00367 -2.18981 D25 -0.00034 0.00002 0.00000 0.00334 0.00334 0.00299 D26 2.02712 0.00004 0.00000 0.00389 0.00389 2.03101 D27 2.06200 0.00001 0.00000 0.00327 0.00327 2.06527 D28 -2.02805 -0.00001 0.00000 0.00294 0.00294 -2.02511 D29 -0.00059 0.00001 0.00000 0.00349 0.00349 0.00291 D30 0.00228 -0.00003 0.00000 -0.00277 -0.00277 -0.00049 D31 2.89184 -0.00002 0.00000 -0.00176 -0.00176 2.89008 D32 -2.88929 0.00000 0.00000 -0.00102 -0.00102 -2.89031 D33 0.00027 0.00001 0.00000 -0.00002 -0.00002 0.00025 D34 -0.00606 0.00006 0.00000 0.01119 0.01119 0.00513 D35 -2.61704 0.00002 0.00000 0.00384 0.00384 -2.61320 D36 2.61417 0.00000 0.00000 0.00344 0.00345 2.61761 D37 0.00319 -0.00004 0.00000 -0.00391 -0.00391 -0.00072 D38 2.73537 0.00000 0.00000 -0.00331 -0.00331 2.73206 D39 -0.42589 -0.00005 0.00000 -0.00489 -0.00489 -0.43078 D40 0.07140 0.00005 0.00000 0.00360 0.00360 0.07500 D41 -3.08985 0.00000 0.00000 0.00202 0.00202 -3.08783 D42 3.08623 0.00003 0.00000 0.00303 0.00304 3.08926 D43 -0.07675 0.00002 0.00000 0.00295 0.00295 -0.07380 D44 0.43022 0.00002 0.00000 -0.00334 -0.00334 0.42688 D45 -2.73276 0.00001 0.00000 -0.00342 -0.00342 -2.73618 D46 -0.12075 -0.00004 0.00000 -0.00172 -0.00172 -0.12247 D47 3.03839 0.00001 0.00000 -0.00031 -0.00031 3.03808 D48 -3.03798 0.00000 0.00000 -0.00076 -0.00076 -3.03874 D49 0.12271 0.00001 0.00000 -0.00070 -0.00070 0.12201 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.010330 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-2.617119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013873 0.046007 -0.010333 2 6 0 0.011499 0.045196 2.723837 3 6 0 1.408362 0.001579 0.578579 4 1 0 1.973294 -0.843580 0.175697 5 1 0 1.927637 0.898691 0.216501 6 6 0 1.407174 0.003011 2.136880 7 1 0 1.974072 -0.839797 2.541966 8 1 0 1.923265 0.902254 2.498038 9 1 0 -0.059695 -0.100362 3.799301 10 1 0 -0.056375 -0.101443 -1.085474 11 8 0 0.771342 -3.153493 -0.887337 12 6 0 -0.986446 0.749781 2.057681 13 1 0 -1.870757 1.085184 2.594883 14 6 0 -0.985229 0.749826 0.654246 15 1 0 -1.868457 1.085461 0.115405 16 6 0 -0.728953 -2.014974 2.056386 17 1 0 -1.594198 -1.933650 2.697795 18 6 0 -0.730996 -2.016019 0.658560 19 1 0 -1.596984 -1.931278 0.018844 20 8 0 1.133375 -3.229144 1.354801 21 6 0 0.419908 -2.838147 2.494364 22 6 0 0.416532 -2.838569 0.217287 23 8 0 0.777584 -3.153193 3.597933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734171 0.000000 3 C 1.514395 2.560325 0.000000 4 H 2.159931 3.336402 1.093506 0.000000 5 H 2.107372 3.269063 1.097979 1.743347 0.000000 6 C 2.560012 1.514664 1.558302 2.209852 2.181967 7 H 3.337852 2.160552 2.209712 2.366272 2.903840 8 H 3.266628 2.107221 2.181894 2.905805 2.281543 9 H 3.813154 1.087602 3.540993 4.220890 4.217114 10 H 1.087476 3.812736 2.219266 2.502174 2.575211 11 O 3.402895 4.883600 3.536832 2.812548 4.356108 12 C 2.402628 1.391437 2.912500 3.852366 3.450217 13 H 3.379182 2.154319 3.999038 4.934503 4.485452 14 C 1.391126 2.402743 2.508959 3.394231 2.949334 15 H 2.153936 3.379394 3.482367 4.299289 3.802030 16 C 3.011771 2.288681 3.289151 3.494466 4.351102 17 H 3.720066 2.548484 4.153499 4.502912 5.155802 18 C 2.292204 3.010860 2.941760 2.986796 3.969796 19 H 2.550562 3.716269 3.616814 3.735582 4.524461 20 O 3.720684 3.722119 3.334023 2.790459 4.354952 21 C 3.841447 2.921151 3.565293 3.430382 4.628808 22 C 2.921425 3.842258 3.029967 2.530852 4.031197 23 O 4.882389 3.403032 4.412139 4.298341 5.401340 6 7 8 9 10 6 C 0.000000 7 H 1.093523 0.000000 8 H 1.097917 1.743345 0.000000 9 H 2.219467 2.502771 2.575005 0.000000 10 H 3.540685 4.222108 4.215203 4.884775 0.000000 11 O 4.417430 4.308116 5.407104 5.654804 3.168499 12 C 2.508656 3.394990 2.946791 2.148220 3.386597 13 H 3.482198 4.300124 3.799664 2.477113 4.271427 14 C 2.911963 3.853290 3.447048 3.386857 2.148035 15 H 3.998478 4.935570 4.481926 4.271872 2.476790 16 C 2.939691 2.987168 3.967308 2.674210 3.739685 17 H 3.615731 3.735417 4.522698 2.632291 4.476047 18 C 3.291456 3.499729 4.352596 3.739604 2.676260 19 H 4.153615 4.506652 5.154363 4.472959 2.634632 20 O 3.336681 2.797339 4.358826 4.145873 4.141613 21 C 3.028971 2.532014 4.031215 3.070561 4.531184 22 C 3.569424 3.438771 4.633122 4.533806 3.068010 23 O 3.534499 2.810418 4.355342 3.171965 5.651811 11 12 13 14 15 11 O 0.000000 12 C 5.196008 0.000000 13 H 6.088754 1.087698 0.000000 14 C 4.549496 1.403436 2.159328 0.000000 15 H 5.093404 2.159413 2.479480 1.087701 0.000000 16 C 3.494655 2.776720 3.347338 3.110593 3.831263 17 H 4.465083 2.824873 3.033221 3.427532 3.982334 18 C 2.437348 3.110056 3.829603 2.777508 3.347837 19 H 2.814950 3.423112 3.976175 2.822463 3.030467 20 O 2.272438 4.562842 5.401484 4.561957 5.400270 21 C 3.414506 3.878370 4.544202 4.270127 5.127451 22 C 1.202190 4.269854 5.126450 3.877169 4.541978 23 O 4.485275 4.551636 5.097417 5.196764 6.090626 16 17 18 19 20 16 C 0.000000 17 H 1.080123 0.000000 18 C 1.397828 2.215938 0.000000 19 H 2.216317 2.678953 1.079978 0.000000 20 O 2.331243 3.304782 2.330730 3.305162 0.000000 21 C 1.479635 2.217232 2.317466 3.319407 1.400184 22 C 2.317916 3.318860 1.479233 2.217387 1.400126 23 O 2.437533 2.814762 3.494123 4.465594 2.272443 21 22 23 21 C 0.000000 22 C 2.277080 0.000000 23 O 1.202103 3.414399 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.409793 -1.367693 0.102899 2 6 0 1.411719 1.366470 0.096576 3 6 0 1.034841 -0.776607 1.445814 4 1 0 0.079101 -1.178252 1.793660 5 1 0 1.782103 -1.138268 2.164395 6 6 0 1.037739 0.781689 1.442822 7 1 0 0.084449 1.188013 1.792008 8 1 0 1.788397 1.143258 2.157807 9 1 0 1.288161 2.441885 -0.008753 10 1 0 1.282483 -2.442877 0.001044 11 8 0 -1.878728 -2.242150 0.077428 12 6 0 2.333268 0.698471 -0.703811 13 1 0 2.870138 1.234161 -1.483487 14 6 0 2.331919 -0.704961 -0.700656 15 1 0 2.867911 -1.245311 -1.477720 16 6 0 -0.413212 0.698762 -1.112495 17 1 0 -0.127564 1.338797 -1.934338 18 6 0 -0.414838 -0.699066 -1.112773 19 1 0 -0.126701 -1.340155 -1.932733 20 8 0 -2.036701 0.000578 0.407872 21 6 0 -1.486072 1.138868 -0.193475 22 6 0 -1.487466 -1.138211 -0.193669 23 8 0 -1.876401 2.243124 0.077290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959033 0.8573301 0.6604653 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1232554259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679310278 A.U. after 9 cycles Convg = 0.8773D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076520 -0.000043957 -0.000200036 2 6 0.000082848 0.000063571 0.000136364 3 6 0.000003694 -0.000033798 0.000017363 4 1 0.000021396 -0.000019887 0.000000852 5 1 -0.000031275 -0.000008248 0.000014209 6 6 0.000002111 -0.000011797 0.000022427 7 1 -0.000034739 -0.000032339 0.000013024 8 1 -0.000002810 0.000018112 -0.000015433 9 1 -0.000015749 -0.000067986 -0.000096337 10 1 -0.000008108 -0.000016699 0.000003661 11 8 -0.000008410 0.000012102 0.000038091 12 6 -0.000052154 -0.000023962 -0.000032861 13 1 0.000013727 0.000019185 0.000013971 14 6 -0.000120487 0.000099004 0.000095039 15 1 -0.000000460 0.000005026 0.000000307 16 6 -0.000021531 -0.000108443 0.000058365 17 1 0.000004701 0.000036302 0.000027827 18 6 0.000093299 0.000100169 -0.000038095 19 1 -0.000068600 -0.000032584 -0.000049800 20 8 -0.000001867 0.000034316 0.000075576 21 6 0.000033648 -0.000000710 -0.000012343 22 6 0.000022675 0.000002945 -0.000097078 23 8 0.000011572 0.000009676 0.000024906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200036 RMS 0.000054419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168298 RMS 0.000027490 Search for a saddle point. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 Eigenvalues --- -0.01703 0.00175 0.00543 0.00986 0.01289 Eigenvalues --- 0.01347 0.01433 0.01480 0.01545 0.01724 Eigenvalues --- 0.01755 0.01971 0.02118 0.02182 0.02196 Eigenvalues --- 0.03082 0.03301 0.04346 0.04519 0.05133 Eigenvalues --- 0.05597 0.07908 0.08106 0.08585 0.09173 Eigenvalues --- 0.09917 0.10647 0.11953 0.12033 0.13855 Eigenvalues --- 0.14419 0.15418 0.15640 0.16663 0.19455 Eigenvalues --- 0.19627 0.22400 0.23226 0.24922 0.24937 Eigenvalues --- 0.25234 0.25749 0.29386 0.30303 0.31303 Eigenvalues --- 0.32936 0.32966 0.33934 0.33957 0.34006 Eigenvalues --- 0.34082 0.34781 0.35089 0.35091 0.35277 Eigenvalues --- 0.38244 0.40539 0.41410 0.43261 0.43453 Eigenvalues --- 0.45527 0.98802 0.999361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01076 -0.00808 -0.08407 0.39783 0.15255 R6 R7 R8 R9 R10 1 -0.01337 -0.00629 -0.08415 0.40837 0.17151 R11 R12 R13 R14 R15 1 0.00112 0.00016 0.00742 -0.05797 -0.00279 R16 R17 R18 R19 R20 1 0.00021 0.00158 0.00088 -0.00976 0.00191 R21 R22 R23 R24 R25 1 -0.06479 0.25585 0.25629 0.00178 0.00039 R26 R27 R28 R29 R30 1 0.07272 0.16113 -0.03252 0.00085 0.15758 R31 R32 R33 R34 R35 1 -0.03554 -0.01048 -0.09126 -0.01116 -0.00923 R36 R37 R38 R39 A1 1 -0.00714 0.00355 -0.00643 0.00039 0.01234 A2 A3 A4 A5 A6 1 0.04473 0.01952 0.01337 0.04758 0.01790 A7 A8 A9 A10 A11 1 0.00111 -0.00863 0.01418 -0.00085 -0.00301 A12 A13 A14 A15 A16 1 -0.00431 0.01137 -0.00159 -0.00579 -0.00077 A17 A18 A19 A20 A21 1 -0.00427 -0.00012 0.00045 0.01606 -0.01897 A22 A23 A24 A25 A26 1 0.01564 0.00123 -0.02039 0.04625 0.03496 A27 A28 A29 A30 A31 1 0.01569 0.04430 0.01266 0.03059 -0.01212 A32 A33 A34 A35 A36 1 -0.00652 0.00584 0.00083 -0.00049 0.00483 A37 D1 D2 D3 D4 1 -0.00415 0.06896 0.06378 0.06108 -0.11886 D5 D6 D7 D8 D9 1 -0.12404 -0.12674 0.13115 0.14973 -0.06189 D10 D11 D12 D13 D14 1 -0.04331 -0.06516 -0.07171 -0.06760 0.12561 D15 D16 D17 D18 D19 1 0.11906 0.12317 -0.14879 -0.13517 0.04800 D20 D21 D22 D23 D24 1 0.06161 0.00139 0.00763 0.00441 -0.00889 D25 D26 D27 D28 D29 1 -0.00265 -0.00587 -0.00345 0.00279 -0.00043 D30 D31 D32 D33 D34 1 0.00437 -0.01094 0.01507 -0.00025 -0.00831 D35 D36 D37 D38 D39 1 -0.18760 0.18817 0.00889 0.15353 0.16161 D40 D41 D42 D43 D44 1 -0.03098 -0.02290 0.00546 0.01576 -0.16409 D45 D46 D47 D48 D49 1 -0.15378 0.04290 0.03561 -0.02817 -0.03730 RFO step: Lambda0=8.128184115D-09 Lambda=-9.02564734D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064051 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 0.00005 0.00000 0.00026 0.00026 2.86205 R2 2.05503 -0.00001 0.00000 0.00002 0.00002 2.05505 R3 2.62885 0.00017 0.00000 0.00049 0.00049 2.62933 R4 4.33164 -0.00003 0.00000 -0.00186 -0.00186 4.32978 R5 4.81986 -0.00002 0.00000 -0.00116 -0.00116 4.81871 R6 2.86230 -0.00002 0.00000 -0.00019 -0.00019 2.86211 R7 2.05527 -0.00007 0.00000 -0.00022 -0.00022 2.05505 R8 2.62943 0.00006 0.00000 -0.00004 -0.00004 2.62939 R9 4.32498 0.00001 0.00000 0.00217 0.00217 4.32715 R10 4.81594 0.00000 0.00000 0.00172 0.00172 4.81766 R11 2.06643 0.00002 0.00000 0.00004 0.00004 2.06647 R12 2.07488 -0.00003 0.00000 -0.00008 -0.00008 2.07479 R13 2.94476 0.00004 0.00000 0.00010 0.00010 2.94487 R14 5.31495 -0.00002 0.00000 -0.00106 -0.00105 5.31389 R15 5.27320 0.00000 0.00000 -0.00010 -0.00010 5.27310 R16 4.78262 -0.00001 0.00000 -0.00123 -0.00123 4.78139 R17 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06645 R18 2.07476 0.00001 0.00000 0.00004 0.00004 2.07480 R19 5.28621 -0.00003 0.00000 -0.00189 -0.00189 5.28432 R20 4.78481 -0.00001 0.00000 -0.00043 -0.00043 4.78439 R21 5.31092 -0.00001 0.00000 -0.00099 -0.00099 5.30993 R22 5.05352 -0.00003 0.00000 0.00051 0.00051 5.05404 R23 5.05740 0.00001 0.00000 -0.00159 -0.00159 5.05581 R24 2.27181 -0.00003 0.00000 -0.00006 -0.00006 2.27175 R25 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R26 2.65211 0.00003 0.00000 0.00007 0.00007 2.65218 R27 5.24724 0.00001 0.00000 0.00103 0.00103 5.24827 R28 5.33824 0.00000 0.00000 0.00022 0.00022 5.33846 R29 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R30 5.24873 0.00002 0.00000 -0.00032 -0.00032 5.24841 R31 5.33368 0.00002 0.00000 0.00112 0.00112 5.33480 R32 2.04114 0.00001 0.00000 0.00002 0.00002 2.04116 R33 2.64151 0.00008 0.00000 0.00017 0.00017 2.64169 R34 2.79610 0.00000 0.00000 -0.00015 -0.00015 2.79596 R35 2.04086 0.00008 0.00000 0.00024 0.00024 2.04110 R36 2.79535 0.00002 0.00000 0.00019 0.00019 2.79554 R37 2.64597 -0.00002 0.00000 -0.00002 -0.00002 2.64594 R38 2.64585 0.00006 0.00000 0.00009 0.00009 2.64594 R39 2.27165 0.00003 0.00000 0.00005 0.00005 2.27170 A1 2.02636 0.00004 0.00000 0.00013 0.00013 2.02649 A2 2.08334 -0.00006 0.00000 -0.00034 -0.00034 2.08300 A3 2.08807 0.00003 0.00000 0.00012 0.00012 2.08819 A4 2.02615 0.00001 0.00000 0.00021 0.00021 2.02636 A5 2.08224 -0.00001 0.00000 0.00012 0.00012 2.08236 A6 2.08775 0.00001 0.00000 0.00028 0.00028 2.08803 A7 1.93384 0.00001 0.00000 0.00040 0.00040 1.93424 A8 1.85801 -0.00002 0.00000 -0.00035 -0.00035 1.85766 A9 1.96942 0.00004 0.00000 0.00020 0.00020 1.96962 A10 1.83969 0.00001 0.00000 -0.00004 -0.00004 1.83966 A11 1.94930 -0.00002 0.00000 -0.00001 -0.00001 1.94929 A12 1.90644 -0.00002 0.00000 -0.00025 -0.00025 1.90619 A13 1.96952 0.00002 0.00000 0.00002 0.00002 1.96954 A14 1.93436 -0.00002 0.00000 -0.00019 -0.00019 1.93417 A15 1.85756 -0.00001 0.00000 0.00004 0.00004 1.85760 A16 1.94909 0.00001 0.00000 0.00018 0.00018 1.94928 A17 1.90640 -0.00001 0.00000 -0.00012 -0.00012 1.90629 A18 1.83974 0.00001 0.00000 0.00006 0.00006 1.83981 A19 2.09762 -0.00002 0.00000 -0.00007 -0.00007 2.09755 A20 2.06934 0.00003 0.00000 0.00013 0.00013 2.06947 A21 2.08815 0.00000 0.00000 0.00007 0.00007 2.08823 A22 2.06955 0.00000 0.00000 0.00005 0.00005 2.06960 A23 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 A24 2.08829 0.00000 0.00000 -0.00002 -0.00002 2.08827 A25 2.20522 0.00001 0.00000 0.00043 0.00043 2.20565 A26 2.08070 -0.00001 0.00000 0.00018 0.00018 2.08088 A27 1.87205 0.00002 0.00000 0.00026 0.00026 1.87231 A28 2.20614 0.00000 0.00000 -0.00027 -0.00027 2.20587 A29 1.87297 -0.00002 0.00000 -0.00024 -0.00024 1.87272 A30 2.08171 0.00001 0.00000 -0.00029 -0.00029 2.08142 A31 1.89910 0.00003 0.00000 0.00012 0.00011 1.89921 A32 1.88608 -0.00001 0.00000 -0.00011 -0.00011 1.88597 A33 2.27650 0.00000 0.00000 0.00006 0.00006 2.27656 A34 2.12041 0.00001 0.00000 0.00004 0.00004 2.12045 A35 2.27670 0.00001 0.00000 -0.00003 -0.00003 2.27667 A36 2.12037 0.00001 0.00000 0.00006 0.00006 2.12043 A37 1.88592 -0.00002 0.00000 -0.00003 -0.00003 1.88590 D1 -0.78823 0.00001 0.00000 0.00019 0.00019 -0.78805 D2 1.20342 0.00001 0.00000 0.00015 0.00015 1.20357 D3 -2.98875 0.00000 0.00000 -0.00027 -0.00027 -2.98903 D4 2.78671 -0.00002 0.00000 0.00038 0.00038 2.78709 D5 -1.50483 -0.00001 0.00000 0.00034 0.00034 -1.50449 D6 0.58619 -0.00003 0.00000 -0.00008 -0.00008 0.58611 D7 -0.62053 0.00002 0.00000 0.00004 0.00004 -0.62048 D8 2.77345 0.00002 0.00000 -0.00018 -0.00018 2.77327 D9 2.96983 -0.00001 0.00000 0.00024 0.00024 2.97007 D10 0.08062 -0.00001 0.00000 0.00002 0.00002 0.08064 D11 2.98889 -0.00002 0.00000 -0.00122 -0.00122 2.98767 D12 0.78816 -0.00003 0.00000 -0.00132 -0.00132 0.78683 D13 -1.20356 -0.00002 0.00000 -0.00133 -0.00133 -1.20489 D14 -0.59001 0.00000 0.00000 0.00029 0.00029 -0.58973 D15 -2.79074 -0.00001 0.00000 0.00018 0.00018 -2.79056 D16 1.50072 -0.00001 0.00000 0.00018 0.00018 1.50090 D17 -2.77251 0.00001 0.00000 0.00026 0.00026 -2.77225 D18 0.62225 -0.00001 0.00000 -0.00035 -0.00035 0.62190 D19 -0.08376 0.00003 0.00000 0.00180 0.00180 -0.08196 D20 -2.97218 0.00000 0.00000 0.00119 0.00119 -2.97099 D21 0.00239 0.00001 0.00000 -0.00016 -0.00016 0.00223 D22 2.19519 0.00000 0.00000 -0.00025 -0.00025 2.19494 D23 -2.05998 0.00001 0.00000 -0.00014 -0.00014 -2.06012 D24 -2.18981 -0.00002 0.00000 -0.00085 -0.00085 -2.19066 D25 0.00299 -0.00002 0.00000 -0.00094 -0.00094 0.00205 D26 2.03101 -0.00001 0.00000 -0.00083 -0.00083 2.03018 D27 2.06527 -0.00001 0.00000 -0.00064 -0.00064 2.06463 D28 -2.02511 -0.00001 0.00000 -0.00073 -0.00073 -2.02584 D29 0.00291 0.00000 0.00000 -0.00062 -0.00062 0.00229 D30 -0.00049 0.00002 0.00000 0.00030 0.00030 -0.00019 D31 2.89008 0.00002 0.00000 0.00053 0.00053 2.89061 D32 -2.89031 -0.00001 0.00000 -0.00028 -0.00028 -2.89059 D33 0.00025 0.00000 0.00000 -0.00005 -0.00005 0.00020 D34 0.00513 -0.00004 0.00000 -0.00235 -0.00235 0.00278 D35 -2.61320 -0.00001 0.00000 -0.00068 -0.00068 -2.61388 D36 2.61761 0.00000 0.00000 -0.00063 -0.00063 2.61698 D37 -0.00072 0.00002 0.00000 0.00104 0.00104 0.00032 D38 2.73206 0.00002 0.00000 0.00081 0.00081 2.73286 D39 -0.43078 0.00002 0.00000 0.00042 0.00042 -0.43036 D40 0.07500 -0.00002 0.00000 -0.00085 -0.00085 0.07415 D41 -3.08783 -0.00002 0.00000 -0.00124 -0.00124 -3.08907 D42 3.08926 -0.00002 0.00000 -0.00119 -0.00119 3.08807 D43 -0.07380 -0.00001 0.00000 -0.00088 -0.00088 -0.07468 D44 0.42688 0.00000 0.00000 0.00033 0.00033 0.42721 D45 -2.73618 0.00001 0.00000 0.00064 0.00064 -2.73554 D46 -0.12247 0.00001 0.00000 0.00029 0.00029 -0.12218 D47 3.03808 0.00001 0.00000 0.00064 0.00064 3.03872 D48 -3.03874 0.00001 0.00000 0.00063 0.00063 -3.03811 D49 0.12201 0.00001 0.00000 0.00036 0.00036 0.12237 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002066 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-4.472362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013360 0.045789 -0.010496 2 6 0 0.011874 0.045439 2.724049 3 6 0 1.408017 0.001238 0.578363 4 1 0 1.973326 -0.843661 0.175403 5 1 0 1.926897 0.898546 0.216338 6 6 0 1.407268 0.002807 2.136720 7 1 0 1.973916 -0.840116 2.541905 8 1 0 1.923729 0.901998 2.497540 9 1 0 -0.059362 -0.101140 3.799256 10 1 0 -0.057105 -0.101479 -1.085657 11 8 0 0.772435 -3.153773 -0.886921 12 6 0 -0.986247 0.749910 2.058080 13 1 0 -1.870164 1.085765 2.595652 14 6 0 -0.985504 0.749961 0.654608 15 1 0 -1.868763 1.086024 0.116085 16 6 0 -0.729499 -2.015463 2.055944 17 1 0 -1.594894 -1.933700 2.697115 18 6 0 -0.730466 -2.015642 0.658023 19 1 0 -1.596351 -1.931651 0.017856 20 8 0 1.133589 -3.228769 1.355434 21 6 0 0.419466 -2.837965 2.494640 22 6 0 0.417310 -2.838396 0.217439 23 8 0 0.776996 -3.152383 3.598465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734545 0.000000 3 C 1.514533 2.560301 0.000000 4 H 2.160358 3.336674 1.093529 0.000000 5 H 2.107195 3.268596 1.097934 1.743306 0.000000 6 C 2.560344 1.514562 1.558358 2.209908 2.181795 7 H 3.338167 2.160323 2.209890 2.366505 2.904034 8 H 3.266933 2.107176 2.181873 2.905531 2.281207 9 H 3.813278 1.087488 3.540880 4.220837 4.216859 10 H 1.087486 3.813162 2.219482 2.502749 2.575171 11 O 3.403163 4.883904 3.536258 2.811990 4.355600 12 C 2.402916 1.391416 2.912486 3.852663 3.449712 13 H 3.379530 2.154258 3.999016 4.934846 4.484848 14 C 1.391384 2.402852 2.509052 3.394693 2.948938 15 H 2.154181 3.379510 3.482492 4.299866 3.801609 16 C 3.011772 2.289829 3.289271 3.494970 4.351096 17 H 3.719679 2.549396 4.153380 4.503266 5.155470 18 C 2.291221 3.011243 2.940623 2.986127 3.968520 19 H 2.549950 3.717359 3.616139 3.735122 4.523570 20 O 3.720673 3.721799 3.333481 2.790407 4.354492 21 C 3.841441 2.921093 3.565168 3.430829 4.628663 22 C 2.921242 3.842393 3.029074 2.530201 4.030333 23 O 4.882217 3.402364 4.411862 4.298692 5.401025 6 7 8 9 10 6 C 0.000000 7 H 1.093519 0.000000 8 H 1.097938 1.743401 0.000000 9 H 2.219422 2.502246 2.575539 0.000000 10 H 3.541042 4.222539 4.215445 4.884914 0.000000 11 O 4.416946 4.307367 5.406416 5.654265 3.169248 12 C 2.508637 3.394825 2.946899 2.148278 3.386924 13 H 3.482093 4.299867 3.799608 2.477178 4.271858 14 C 2.912087 3.853362 3.447194 3.386876 2.148348 15 H 3.998587 4.935666 4.481985 4.271889 2.477187 16 C 2.940359 2.987650 3.968149 2.674481 3.739666 17 H 3.616224 3.735830 4.523463 2.632650 4.475622 18 C 3.290985 3.499222 4.352149 3.739390 2.675417 19 H 4.153726 4.506560 5.154548 4.473488 2.633733 20 O 3.335924 2.796341 4.357977 4.144569 4.142055 21 C 3.028836 2.531788 4.031147 3.069448 4.531446 22 C 3.568766 3.437919 4.632355 4.533122 3.068199 23 O 3.534001 2.809896 4.354886 3.170156 5.651968 11 12 13 14 15 11 O 0.000000 12 C 5.196608 0.000000 13 H 6.089773 1.087700 0.000000 14 C 4.550363 1.403472 2.159408 0.000000 15 H 5.094883 2.159433 2.479567 1.087700 0.000000 16 C 3.494569 2.777267 3.348136 3.110764 3.831474 17 H 4.465214 2.824992 3.033683 3.427131 3.981890 18 C 2.437398 3.110283 3.830410 2.777340 3.348096 19 H 2.814845 3.424254 3.978041 2.823054 3.031538 20 O 2.272491 4.562598 5.401469 4.562017 5.400698 21 C 3.414568 3.878075 4.544037 4.269997 5.127495 22 C 1.202159 4.270114 5.127132 3.877540 4.542849 23 O 4.485389 4.550791 5.096566 5.196248 6.090246 16 17 18 19 20 16 C 0.000000 17 H 1.080136 0.000000 18 C 1.397921 2.216268 0.000000 19 H 2.216362 2.679260 1.080105 0.000000 20 O 2.331077 3.304834 2.330828 3.305178 0.000000 21 C 1.479556 2.217282 2.317697 3.319546 1.400174 22 C 2.317864 3.319071 1.479334 2.217398 1.400171 23 O 2.437516 2.814868 3.494398 4.465840 2.272483 21 22 23 21 C 0.000000 22 C 2.277202 0.000000 23 O 1.202130 3.414571 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.409463 -1.368169 0.102158 2 6 0 1.411967 1.366371 0.097508 3 6 0 1.034216 -0.777434 1.445300 4 1 0 0.078534 -1.179128 1.793322 5 1 0 1.781605 -1.139320 2.163567 6 6 0 1.037337 0.780919 1.443166 7 1 0 0.083990 1.187370 1.792039 8 1 0 1.787790 1.141874 2.158709 9 1 0 1.287576 2.441572 -0.007848 10 1 0 1.282264 -2.443333 -0.000160 11 8 0 -1.879605 -2.241630 0.077494 12 6 0 2.333489 0.698649 -0.703105 13 1 0 2.870892 1.234843 -1.482069 14 6 0 2.332085 -0.704821 -0.700768 15 1 0 2.868554 -1.244720 -1.477815 16 6 0 -0.413350 0.698544 -1.113087 17 1 0 -0.127033 1.338517 -1.934762 18 6 0 -0.414566 -0.699376 -1.112473 19 1 0 -0.127134 -1.340742 -1.932630 20 8 0 -2.036504 0.001248 0.407791 21 6 0 -1.485672 1.139266 -0.193861 22 6 0 -1.487649 -1.137935 -0.193457 23 8 0 -1.875260 2.243756 0.077134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958562 0.8574088 0.6604771 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1224888044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679310755 A.U. after 8 cycles Convg = 0.4094D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002156 -0.000044251 0.000004562 2 6 0.000027963 0.000029264 0.000040427 3 6 0.000005504 0.000033053 -0.000011768 4 1 -0.000018499 -0.000012654 -0.000003977 5 1 0.000001324 0.000008638 0.000006284 6 6 -0.000007038 -0.000018873 0.000006456 7 1 -0.000015885 -0.000029902 -0.000006556 8 1 -0.000005260 0.000002996 -0.000011022 9 1 -0.000012245 -0.000028188 -0.000019113 10 1 -0.000005656 -0.000005849 0.000017510 11 8 0.000012874 0.000022967 0.000022212 12 6 -0.000035892 -0.000013481 -0.000049554 13 1 -0.000001179 -0.000000770 -0.000000135 14 6 0.000017068 0.000038903 0.000030243 15 1 0.000000995 -0.000003078 -0.000001623 16 6 0.000023026 -0.000042361 0.000006766 17 1 0.000005661 0.000037592 0.000001280 18 6 -0.000020933 0.000031386 -0.000012725 19 1 -0.000003905 -0.000032367 -0.000001521 20 8 0.000022350 0.000011145 0.000030722 21 6 0.000018741 0.000035387 -0.000025666 22 6 -0.000011151 -0.000010743 -0.000022419 23 8 -0.000000020 -0.000008816 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049554 RMS 0.000020710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029528 RMS 0.000007732 Search for a saddle point. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 15 Eigenvalues --- -0.01689 0.00011 0.00444 0.00964 0.01236 Eigenvalues --- 0.01323 0.01413 0.01443 0.01502 0.01620 Eigenvalues --- 0.01780 0.01983 0.02150 0.02194 0.02211 Eigenvalues --- 0.03100 0.03403 0.04374 0.04552 0.05164 Eigenvalues --- 0.05602 0.07914 0.08122 0.08605 0.09173 Eigenvalues --- 0.09947 0.10652 0.11963 0.12038 0.13867 Eigenvalues --- 0.14423 0.15421 0.15640 0.16672 0.19456 Eigenvalues --- 0.19622 0.22398 0.23231 0.24921 0.24934 Eigenvalues --- 0.25237 0.25756 0.29389 0.30306 0.31292 Eigenvalues --- 0.32938 0.32969 0.33938 0.33957 0.34007 Eigenvalues --- 0.34082 0.34792 0.35089 0.35091 0.35275 Eigenvalues --- 0.38245 0.40549 0.41400 0.43258 0.43407 Eigenvalues --- 0.45545 0.98802 0.999301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01296 -0.00880 -0.08693 0.39567 0.15937 R6 R7 R8 R9 R10 1 -0.01272 -0.00546 -0.08379 0.41182 0.16649 R11 R12 R13 R14 R15 1 0.00040 0.00089 0.00675 -0.06171 -0.00778 R16 R17 R18 R19 R20 1 0.00525 0.00186 0.00047 -0.00778 -0.00302 R21 R22 R23 R24 R25 1 -0.06410 0.25441 0.24997 0.00157 0.00036 R26 R27 R28 R29 R30 1 0.07065 0.16390 -0.03453 0.00068 0.15837 R31 R32 R33 R34 R35 1 -0.03038 -0.01047 -0.09277 -0.01180 -0.01074 R36 R37 R38 R39 A1 1 -0.00688 0.00276 -0.00628 0.00042 0.01141 A2 A3 A4 A5 A6 1 0.04463 0.01753 0.01460 0.04813 0.01828 A7 A8 A9 A10 A11 1 -0.00297 -0.00469 0.01204 0.00036 -0.00304 A12 A13 A14 A15 A16 1 -0.00264 0.01149 0.00042 -0.00627 -0.00171 A17 A18 A19 A20 A21 1 -0.00577 0.00066 0.00120 0.01551 -0.01915 A22 A23 A24 A25 A26 1 0.01473 0.00051 -0.02017 0.04422 0.03711 A27 A28 A29 A30 A31 1 0.01574 0.04594 0.01209 0.03092 -0.01375 A32 A33 A34 A35 A36 1 -0.00538 0.00587 -0.00023 -0.00064 0.00383 A37 D1 D2 D3 D4 1 -0.00313 0.06656 0.06295 0.06362 -0.11340 D5 D6 D7 D8 D9 1 -0.11701 -0.11633 0.12119 0.14599 -0.06399 D10 D11 D12 D13 D14 1 -0.03918 -0.06613 -0.07311 -0.07065 0.13061 D15 D16 D17 D18 D19 1 0.12362 0.12608 -0.15284 -0.13927 0.05035 D20 D21 D22 D23 D24 1 0.06392 -0.00582 0.00246 -0.00128 -0.00891 D25 D26 D27 D28 D29 1 -0.00064 -0.00438 -0.00596 0.00231 -0.00143 D30 D31 D32 D33 D34 1 0.01016 -0.01149 0.02068 -0.00097 -0.01128 D35 D36 D37 D38 D39 1 -0.19259 0.18710 0.00579 0.15638 0.17059 D40 D41 D42 D43 D44 1 -0.02839 -0.01417 0.01496 0.01839 -0.15695 D45 D46 D47 D48 D49 1 -0.15352 0.04209 0.02931 -0.03543 -0.03843 RFO step: Lambda0=3.771966298D-10 Lambda=-6.39781445D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01472324 RMS(Int)= 0.00014416 Iteration 2 RMS(Cart)= 0.00015034 RMS(Int)= 0.00006855 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00001 0.00000 0.00128 0.00125 2.86330 R2 2.05505 -0.00001 0.00000 -0.00036 -0.00034 2.05471 R3 2.62933 0.00000 0.00000 0.00310 0.00311 2.63244 R4 4.32978 0.00000 0.00000 -0.07189 -0.07195 4.25783 R5 4.81871 0.00001 0.00000 -0.02961 -0.02960 4.78911 R6 2.86211 0.00000 0.00000 -0.00146 -0.00145 2.86066 R7 2.05505 -0.00001 0.00000 0.00013 0.00014 2.05520 R8 2.62939 0.00002 0.00000 -0.00008 -0.00004 2.62936 R9 4.32715 0.00000 0.00000 0.06641 0.06631 4.39346 R10 4.81766 -0.00001 0.00000 0.03837 0.03839 4.85605 R11 2.06647 0.00000 0.00000 -0.00040 -0.00040 2.06607 R12 2.07479 0.00000 0.00000 -0.00009 -0.00009 2.07471 R13 2.94487 0.00000 0.00000 -0.00037 -0.00043 2.94444 R14 5.31389 -0.00001 0.00000 -0.02512 -0.02516 5.28873 R15 5.27310 0.00000 0.00000 -0.01375 -0.01367 5.25944 R16 4.78139 0.00000 0.00000 -0.00286 -0.00287 4.77852 R17 2.06645 0.00000 0.00000 0.00021 0.00022 2.06667 R18 2.07480 0.00000 0.00000 0.00010 0.00010 2.07490 R19 5.28432 -0.00001 0.00000 -0.02558 -0.02549 5.25883 R20 4.78439 -0.00001 0.00000 -0.02462 -0.02464 4.75975 R21 5.30993 -0.00001 0.00000 -0.01203 -0.01207 5.29787 R22 5.05404 -0.00001 0.00000 0.05283 0.05281 5.10684 R23 5.05581 -0.00001 0.00000 -0.07688 -0.07691 4.97889 R24 2.27175 -0.00002 0.00000 -0.00080 -0.00079 2.27096 R25 2.05546 0.00000 0.00000 -0.00005 -0.00005 2.05541 R26 2.65218 -0.00003 0.00000 -0.00247 -0.00239 2.64979 R27 5.24827 0.00001 0.00000 0.03874 0.03871 5.28699 R28 5.33846 0.00000 0.00000 0.02135 0.02143 5.35989 R29 2.05546 0.00000 0.00000 -0.00021 -0.00021 2.05524 R30 5.24841 0.00000 0.00000 -0.02737 -0.02741 5.22100 R31 5.33480 0.00001 0.00000 0.00640 0.00648 5.34128 R32 2.04116 0.00001 0.00000 0.00007 0.00004 2.04120 R33 2.64169 0.00000 0.00000 0.00066 0.00065 2.64234 R34 2.79596 0.00000 0.00000 -0.00560 -0.00561 2.79035 R35 2.04110 0.00000 0.00000 0.00023 0.00021 2.04131 R36 2.79554 0.00001 0.00000 0.00612 0.00612 2.80165 R37 2.64594 -0.00002 0.00000 0.00314 0.00310 2.64905 R38 2.64594 0.00002 0.00000 -0.00314 -0.00317 2.64277 R39 2.27170 0.00001 0.00000 0.00034 0.00036 2.27205 A1 2.02649 0.00000 0.00000 -0.00228 -0.00241 2.02408 A2 2.08300 0.00000 0.00000 -0.00840 -0.00868 2.07432 A3 2.08819 0.00000 0.00000 -0.00236 -0.00250 2.08569 A4 2.02636 0.00001 0.00000 0.00441 0.00425 2.03061 A5 2.08236 -0.00001 0.00000 0.00612 0.00590 2.08827 A6 2.08803 0.00000 0.00000 0.00304 0.00287 2.09089 A7 1.93424 -0.00001 0.00000 -0.00159 -0.00152 1.93272 A8 1.85766 0.00001 0.00000 0.00041 0.00046 1.85813 A9 1.96962 0.00000 0.00000 -0.00104 -0.00120 1.96842 A10 1.83966 0.00000 0.00000 0.00304 0.00303 1.84269 A11 1.94929 0.00000 0.00000 -0.00127 -0.00126 1.94803 A12 1.90619 0.00000 0.00000 0.00089 0.00093 1.90711 A13 1.96954 0.00000 0.00000 -0.00041 -0.00053 1.96901 A14 1.93417 0.00000 0.00000 0.00020 0.00027 1.93444 A15 1.85760 0.00000 0.00000 0.00147 0.00151 1.85911 A16 1.94928 0.00000 0.00000 0.00101 0.00101 1.95029 A17 1.90629 -0.00001 0.00000 -0.00173 -0.00170 1.90459 A18 1.83981 0.00000 0.00000 -0.00059 -0.00059 1.83922 A19 2.09755 0.00000 0.00000 0.00002 0.00001 2.09756 A20 2.06947 0.00000 0.00000 0.00115 0.00115 2.07062 A21 2.08823 0.00000 0.00000 0.00053 0.00053 2.08875 A22 2.06960 0.00001 0.00000 -0.00261 -0.00267 2.06693 A23 2.09747 -0.00001 0.00000 -0.00003 -0.00002 2.09744 A24 2.08827 0.00000 0.00000 0.00040 0.00041 2.08868 A25 2.20565 -0.00001 0.00000 0.00382 0.00358 2.20923 A26 2.08088 0.00001 0.00000 0.00670 0.00655 2.08743 A27 1.87231 0.00000 0.00000 0.00390 0.00388 1.87619 A28 2.20587 0.00001 0.00000 -0.00358 -0.00382 2.20205 A29 1.87272 -0.00001 0.00000 -0.00473 -0.00473 1.86799 A30 2.08142 0.00000 0.00000 -0.00564 -0.00579 2.07563 A31 1.89921 -0.00001 0.00000 -0.00090 -0.00090 1.89831 A32 1.88597 0.00001 0.00000 0.00011 0.00010 1.88607 A33 2.27656 0.00000 0.00000 0.00291 0.00289 2.27945 A34 2.12045 -0.00001 0.00000 -0.00284 -0.00286 2.11760 A35 2.27667 0.00000 0.00000 -0.00301 -0.00304 2.27363 A36 2.12043 -0.00001 0.00000 0.00126 0.00123 2.12166 A37 1.88590 0.00000 0.00000 0.00152 0.00151 1.88740 D1 -0.78805 0.00000 0.00000 0.00094 0.00091 -0.78713 D2 1.20357 0.00000 0.00000 0.00396 0.00399 1.20756 D3 -2.98903 0.00000 0.00000 0.00472 0.00473 -2.98429 D4 2.78709 0.00001 0.00000 0.03266 0.03258 2.81967 D5 -1.50449 0.00001 0.00000 0.03568 0.03566 -1.46883 D6 0.58611 0.00001 0.00000 0.03644 0.03640 0.62251 D7 -0.62048 -0.00001 0.00000 -0.02562 -0.02554 -0.64602 D8 2.77327 -0.00001 0.00000 -0.01571 -0.01566 2.75761 D9 2.97007 0.00000 0.00000 0.00728 0.00731 2.97738 D10 0.08064 0.00000 0.00000 0.01720 0.01719 0.09782 D11 2.98767 0.00000 0.00000 -0.00562 -0.00565 2.98202 D12 0.78683 0.00000 0.00000 -0.00682 -0.00681 0.78002 D13 -1.20489 -0.00001 0.00000 -0.00703 -0.00707 -1.21196 D14 -0.58973 0.00001 0.00000 0.02737 0.02740 -0.56233 D15 -2.79056 0.00001 0.00000 0.02617 0.02625 -2.76432 D16 1.50090 0.00000 0.00000 0.02596 0.02598 1.52688 D17 -2.77225 0.00000 0.00000 -0.00835 -0.00838 -2.78064 D18 0.62190 -0.00001 0.00000 -0.01599 -0.01606 0.60585 D19 -0.08196 0.00001 0.00000 0.02619 0.02620 -0.05576 D20 -2.97099 0.00001 0.00000 0.01856 0.01853 -2.95246 D21 0.00223 -0.00001 0.00000 -0.03598 -0.03598 -0.03375 D22 2.19494 -0.00001 0.00000 -0.03522 -0.03523 2.15971 D23 -2.06012 -0.00001 0.00000 -0.03641 -0.03640 -2.09652 D24 -2.19066 0.00000 0.00000 -0.03199 -0.03198 -2.22264 D25 0.00205 0.00001 0.00000 -0.03123 -0.03123 -0.02918 D26 2.03018 0.00000 0.00000 -0.03243 -0.03241 1.99777 D27 2.06463 0.00000 0.00000 -0.03552 -0.03553 2.02910 D28 -2.02584 0.00000 0.00000 -0.03476 -0.03478 -2.06062 D29 0.00229 0.00000 0.00000 -0.03595 -0.03596 -0.03367 D30 -0.00019 0.00001 0.00000 0.01612 0.01613 0.01594 D31 2.89061 0.00000 0.00000 0.00620 0.00624 2.89685 D32 -2.89059 0.00001 0.00000 0.00860 0.00857 -2.88202 D33 0.00020 0.00000 0.00000 -0.00132 -0.00132 -0.00112 D34 0.00278 -0.00001 0.00000 -0.05074 -0.05074 -0.04796 D35 -2.61388 -0.00001 0.00000 -0.02169 -0.02177 -2.63565 D36 2.61698 0.00000 0.00000 -0.02065 -0.02057 2.59641 D37 0.00032 0.00000 0.00000 0.00840 0.00839 0.00871 D38 2.73286 0.00001 0.00000 0.01992 0.02003 2.75289 D39 -0.43036 0.00001 0.00000 0.02948 0.02955 -0.40080 D40 0.07415 0.00000 0.00000 -0.00667 -0.00666 0.06749 D41 -3.08907 0.00001 0.00000 0.00288 0.00287 -3.08621 D42 3.08807 0.00001 0.00000 0.00523 0.00524 3.09331 D43 -0.07468 0.00000 0.00000 -0.00760 -0.00761 -0.08229 D44 0.42721 0.00001 0.00000 0.03112 0.03105 0.45827 D45 -2.73554 0.00000 0.00000 0.01830 0.01820 -2.71733 D46 -0.12218 0.00000 0.00000 0.00192 0.00187 -0.12031 D47 3.03872 -0.00001 0.00000 -0.00668 -0.00668 3.03204 D48 -3.03811 -0.00001 0.00000 -0.00819 -0.00820 -3.04631 D49 0.12237 0.00000 0.00000 0.00332 0.00337 0.12574 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.067162 0.001800 NO RMS Displacement 0.014735 0.001200 NO Predicted change in Energy=-3.239453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007557 0.017121 -0.000629 2 6 0 0.016079 0.069124 2.731123 3 6 0 1.405568 -0.001518 0.583351 4 1 0 1.982037 -0.838857 0.180996 5 1 0 1.907306 0.904254 0.218393 6 6 0 1.408664 0.001307 2.141473 7 1 0 1.961751 -0.850536 2.547054 8 1 0 1.942585 0.891825 2.498530 9 1 0 -0.060867 -0.080184 3.805636 10 1 0 -0.061898 -0.137020 -1.074708 11 8 0 0.780640 -3.125787 -0.895659 12 6 0 -0.984382 0.761196 2.055775 13 1 0 -1.866321 1.107095 2.590165 14 6 0 -0.984576 0.743814 0.653677 15 1 0 -1.867011 1.075367 0.111248 16 6 0 -0.732447 -2.025191 2.053771 17 1 0 -1.594208 -1.933208 2.698477 18 6 0 -0.732097 -2.007459 0.655618 19 1 0 -1.601982 -1.940330 0.018704 20 8 0 1.137444 -3.221421 1.345516 21 6 0 0.419344 -2.840903 2.487718 22 6 0 0.420381 -2.827465 0.211320 23 8 0 0.776263 -3.167886 3.588291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732260 0.000000 3 C 1.515194 2.559022 0.000000 4 H 2.159689 3.345530 1.093318 0.000000 5 H 2.108085 3.253919 1.097888 1.745113 0.000000 6 C 2.559678 1.513796 1.558128 2.208643 2.182245 7 H 3.326017 2.159929 2.210498 2.366174 2.916318 8 H 3.279517 2.107691 2.180450 2.892712 2.280443 9 H 3.808123 1.087563 3.541150 4.229309 4.208460 10 H 1.087304 3.812207 2.218327 2.499407 2.575680 11 O 3.358066 4.893420 3.512700 2.798675 4.330325 12 C 2.401331 1.391395 2.908888 3.856762 3.429037 13 H 3.378117 2.154225 3.995195 4.939705 4.461693 14 C 1.393028 2.402561 2.504646 3.395448 2.928855 15 H 2.155553 3.379689 3.477404 4.299336 3.779713 16 C 2.989850 2.324920 3.290668 3.504725 4.349546 17 H 3.695214 2.569713 4.147751 4.508308 5.144182 18 C 2.253147 3.029799 2.932343 2.992895 3.954198 19 H 2.534286 3.743427 3.622592 3.752968 4.521796 20 O 3.684685 3.742333 3.319723 2.783173 4.345605 21 C 3.811789 2.947902 3.558281 3.430913 4.624940 22 C 2.882189 3.860453 3.015788 2.528685 4.017054 23 O 4.859580 3.433781 4.410394 4.299759 5.405348 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 H 1.097991 1.743142 0.000000 9 H 2.221621 2.503688 2.582082 0.000000 10 H 3.539140 4.209682 4.224275 4.880675 0.000000 11 O 4.404237 4.292326 5.386264 5.664451 3.110411 12 C 2.512259 3.393926 2.963145 2.150073 3.384922 13 H 3.485630 4.299804 3.816085 2.479248 4.270253 14 C 2.914181 3.848073 3.463186 3.386305 2.148143 15 H 4.000683 4.929672 4.499536 4.271529 2.476855 16 C 2.949362 2.980242 3.982786 2.702425 3.715132 17 H 3.615223 3.720208 4.530970 2.647760 4.450976 18 C 3.290252 3.488956 4.353860 3.753338 2.634718 19 H 4.164144 4.503376 5.170551 4.491774 2.611386 20 O 3.330628 2.782853 4.347009 4.165995 4.099931 21 C 3.029323 2.518750 4.031581 3.096624 4.498161 22 C 3.564287 3.426328 4.624019 4.549534 3.020754 23 O 3.540762 2.803510 4.362240 3.206544 5.624253 11 12 13 14 15 11 O 0.000000 12 C 5.189885 0.000000 13 H 6.088897 1.087674 0.000000 14 C 4.526615 1.402206 2.158572 0.000000 15 H 5.066914 2.158454 2.479120 1.087588 0.000000 16 C 3.492833 2.797754 3.374108 3.113073 3.830677 17 H 4.469895 2.836330 3.054378 3.423348 3.977399 18 C 2.438339 3.112802 3.837887 2.762834 3.329892 19 H 2.813940 3.439380 3.996134 2.826484 3.028735 20 O 2.271413 4.568135 5.413669 4.550242 5.386330 21 C 3.414518 3.890005 4.563053 4.264375 5.119785 22 C 1.201743 4.272454 5.135044 3.863110 4.524851 23 O 4.484150 4.570138 5.123960 5.197491 6.089493 16 17 18 19 20 16 C 0.000000 17 H 1.080157 0.000000 18 C 1.398265 2.218562 0.000000 19 H 2.214676 2.679794 1.080215 0.000000 20 O 2.330039 3.309368 2.333420 3.302435 0.000000 21 C 1.476590 2.218720 2.318843 3.315542 1.401816 22 C 2.316740 3.323284 1.482572 2.216769 1.398492 23 O 2.436536 2.816971 3.496042 4.461490 2.272303 21 22 23 21 C 0.000000 22 C 2.276438 0.000000 23 O 1.202319 3.412693 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.374080 -1.363925 0.091435 2 6 0 1.439887 1.367492 0.108020 3 6 0 1.024083 -0.775642 1.443189 4 1 0 0.070298 -1.171392 1.802382 5 1 0 1.780576 -1.144341 2.148270 6 6 0 1.035990 0.782440 1.444493 7 1 0 0.078877 1.194623 1.776271 8 1 0 1.774541 1.135925 2.176049 9 1 0 1.320254 2.442618 -0.004163 10 1 0 1.234294 -2.437295 -0.011354 11 8 0 -1.868135 -2.238361 0.088719 12 6 0 2.347590 0.685129 -0.695993 13 1 0 2.898490 1.214845 -1.469909 14 6 0 2.321847 -0.716839 -0.698212 15 1 0 2.852093 -1.263836 -1.474410 16 6 0 -0.417748 0.700062 -1.120385 17 1 0 -0.117477 1.341627 -1.935842 18 6 0 -0.409510 -0.698162 -1.113653 19 1 0 -0.139565 -1.338071 -1.941005 20 8 0 -2.032376 0.004395 0.408703 21 6 0 -1.483337 1.142203 -0.198783 22 6 0 -1.485017 -1.134221 -0.191072 23 8 0 -1.879437 2.245725 0.067513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964681 0.8590848 0.6617388 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5106801905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679237409 A.U. after 12 cycles Convg = 0.5503D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112322 0.000851583 -0.000932257 2 6 -0.000749857 -0.001242747 -0.000670562 3 6 -0.000190383 -0.000790851 0.000118674 4 1 0.000300401 0.000053020 0.000052134 5 1 -0.000174418 -0.000159072 -0.000019479 6 6 0.000117577 0.000550379 0.000286817 7 1 -0.000111244 0.000147932 0.000099296 8 1 0.000085982 0.000031000 0.000120579 9 1 0.000188652 0.000473459 -0.000089636 10 1 0.000051999 0.000037340 -0.000176294 11 8 -0.000209944 -0.000593606 -0.000506646 12 6 0.000820085 0.000104405 0.001094265 13 1 0.000012396 -0.000027260 0.000069337 14 6 -0.000687855 -0.000594759 -0.000279214 15 1 -0.000117764 0.000035902 0.000021676 16 6 -0.000168446 0.000953692 0.000499596 17 1 0.000159365 -0.000324630 -0.000089288 18 6 0.001011734 -0.000369550 0.000194361 19 1 -0.000141500 0.000398515 -0.000122159 20 8 -0.000447783 0.000149767 -0.000503727 21 6 -0.000755247 -0.000880916 0.000410084 22 6 0.000686956 0.000736747 0.000284775 23 8 0.000206972 0.000459652 0.000137667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242747 RMS 0.000470864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000712380 RMS 0.000212336 Search for a saddle point. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 10 11 12 13 14 15 16 Eigenvalues --- -0.01812 0.00103 0.00382 0.00981 0.01186 Eigenvalues --- 0.01319 0.01417 0.01444 0.01513 0.01658 Eigenvalues --- 0.01786 0.01978 0.02165 0.02192 0.02225 Eigenvalues --- 0.03104 0.03428 0.04385 0.04576 0.05181 Eigenvalues --- 0.05607 0.07919 0.08118 0.08617 0.09166 Eigenvalues --- 0.09924 0.10659 0.11824 0.12198 0.13797 Eigenvalues --- 0.14488 0.15410 0.15641 0.16668 0.19375 Eigenvalues --- 0.19671 0.22395 0.23223 0.24908 0.24921 Eigenvalues --- 0.25239 0.25742 0.29385 0.30298 0.31327 Eigenvalues --- 0.32900 0.32983 0.33943 0.33957 0.34023 Eigenvalues --- 0.34078 0.34749 0.35089 0.35091 0.35306 Eigenvalues --- 0.38244 0.40520 0.41393 0.43258 0.43404 Eigenvalues --- 0.45547 0.98829 0.999701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01153 -0.00898 -0.08700 0.40239 0.14182 R6 R7 R8 R9 R10 1 -0.01537 -0.00610 -0.08672 0.39985 0.16810 R11 R12 R13 R14 R15 1 0.00159 0.00006 0.00862 -0.05644 0.01288 R16 R17 R18 R19 R20 1 -0.00784 0.00110 0.00113 -0.02778 -0.00143 R21 R22 R23 R24 R25 1 -0.06824 0.26588 0.25643 0.00323 0.00034 R26 R27 R28 R29 R30 1 0.07242 0.15689 -0.04246 0.00135 0.16262 R31 R32 R33 R34 R35 1 -0.03811 -0.01172 -0.09248 -0.01272 -0.00960 R36 R37 R38 R39 A1 1 -0.00912 0.00634 -0.00997 0.00010 0.01573 A2 A3 A4 A5 A6 1 0.04796 0.02233 0.00866 0.04599 0.01220 A7 A8 A9 A10 A11 1 0.00273 -0.01071 0.01521 0.00029 -0.00413 A12 A13 A14 A15 A16 1 -0.00492 0.01014 -0.00568 -0.00186 -0.00042 A17 A18 A19 A20 A21 1 -0.00242 -0.00056 -0.00181 0.01661 -0.01895 A22 A23 A24 A25 A26 1 0.01608 0.00156 -0.02079 0.04358 0.03327 A27 A28 A29 A30 A31 1 0.01307 0.04374 0.01657 0.03266 -0.01088 A32 A33 A34 A35 A36 1 -0.00687 0.00571 0.00112 0.00061 0.00654 A37 D1 D2 D3 D4 1 -0.00654 0.07240 0.06822 0.06400 -0.12192 D5 D6 D7 D8 D9 1 -0.12610 -0.13032 0.13869 0.15524 -0.06115 D10 D11 D12 D13 D14 1 -0.04460 -0.05348 -0.05627 -0.05177 0.12339 D15 D16 D17 D18 D19 1 0.12060 0.12510 -0.15042 -0.12875 0.03215 D20 D21 D22 D23 D24 1 0.05382 0.00353 0.00360 0.00118 -0.00877 D25 D26 D27 D28 D29 1 -0.00871 -0.01112 -0.00368 -0.00361 -0.00603 D30 D31 D32 D33 D34 1 -0.00504 -0.01809 0.01409 0.00104 -0.00942 D35 D36 D37 D38 D39 1 -0.18821 0.18609 0.00729 0.15440 0.15049 D40 D41 D42 D43 D44 1 -0.02898 -0.03289 -0.00496 0.01642 -0.17309 D45 D46 D47 D48 D49 1 -0.15170 0.04097 0.04440 -0.01779 -0.03683 RFO step: Lambda0=6.785790082D-07 Lambda=-1.42094605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286366 RMS(Int)= 0.00010859 Iteration 2 RMS(Cart)= 0.00011355 RMS(Int)= 0.00005132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86330 0.00033 0.00000 -0.00084 -0.00086 2.86244 R2 2.05471 0.00002 0.00000 0.00029 0.00031 2.05501 R3 2.63244 0.00039 0.00000 -0.00242 -0.00242 2.63002 R4 4.25783 -0.00003 0.00000 0.06122 0.06118 4.31901 R5 4.78911 -0.00040 0.00000 0.02339 0.02340 4.81251 R6 2.86066 -0.00022 0.00000 0.00109 0.00110 2.86176 R7 2.05520 -0.00015 0.00000 -0.00021 -0.00021 2.05499 R8 2.62936 -0.00054 0.00000 -0.00002 0.00001 2.62936 R9 4.39346 -0.00024 0.00000 -0.05660 -0.05666 4.33680 R10 4.85605 0.00000 0.00000 -0.03197 -0.03195 4.82410 R11 2.06607 0.00015 0.00000 0.00042 0.00043 2.06650 R12 2.07471 -0.00021 0.00000 0.00001 0.00001 2.07472 R13 2.94444 0.00032 0.00000 0.00049 0.00044 2.94488 R14 5.28873 0.00017 0.00000 0.02109 0.02106 5.30979 R15 5.25944 0.00016 0.00000 0.01353 0.01359 5.27302 R16 4.77852 -0.00033 0.00000 0.00049 0.00048 4.77900 R17 2.06667 -0.00008 0.00000 -0.00024 -0.00024 2.06643 R18 2.07490 0.00011 0.00000 -0.00005 -0.00005 2.07485 R19 5.25883 -0.00005 0.00000 0.01750 0.01756 5.27639 R20 4.75975 0.00010 0.00000 0.01985 0.01984 4.77959 R21 5.29787 0.00008 0.00000 0.00895 0.00893 5.30679 R22 5.10684 -0.00004 0.00000 -0.04311 -0.04312 5.06372 R23 4.97889 0.00028 0.00000 0.06558 0.06555 5.04445 R24 2.27096 0.00048 0.00000 0.00074 0.00075 2.27172 R25 2.05541 0.00001 0.00000 0.00004 0.00004 2.05545 R26 2.64979 0.00071 0.00000 0.00212 0.00217 2.65196 R27 5.28699 -0.00024 0.00000 -0.03312 -0.03313 5.25385 R28 5.35989 -0.00013 0.00000 -0.01886 -0.01881 5.34108 R29 2.05524 0.00009 0.00000 0.00022 0.00022 2.05546 R30 5.22100 0.00019 0.00000 0.02350 0.02347 5.24446 R31 5.34128 -0.00010 0.00000 -0.00587 -0.00581 5.33547 R32 2.04120 -0.00018 0.00000 -0.00010 -0.00012 2.04108 R33 2.64234 0.00033 0.00000 -0.00038 -0.00039 2.64195 R34 2.79035 -0.00023 0.00000 0.00465 0.00465 2.79500 R35 2.04131 0.00042 0.00000 -0.00006 -0.00008 2.04123 R36 2.80165 -0.00011 0.00000 -0.00523 -0.00523 2.79643 R37 2.64905 0.00043 0.00000 -0.00235 -0.00238 2.64667 R38 2.64277 -0.00032 0.00000 0.00251 0.00249 2.64525 R39 2.27205 0.00003 0.00000 -0.00033 -0.00032 2.27173 A1 2.02408 0.00013 0.00000 0.00236 0.00226 2.02634 A2 2.07432 -0.00015 0.00000 0.00767 0.00745 2.08178 A3 2.08569 0.00016 0.00000 0.00249 0.00239 2.08808 A4 2.03061 -0.00016 0.00000 -0.00372 -0.00385 2.02675 A5 2.08827 0.00011 0.00000 -0.00486 -0.00503 2.08323 A6 2.09089 -0.00008 0.00000 -0.00257 -0.00271 2.08818 A7 1.93272 0.00020 0.00000 0.00156 0.00161 1.93433 A8 1.85813 -0.00015 0.00000 -0.00087 -0.00083 1.85730 A9 1.96842 0.00009 0.00000 0.00148 0.00136 1.96977 A10 1.84269 -0.00005 0.00000 -0.00256 -0.00257 1.84013 A11 1.94803 -0.00006 0.00000 0.00096 0.00097 1.94900 A12 1.90711 -0.00006 0.00000 -0.00099 -0.00096 1.90615 A13 1.96901 0.00004 0.00000 0.00049 0.00041 1.96941 A14 1.93444 -0.00017 0.00000 -0.00080 -0.00076 1.93368 A15 1.85911 -0.00003 0.00000 -0.00092 -0.00089 1.85822 A16 1.95029 0.00013 0.00000 -0.00084 -0.00084 1.94945 A17 1.90459 0.00006 0.00000 0.00171 0.00173 1.90632 A18 1.83922 -0.00003 0.00000 0.00042 0.00042 1.83963 A19 2.09756 -0.00015 0.00000 -0.00022 -0.00023 2.09733 A20 2.07062 0.00010 0.00000 -0.00088 -0.00089 2.06973 A21 2.08875 0.00003 0.00000 -0.00044 -0.00044 2.08831 A22 2.06693 -0.00008 0.00000 0.00247 0.00242 2.06935 A23 2.09744 0.00013 0.00000 0.00009 0.00009 2.09753 A24 2.08868 -0.00001 0.00000 -0.00036 -0.00035 2.08833 A25 2.20923 0.00023 0.00000 -0.00266 -0.00283 2.20639 A26 2.08743 -0.00019 0.00000 -0.00545 -0.00556 2.08187 A27 1.87619 -0.00009 0.00000 -0.00334 -0.00336 1.87284 A28 2.20205 -0.00029 0.00000 0.00310 0.00293 2.20498 A29 1.86799 0.00026 0.00000 0.00418 0.00417 1.87216 A30 2.07563 -0.00004 0.00000 0.00505 0.00495 2.08059 A31 1.89831 0.00038 0.00000 0.00097 0.00098 1.89929 A32 1.88607 -0.00024 0.00000 -0.00020 -0.00021 1.88587 A33 2.27945 -0.00001 0.00000 -0.00241 -0.00243 2.27703 A34 2.11760 0.00025 0.00000 0.00251 0.00249 2.12009 A35 2.27363 0.00010 0.00000 0.00266 0.00263 2.27627 A36 2.12166 0.00022 0.00000 -0.00085 -0.00088 2.12078 A37 1.88740 -0.00031 0.00000 -0.00144 -0.00145 1.88595 D1 -0.78713 0.00013 0.00000 -0.00021 -0.00022 -0.78736 D2 1.20756 0.00009 0.00000 -0.00293 -0.00291 1.20465 D3 -2.98429 -0.00003 0.00000 -0.00386 -0.00385 -2.98814 D4 2.81967 -0.00022 0.00000 -0.02829 -0.02835 2.79132 D5 -1.46883 -0.00026 0.00000 -0.03101 -0.03103 -1.49986 D6 0.62251 -0.00038 0.00000 -0.03194 -0.03197 0.59053 D7 -0.64602 0.00043 0.00000 0.02331 0.02337 -0.62266 D8 2.75761 0.00023 0.00000 0.01400 0.01403 2.77164 D9 2.97738 0.00008 0.00000 -0.00581 -0.00579 2.97159 D10 0.09782 -0.00012 0.00000 -0.01512 -0.01513 0.08270 D11 2.98202 0.00016 0.00000 0.00617 0.00615 2.98817 D12 0.78002 0.00010 0.00000 0.00756 0.00756 0.78759 D13 -1.21196 0.00024 0.00000 0.00797 0.00794 -1.20402 D14 -0.56233 -0.00021 0.00000 -0.02351 -0.02348 -0.58581 D15 -2.76432 -0.00027 0.00000 -0.02212 -0.02207 -2.78639 D16 1.52688 -0.00013 0.00000 -0.02171 -0.02169 1.50519 D17 -2.78064 0.00016 0.00000 0.00734 0.00732 -2.77332 D18 0.60585 0.00021 0.00000 0.01447 0.01442 0.62027 D19 -0.05576 -0.00024 0.00000 -0.02366 -0.02365 -0.07941 D20 -2.95246 -0.00018 0.00000 -0.01653 -0.01655 -2.96901 D21 -0.03375 0.00017 0.00000 0.03088 0.03087 -0.00288 D22 2.15971 0.00007 0.00000 0.02951 0.02950 2.18922 D23 -2.09652 0.00014 0.00000 0.03058 0.03059 -2.06594 D24 -2.22264 -0.00013 0.00000 0.02686 0.02687 -2.19577 D25 -0.02918 -0.00023 0.00000 0.02550 0.02550 -0.00368 D26 1.99777 -0.00016 0.00000 0.02657 0.02658 2.02435 D27 2.02910 -0.00001 0.00000 0.03005 0.03004 2.05914 D28 -2.06062 -0.00010 0.00000 0.02869 0.02867 -2.03195 D29 -0.03367 -0.00004 0.00000 0.02976 0.02975 -0.00392 D30 0.01594 -0.00023 0.00000 -0.01510 -0.01510 0.00084 D31 2.89685 -0.00001 0.00000 -0.00577 -0.00575 2.89110 D32 -2.88202 -0.00015 0.00000 -0.00804 -0.00806 -2.89009 D33 -0.00112 0.00007 0.00000 0.00128 0.00129 0.00017 D34 -0.04796 0.00008 0.00000 0.04278 0.04279 -0.00517 D35 -2.63565 0.00020 0.00000 0.01855 0.01849 -2.61716 D36 2.59641 -0.00009 0.00000 0.01727 0.01733 2.61374 D37 0.00871 0.00003 0.00000 -0.00696 -0.00697 0.00175 D38 2.75289 -0.00005 0.00000 -0.01703 -0.01695 2.73594 D39 -0.40080 -0.00038 0.00000 -0.02676 -0.02671 -0.42751 D40 0.06749 -0.00003 0.00000 0.00549 0.00550 0.07299 D41 -3.08621 -0.00037 0.00000 -0.00424 -0.00425 -3.09046 D42 3.09331 -0.00034 0.00000 -0.00665 -0.00665 3.08666 D43 -0.08229 -0.00003 0.00000 0.00635 0.00634 -0.07595 D44 0.45827 -0.00014 0.00000 -0.02810 -0.02815 0.43011 D45 -2.71733 0.00017 0.00000 -0.01510 -0.01517 -2.73250 D46 -0.12031 -0.00003 0.00000 -0.00149 -0.00153 -0.12183 D47 3.03204 0.00027 0.00000 0.00720 0.00721 3.03925 D48 -3.04631 0.00031 0.00000 0.00886 0.00885 -3.03746 D49 0.12574 0.00003 0.00000 -0.00287 -0.00283 0.12291 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.059273 0.001800 NO RMS Displacement 0.012862 0.001200 NO Predicted change in Energy=-7.342811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011827 0.042369 -0.009534 2 6 0 0.012848 0.048418 2.725061 3 6 0 1.407135 0.000908 0.578543 4 1 0 1.974180 -0.842672 0.175218 5 1 0 1.923286 0.899694 0.216409 6 6 0 1.407576 0.002068 2.136903 7 1 0 1.971626 -0.842813 2.541607 8 1 0 1.927454 0.899368 2.497605 9 1 0 -0.058493 -0.097715 3.800287 10 1 0 -0.058871 -0.105654 -1.084556 11 8 0 0.775334 -3.151131 -0.887271 12 6 0 -0.985668 0.751599 2.058356 13 1 0 -1.868894 1.088903 2.596146 14 6 0 -0.986121 0.749092 0.655002 15 1 0 -1.869635 1.084622 0.116561 16 6 0 -0.730427 -2.016878 2.055121 17 1 0 -1.595910 -1.933464 2.695889 18 6 0 -0.729468 -2.014266 0.657064 19 1 0 -1.595463 -1.932844 0.016595 20 8 0 1.134291 -3.227669 1.355266 21 6 0 0.418392 -2.838391 2.494348 22 6 0 0.419347 -2.836734 0.217070 23 8 0 0.775485 -3.153471 3.598149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734602 0.000000 3 C 1.514740 2.560046 0.000000 4 H 2.160616 3.338048 1.093544 0.000000 5 H 2.107067 3.266157 1.097893 1.743596 0.000000 6 C 2.560651 1.514379 1.558361 2.209714 2.181739 7 H 3.336567 2.159806 2.210008 2.366391 2.906065 8 H 3.269529 2.107503 2.181917 2.903510 2.281199 9 H 3.813044 1.087454 3.540823 4.222304 4.215028 10 H 1.087466 3.813406 2.219555 2.502702 2.575302 11 O 3.398796 4.885432 3.533148 2.809821 4.352595 12 C 2.402950 1.391400 2.911853 3.853389 3.446261 13 H 3.379632 2.154108 3.998353 4.935696 4.481025 14 C 1.391749 2.402921 2.508645 3.395186 2.946132 15 H 2.154551 3.379606 3.482109 4.300327 3.798739 16 C 3.009026 2.294935 3.289516 3.496812 4.350798 17 H 3.715918 2.552804 4.152497 4.504348 5.153576 18 C 2.285523 3.013687 2.938054 2.985719 3.965153 19 H 2.546670 3.721270 3.615353 3.735770 4.521591 20 O 3.716955 3.723805 3.331884 2.790365 4.353691 21 C 3.838424 2.924271 3.565045 3.432453 4.628930 22 C 2.916618 3.844394 3.026318 2.528940 4.027745 23 O 4.879748 3.405288 4.412155 4.300362 5.402014 6 7 8 9 10 6 C 0.000000 7 H 1.093509 0.000000 8 H 1.097964 1.743297 0.000000 9 H 2.219496 2.502165 2.575877 0.000000 10 H 3.541168 4.220827 4.217515 4.884850 0.000000 11 O 4.414524 4.303098 5.402898 5.656131 3.163819 12 C 2.509100 3.394299 2.949755 2.148328 3.386994 13 H 3.482437 4.299313 3.802353 2.477009 4.272086 14 C 2.912707 3.852494 3.450607 3.386797 2.148592 15 H 3.999227 4.934687 4.485708 4.271768 2.477560 16 C 2.941749 2.985998 3.970468 2.679606 3.736487 17 H 3.616584 3.733716 4.525301 2.636915 4.471593 18 C 3.289754 3.495670 4.351561 3.742089 2.669408 19 H 4.154255 4.504217 5.156333 4.477310 2.629119 20 O 3.334193 2.792144 4.355052 4.146984 4.138036 21 C 3.028937 2.529249 4.030896 3.073142 4.528155 22 C 3.566673 3.433476 4.629653 4.535416 3.062960 23 O 3.534431 2.808233 4.354737 3.173960 5.649164 11 12 13 14 15 11 O 0.000000 12 C 5.197033 0.000000 13 H 6.091308 1.087696 0.000000 14 C 4.548964 1.403356 2.159352 0.000000 15 H 5.093638 2.159368 2.479589 1.087702 0.000000 16 C 3.494498 2.780220 3.351819 3.110675 3.830811 17 H 4.465932 2.826377 3.036309 3.425371 3.979535 18 C 2.437594 3.111152 3.832491 2.775251 3.345927 19 H 2.814583 3.427371 3.982437 2.823409 3.031544 20 O 2.272373 4.563237 5.402934 4.560827 5.399427 21 C 3.414757 3.879369 4.545952 4.269179 5.126302 22 C 1.202141 4.270894 5.129004 3.876245 4.541649 23 O 4.485420 4.552163 5.098479 5.195706 6.089297 16 17 18 19 20 16 C 0.000000 17 H 1.080094 0.000000 18 C 1.398060 2.216768 0.000000 19 H 2.216063 2.679295 1.080174 0.000000 20 O 2.330877 3.305486 2.330972 3.304568 0.000000 21 C 1.479050 2.217414 2.317840 3.318869 1.400556 22 C 2.317882 3.319895 1.479806 2.217356 1.399808 23 O 2.437324 2.815316 3.494661 4.465294 2.272613 21 22 23 21 C 0.000000 22 C 2.277279 0.000000 23 O 1.202150 3.414505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.405323 -1.368221 0.099452 2 6 0 1.415361 1.366363 0.100403 3 6 0 1.032745 -0.778812 1.444154 4 1 0 0.077495 -1.180409 1.793518 5 1 0 1.781652 -1.141765 2.160235 6 6 0 1.036279 0.779544 1.444013 7 1 0 0.081783 1.185975 1.789720 8 1 0 1.784018 1.139431 2.162965 9 1 0 1.292230 2.441732 -0.004360 10 1 0 1.276737 -2.443093 -0.003970 11 8 0 -1.879521 -2.240675 0.078579 12 6 0 2.335606 0.697737 -0.700897 13 1 0 2.874969 1.234237 -1.478288 14 6 0 2.331017 -0.705611 -0.701174 15 1 0 2.866992 -1.245339 -1.478684 16 6 0 -0.413709 0.698710 -1.114286 17 1 0 -0.124959 1.338568 -1.935144 18 6 0 -0.413655 -0.699348 -1.111971 19 1 0 -0.128783 -1.340723 -1.933106 20 8 0 -2.035964 0.002296 0.407648 21 6 0 -1.485127 1.140165 -0.195172 22 6 0 -1.487418 -1.137112 -0.192612 23 8 0 -1.874598 2.244741 0.075730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959284 0.8576618 0.6605954 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1689196197 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.679310236 A.U. after 12 cycles Convg = 0.5649D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031265 -0.000005615 0.000095315 2 6 -0.000066248 -0.000002808 -0.000069708 3 6 0.000008305 0.000027855 -0.000033521 4 1 -0.000011796 0.000028879 -0.000006823 5 1 0.000024935 -0.000000475 -0.000001322 6 6 -0.000010742 -0.000029391 0.000015024 7 1 0.000022057 -0.000009150 -0.000009894 8 1 -0.000027769 0.000009802 -0.000009368 9 1 -0.000006728 -0.000024676 -0.000001127 10 1 0.000003801 0.000013397 0.000002852 11 8 0.000017276 0.000042379 0.000014439 12 6 0.000020618 -0.000069611 0.000037955 13 1 -0.000008415 0.000002868 -0.000004710 14 6 0.000055689 -0.000027452 -0.000052939 15 1 0.000001786 -0.000001266 0.000001902 16 6 0.000068074 0.000094419 -0.000037469 17 1 -0.000003548 0.000000987 -0.000008633 18 6 -0.000053185 0.000017004 0.000025451 19 1 0.000012420 -0.000005282 -0.000002784 20 8 0.000026803 -0.000004104 0.000026889 21 6 0.000035490 0.000045707 0.000001188 22 6 -0.000076228 -0.000076447 0.000027819 23 8 -0.000001331 -0.000027020 -0.000010537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095315 RMS 0.000033945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063579 RMS 0.000016026 Search for a saddle point. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 10 11 12 13 14 15 16 17 Eigenvalues --- -0.01744 0.00111 0.00289 0.00983 0.01197 Eigenvalues --- 0.01341 0.01420 0.01447 0.01510 0.01664 Eigenvalues --- 0.01801 0.01982 0.02170 0.02195 0.02226 Eigenvalues --- 0.03118 0.03461 0.04393 0.04592 0.05197 Eigenvalues --- 0.05606 0.07921 0.08140 0.08633 0.09175 Eigenvalues --- 0.09964 0.10661 0.11956 0.12067 0.13874 Eigenvalues --- 0.14423 0.15421 0.15640 0.16684 0.19453 Eigenvalues --- 0.19627 0.22402 0.23233 0.24918 0.24935 Eigenvalues --- 0.25243 0.25758 0.29393 0.30304 0.31297 Eigenvalues --- 0.32948 0.32968 0.33941 0.33957 0.34010 Eigenvalues --- 0.34082 0.34801 0.35089 0.35091 0.35282 Eigenvalues --- 0.38250 0.40549 0.41419 0.43261 0.43396 Eigenvalues --- 0.45555 0.98804 0.999311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01460 -0.00820 -0.09013 0.41315 0.16903 R6 R7 R8 R9 R10 1 -0.01145 -0.00396 -0.08581 0.39683 0.16200 R11 R12 R13 R14 R15 1 -0.00009 0.00134 0.00588 -0.04701 -0.00306 R16 R17 R18 R19 R20 1 0.01914 0.00234 0.00026 0.01685 0.01188 R21 R22 R23 R24 R25 1 -0.05054 0.24174 0.26908 0.00178 0.00055 R26 R27 R28 R29 R30 1 0.07132 0.15381 -0.03425 0.00054 0.16008 R31 R32 R33 R34 R35 1 -0.03899 -0.01051 -0.09491 -0.00900 -0.01183 R36 R37 R38 R39 A1 1 -0.00941 0.00026 -0.00510 0.00050 0.01062 A2 A3 A4 A5 A6 1 0.04862 0.01688 0.01298 0.04684 0.01760 A7 A8 A9 A10 A11 1 -0.00292 -0.00328 0.01032 -0.00160 -0.00159 A12 A13 A14 A15 A16 1 -0.00186 0.01192 0.00311 -0.00878 -0.00260 A17 A18 A19 A20 A21 1 -0.00543 0.00044 0.00217 0.01449 -0.01929 A22 A23 A24 A25 A26 1 0.01463 0.00048 -0.01979 0.04080 0.03511 A27 A28 A29 A30 A31 1 0.01532 0.04817 0.01234 0.03291 -0.01466 A32 A33 A34 A35 A36 1 -0.00528 0.00554 0.00009 -0.00076 0.00284 A37 D1 D2 D3 D4 1 -0.00208 0.06445 0.05932 0.06088 -0.11964 D5 D6 D7 D8 D9 1 -0.12477 -0.12322 0.12411 0.14771 -0.06537 D10 D11 D12 D13 D14 1 -0.04177 -0.06619 -0.07446 -0.07170 0.12360 D15 D16 D17 D18 D19 1 0.11533 0.11809 -0.15079 -0.13627 0.04494 D20 D21 D22 D23 D24 1 0.05946 0.00298 0.01448 0.01016 0.00001 D25 D26 D27 D28 D29 1 0.01152 0.00720 0.00404 0.01555 0.01123 D30 D31 D32 D33 D34 1 0.00797 -0.01254 0.01927 -0.00124 0.00617 D35 D36 D37 D38 D39 1 -0.18245 0.19465 0.00603 0.14629 0.16545 D40 D41 D42 D43 D44 1 -0.02887 -0.00971 0.01858 0.01856 -0.16021 D45 D46 D47 D48 D49 1 -0.16023 0.04282 0.02564 -0.03900 -0.03893 RFO step: Lambda0=1.999629213D-08 Lambda=-2.67508012D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289855 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86244 -0.00002 0.00000 -0.00071 -0.00071 2.86173 R2 2.05501 0.00000 0.00000 -0.00002 -0.00002 2.05500 R3 2.63002 -0.00006 0.00000 -0.00090 -0.00090 2.62912 R4 4.31901 0.00001 0.00000 0.01469 0.01469 4.33370 R5 4.81251 0.00002 0.00000 0.01045 0.01045 4.82295 R6 2.86176 0.00001 0.00000 0.00059 0.00059 2.86236 R7 2.05499 0.00002 0.00000 0.00007 0.00007 2.05506 R8 2.62936 -0.00005 0.00000 0.00029 0.00029 2.62966 R9 4.33680 -0.00002 0.00000 -0.01480 -0.01481 4.32199 R10 4.82410 -0.00002 0.00000 -0.01004 -0.01004 4.81406 R11 2.06650 -0.00002 0.00000 -0.00010 -0.00010 2.06640 R12 2.07472 0.00001 0.00000 0.00015 0.00015 2.07487 R13 2.94488 -0.00001 0.00000 -0.00004 -0.00005 2.94483 R14 5.30979 -0.00001 0.00000 0.00137 0.00137 5.31116 R15 5.27302 0.00001 0.00000 -0.00031 -0.00031 5.27271 R16 4.77900 0.00003 0.00000 0.00304 0.00304 4.78204 R17 2.06643 0.00001 0.00000 0.00008 0.00008 2.06651 R18 2.07485 -0.00001 0.00000 -0.00012 -0.00012 2.07473 R19 5.27639 -0.00001 0.00000 0.00314 0.00314 5.27953 R20 4.77959 -0.00002 0.00000 0.00094 0.00094 4.78053 R21 5.30679 0.00000 0.00000 0.00122 0.00122 5.30801 R22 5.06372 -0.00003 0.00000 -0.01663 -0.01663 5.04709 R23 5.04445 0.00000 0.00000 0.01566 0.01566 5.06010 R24 2.27172 -0.00002 0.00000 0.00003 0.00003 2.27175 R25 2.05545 0.00000 0.00000 0.00002 0.00002 2.05547 R26 2.65196 -0.00001 0.00000 0.00008 0.00008 2.65204 R27 5.25385 -0.00002 0.00000 -0.00799 -0.00799 5.24586 R28 5.34108 -0.00001 0.00000 -0.00365 -0.00364 5.33743 R29 2.05546 0.00000 0.00000 -0.00002 -0.00002 2.05544 R30 5.24446 -0.00003 0.00000 0.00641 0.00641 5.25088 R31 5.33547 -0.00001 0.00000 0.00242 0.00242 5.33789 R32 2.04108 0.00001 0.00000 0.00018 0.00018 2.04126 R33 2.64195 -0.00005 0.00000 -0.00029 -0.00030 2.64166 R34 2.79500 0.00002 0.00000 0.00132 0.00132 2.79632 R35 2.04123 -0.00001 0.00000 -0.00019 -0.00019 2.04104 R36 2.79643 -0.00001 0.00000 -0.00124 -0.00124 2.79519 R37 2.64667 -0.00002 0.00000 -0.00110 -0.00111 2.64556 R38 2.64525 0.00001 0.00000 0.00101 0.00101 2.64626 R39 2.27173 0.00000 0.00000 -0.00006 -0.00006 2.27168 A1 2.02634 -0.00002 0.00000 0.00018 0.00018 2.02652 A2 2.08178 0.00002 0.00000 0.00139 0.00138 2.08316 A3 2.08808 -0.00001 0.00000 0.00003 0.00003 2.08811 A4 2.02675 -0.00001 0.00000 -0.00033 -0.00033 2.02643 A5 2.08323 0.00001 0.00000 -0.00115 -0.00115 2.08208 A6 2.08818 0.00000 0.00000 0.00004 0.00004 2.08822 A7 1.93433 0.00000 0.00000 -0.00041 -0.00040 1.93392 A8 1.85730 0.00001 0.00000 0.00085 0.00085 1.85815 A9 1.96977 -0.00002 0.00000 -0.00043 -0.00043 1.96934 A10 1.84013 0.00000 0.00000 -0.00057 -0.00057 1.83955 A11 1.94900 0.00001 0.00000 0.00047 0.00047 1.94947 A12 1.90615 0.00001 0.00000 0.00011 0.00011 1.90626 A13 1.96941 -0.00001 0.00000 0.00027 0.00027 1.96968 A14 1.93368 0.00002 0.00000 0.00090 0.00091 1.93458 A15 1.85822 0.00000 0.00000 -0.00102 -0.00102 1.85720 A16 1.94945 -0.00001 0.00000 -0.00027 -0.00027 1.94918 A17 1.90632 0.00000 0.00000 -0.00036 -0.00035 1.90596 A18 1.83963 0.00000 0.00000 0.00041 0.00041 1.84004 A19 2.09733 0.00001 0.00000 0.00035 0.00035 2.09768 A20 2.06973 -0.00001 0.00000 -0.00040 -0.00040 2.06933 A21 2.08831 0.00000 0.00000 -0.00002 -0.00002 2.08829 A22 2.06935 0.00000 0.00000 0.00026 0.00026 2.06961 A23 2.09753 0.00000 0.00000 -0.00014 -0.00014 2.09739 A24 2.08833 0.00000 0.00000 -0.00005 -0.00005 2.08828 A25 2.20639 -0.00003 0.00000 -0.00127 -0.00128 2.20511 A26 2.08187 0.00000 0.00000 -0.00122 -0.00123 2.08064 A27 1.87284 0.00002 0.00000 -0.00059 -0.00059 1.87225 A28 2.20498 0.00003 0.00000 0.00133 0.00132 2.20630 A29 1.87216 -0.00002 0.00000 0.00055 0.00055 1.87271 A30 2.08059 0.00000 0.00000 0.00115 0.00115 2.08173 A31 1.89929 -0.00003 0.00000 -0.00020 -0.00020 1.89909 A32 1.88587 0.00000 0.00000 0.00012 0.00011 1.88598 A33 2.27703 0.00002 0.00000 -0.00052 -0.00052 2.27650 A34 2.12009 -0.00002 0.00000 0.00043 0.00043 2.12052 A35 2.27627 -0.00002 0.00000 0.00047 0.00047 2.27674 A36 2.12078 -0.00001 0.00000 -0.00060 -0.00060 2.12018 A37 1.88595 0.00003 0.00000 0.00009 0.00009 1.88604 D1 -0.78736 -0.00001 0.00000 -0.00036 -0.00036 -0.78771 D2 1.20465 -0.00001 0.00000 -0.00076 -0.00076 1.20389 D3 -2.98814 0.00000 0.00000 -0.00032 -0.00032 -2.98846 D4 2.79132 0.00001 0.00000 -0.00413 -0.00413 2.78719 D5 -1.49986 0.00001 0.00000 -0.00454 -0.00454 -1.50440 D6 0.59053 0.00002 0.00000 -0.00409 -0.00410 0.58644 D7 -0.62266 -0.00003 0.00000 0.00155 0.00156 -0.62110 D8 2.77164 -0.00002 0.00000 0.00125 0.00125 2.77289 D9 2.97159 0.00000 0.00000 -0.00241 -0.00240 2.96918 D10 0.08270 0.00001 0.00000 -0.00271 -0.00271 0.07999 D11 2.98817 0.00000 0.00000 -0.00083 -0.00084 2.98733 D12 0.78759 0.00000 0.00000 -0.00141 -0.00141 0.78618 D13 -1.20402 -0.00001 0.00000 -0.00178 -0.00178 -1.20581 D14 -0.58581 0.00000 0.00000 -0.00427 -0.00427 -0.59008 D15 -2.78639 0.00000 0.00000 -0.00484 -0.00484 -2.79123 D16 1.50519 -0.00001 0.00000 -0.00522 -0.00522 1.49997 D17 -2.77332 0.00000 0.00000 0.00147 0.00147 -2.77185 D18 0.62027 0.00000 0.00000 0.00174 0.00174 0.62201 D19 -0.07941 0.00000 0.00000 -0.00219 -0.00220 -0.08161 D20 -2.96901 0.00000 0.00000 -0.00192 -0.00192 -2.97093 D21 -0.00288 0.00000 0.00000 0.00529 0.00529 0.00241 D22 2.18922 0.00001 0.00000 0.00651 0.00651 2.19572 D23 -2.06594 0.00001 0.00000 0.00664 0.00664 -2.05930 D24 -2.19577 0.00001 0.00000 0.00580 0.00580 -2.18997 D25 -0.00368 0.00002 0.00000 0.00702 0.00702 0.00334 D26 2.02435 0.00002 0.00000 0.00714 0.00715 2.03150 D27 2.05914 0.00000 0.00000 0.00616 0.00616 2.06530 D28 -2.03195 0.00002 0.00000 0.00737 0.00737 -2.02458 D29 -0.00392 0.00001 0.00000 0.00750 0.00750 0.00359 D30 0.00084 0.00001 0.00000 -0.00083 -0.00083 0.00001 D31 2.89110 0.00000 0.00000 -0.00054 -0.00054 2.89056 D32 -2.89009 0.00000 0.00000 -0.00061 -0.00061 -2.89070 D33 0.00017 -0.00001 0.00000 -0.00033 -0.00033 -0.00016 D34 -0.00517 0.00001 0.00000 0.01007 0.01007 0.00490 D35 -2.61716 0.00001 0.00000 0.00390 0.00390 -2.61326 D36 2.61374 0.00000 0.00000 0.00369 0.00369 2.61743 D37 0.00175 0.00000 0.00000 -0.00248 -0.00248 -0.00073 D38 2.73594 -0.00002 0.00000 -0.00361 -0.00361 2.73233 D39 -0.42751 0.00000 0.00000 -0.00246 -0.00246 -0.42997 D40 0.07299 0.00000 0.00000 0.00227 0.00227 0.07526 D41 -3.09046 0.00002 0.00000 0.00342 0.00342 -3.08704 D42 3.08666 0.00003 0.00000 0.00387 0.00387 3.09053 D43 -0.07595 -0.00001 0.00000 0.00194 0.00194 -0.07401 D44 0.43011 0.00001 0.00000 -0.00186 -0.00186 0.42825 D45 -2.73250 -0.00002 0.00000 -0.00379 -0.00379 -2.73630 D46 -0.12183 0.00000 0.00000 -0.00101 -0.00101 -0.12285 D47 3.03925 -0.00002 0.00000 -0.00202 -0.00202 3.03723 D48 -3.03746 -0.00002 0.00000 -0.00221 -0.00221 -3.03966 D49 0.12291 0.00001 0.00000 -0.00050 -0.00050 0.12241 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.011390 0.001800 NO RMS Displacement 0.002899 0.001200 NO Predicted change in Energy=-1.326838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013711 0.046634 -0.010878 2 6 0 0.011310 0.043970 2.723444 3 6 0 1.408180 0.001440 0.577942 4 1 0 1.973013 -0.843431 0.174362 5 1 0 1.927741 0.898703 0.216669 6 6 0 1.406931 0.001839 2.136278 7 1 0 1.974031 -0.841082 2.540924 8 1 0 1.922711 0.901177 2.497588 9 1 0 -0.060214 -0.103743 3.798482 10 1 0 -0.056810 -0.100343 -1.086046 11 8 0 0.772705 -3.152896 -0.886203 12 6 0 -0.986462 0.749421 2.057699 13 1 0 -1.870409 1.085329 2.595200 14 6 0 -0.985043 0.750667 0.654301 15 1 0 -1.867948 1.087390 0.115629 16 6 0 -0.729170 -2.014621 2.056576 17 1 0 -1.594562 -1.933460 2.697912 18 6 0 -0.731251 -2.016359 0.658674 19 1 0 -1.597297 -1.932631 0.018743 20 8 0 1.134073 -3.227724 1.356118 21 6 0 0.420227 -2.836884 2.495236 22 6 0 0.416811 -2.838423 0.218167 23 8 0 0.777551 -3.151637 3.599021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734324 0.000000 3 C 1.514363 2.560515 0.000000 4 H 2.159953 3.336701 1.093490 0.000000 5 H 2.107441 3.269128 1.097972 1.743236 0.000000 6 C 2.559950 1.514694 1.558336 2.209987 2.181858 7 H 3.338051 2.160764 2.209826 2.366563 2.903646 8 H 3.266026 2.106957 2.181585 2.905782 2.280926 9 H 3.813043 1.087493 3.541062 4.220829 4.217374 10 H 1.087457 3.812831 2.219327 2.502197 2.575578 11 O 3.402831 4.881519 3.535163 2.810545 4.354984 12 C 2.402762 1.391556 2.912639 3.852613 3.450254 13 H 3.379414 2.154471 3.999162 4.934822 4.485330 14 C 1.391270 2.402809 2.508922 3.394346 2.949194 15 H 2.154023 3.379503 3.482246 4.299361 3.801718 16 C 3.012475 2.287099 3.289244 3.495168 4.351079 17 H 3.720868 2.547491 4.153862 4.503783 5.156000 18 C 2.293297 3.009922 2.941972 2.987200 3.970289 19 H 2.552198 3.716177 3.617489 3.735998 4.525651 20 O 3.720929 3.719430 3.332896 2.790201 4.353809 21 C 3.841944 2.918666 3.564849 3.430954 4.628075 22 C 2.922072 3.840447 3.029368 2.530548 4.031007 23 O 4.883007 3.400833 4.412086 4.299445 5.400787 6 7 8 9 10 6 C 0.000000 7 H 1.093552 0.000000 8 H 1.097900 1.743553 0.000000 9 H 2.219591 2.502653 2.575690 0.000000 10 H 3.540671 4.222313 4.214734 4.884531 0.000000 11 O 4.414746 4.304982 5.404448 5.651315 3.169560 12 C 2.508662 3.395250 2.946153 2.148523 3.386663 13 H 3.482172 4.300433 3.798842 2.477617 4.271596 14 C 2.911792 3.853456 3.446069 3.386916 2.148172 15 H 3.998284 4.935774 4.480792 4.272015 2.476884 16 C 2.938603 2.986483 3.965961 2.670805 3.740668 17 H 3.615215 3.735344 4.521782 2.629325 4.476978 18 C 3.290632 3.498956 4.351682 3.737217 2.677692 19 H 4.153493 4.506357 5.154182 4.471452 2.636463 20 O 3.333644 2.793807 4.355770 4.141343 4.142810 21 C 3.026678 2.529747 4.028717 3.065834 4.532306 22 C 3.567432 3.436496 4.631210 4.530418 3.069587 23 O 3.532725 2.808878 4.353143 3.167222 5.653000 11 12 13 14 15 11 O 0.000000 12 C 5.195123 0.000000 13 H 6.088413 1.087706 0.000000 14 C 4.549794 1.403399 2.159389 0.000000 15 H 5.094776 2.159370 2.479573 1.087691 0.000000 16 C 3.494459 2.775991 3.346974 3.111055 3.832305 17 H 4.465070 2.824449 3.033106 3.428177 3.983524 18 C 2.437262 3.109975 3.829920 2.778644 3.349662 19 H 2.815117 3.424012 3.977537 2.824690 3.033672 20 O 2.272485 4.561421 5.400432 4.561885 5.401032 21 C 3.414415 3.877086 4.543211 4.270169 5.128177 22 C 1.202158 4.269154 5.126158 3.877754 4.543418 23 O 4.485226 4.550348 5.096198 5.196738 6.091144 16 17 18 19 20 16 C 0.000000 17 H 1.080187 0.000000 18 C 1.397904 2.216003 0.000000 19 H 2.216558 2.679170 1.080072 0.000000 20 O 2.331079 3.304690 2.330937 3.305483 0.000000 21 C 1.479747 2.217347 2.317784 3.319803 1.399972 22 C 2.317686 3.318692 1.479150 2.217399 1.400340 23 O 2.437653 2.814760 3.494421 4.465900 2.272336 21 22 23 21 C 0.000000 22 C 2.277072 0.000000 23 O 1.202120 3.414442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.411645 1.367031 0.102565 2 6 0 -1.408833 -1.367286 0.097190 3 6 0 -1.034779 0.777139 1.445433 4 1 0 -0.079636 1.180691 1.792661 5 1 0 -1.782221 1.137561 2.164439 6 6 0 -1.035010 -0.781196 1.442942 7 1 0 -0.080985 -1.185872 1.792126 8 1 0 -1.785158 -1.143355 2.158136 9 1 0 -1.282145 -2.442195 -0.008468 10 1 0 -1.286059 2.442327 -0.000050 11 8 0 1.876315 2.243338 0.076794 12 6 0 -2.332222 -0.701106 -0.702800 13 1 0 -2.869231 -1.238078 -1.481508 14 6 0 -2.333503 0.702290 -0.699888 15 1 0 -2.871368 1.241489 -1.476443 16 6 0 0.413352 -0.698820 -1.112610 17 1 0 0.128188 -1.339516 -1.934190 18 6 0 0.414136 0.699083 -1.113816 19 1 0 0.125949 1.339653 -1.934288 20 8 0 2.035880 0.000772 0.407886 21 6 0 1.486299 -1.137977 -0.193056 22 6 0 1.486313 1.139094 -0.194735 23 8 0 1.877558 -2.241887 0.077851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959287 0.8577009 0.6606753 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1855685329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679310278 A.U. after 17 cycles Convg = 0.4480D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011783 -0.000019417 -0.000099670 2 6 0.000018989 -0.000110415 -0.000007430 3 6 -0.000002645 -0.000039933 0.000013055 4 1 0.000012040 -0.000039963 0.000008209 5 1 -0.000042480 0.000001620 0.000005982 6 6 0.000023959 0.000078200 0.000038866 7 1 -0.000046386 0.000012306 0.000008047 8 1 0.000033140 -0.000001850 0.000012394 9 1 0.000008778 0.000033552 -0.000019822 10 1 -0.000010651 -0.000021933 -0.000003487 11 8 -0.000023634 -0.000073000 -0.000000423 12 6 0.000019600 0.000052019 -0.000001156 13 1 0.000005313 -0.000010853 0.000002953 14 6 -0.000085314 0.000008435 0.000062328 15 1 -0.000012464 -0.000001984 0.000002143 16 6 -0.000068268 -0.000020742 0.000110608 17 1 0.000029110 0.000013084 0.000001849 18 6 0.000116201 0.000028592 -0.000019385 19 1 -0.000017844 0.000001359 -0.000005982 20 8 -0.000034736 0.000002406 0.000007869 21 6 -0.000074808 -0.000099750 -0.000041223 22 6 0.000127722 0.000149335 -0.000101852 23 8 0.000012594 0.000058932 0.000026127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149335 RMS 0.000049382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078541 RMS 0.000024614 Search for a saddle point. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.01743 0.00097 0.00178 0.00973 0.01105 Eigenvalues --- 0.01325 0.01427 0.01436 0.01506 0.01708 Eigenvalues --- 0.01868 0.01985 0.02187 0.02201 0.02257 Eigenvalues --- 0.03162 0.03558 0.04405 0.04608 0.05216 Eigenvalues --- 0.05609 0.07921 0.08151 0.08644 0.09175 Eigenvalues --- 0.09984 0.10664 0.11986 0.12044 0.13881 Eigenvalues --- 0.14424 0.15422 0.15640 0.16698 0.19457 Eigenvalues --- 0.19625 0.22413 0.23236 0.24920 0.24937 Eigenvalues --- 0.25250 0.25760 0.29395 0.30308 0.31302 Eigenvalues --- 0.32953 0.32974 0.33943 0.33957 0.34012 Eigenvalues --- 0.34083 0.34815 0.35089 0.35091 0.35280 Eigenvalues --- 0.38251 0.40554 0.41425 0.43259 0.43375 Eigenvalues --- 0.45567 0.98814 0.999351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01290 -0.00720 -0.08773 0.39917 0.16118 R6 R7 R8 R9 R10 1 -0.01158 -0.00382 -0.08338 0.41508 0.18108 R11 R12 R13 R14 R15 1 0.00049 0.00113 0.00538 -0.03467 -0.00480 R16 R17 R18 R19 R20 1 0.01646 0.00165 0.00077 0.03929 0.02925 R21 R22 R23 R24 R25 1 -0.04325 0.26052 0.25080 0.00125 0.00024 R26 R27 R28 R29 R30 1 0.06995 0.16667 -0.01663 0.00043 0.15624 R31 R32 R33 R34 R35 1 -0.03899 -0.00973 -0.09335 -0.00906 -0.01172 R36 R37 R38 R39 A1 1 -0.00707 0.00126 -0.00521 0.00038 0.01050 A2 A3 A4 A5 A6 1 0.04676 0.01716 0.01387 0.04655 0.01788 A7 A8 A9 A10 A11 1 -0.00189 -0.00619 0.01163 -0.00071 -0.00222 A12 A13 A14 A15 A16 1 -0.00172 0.01077 0.00094 -0.00665 -0.00241 A17 A18 A19 A20 A21 1 -0.00288 -0.00092 0.00191 0.01466 -0.01923 A22 A23 A24 A25 A26 1 0.01430 0.00034 -0.01899 0.04455 0.03433 A27 A28 A29 A30 A31 1 0.01410 0.04535 0.01320 0.03103 -0.01432 A32 A33 A34 A35 A36 1 -0.00401 0.00411 0.00017 -0.00019 0.00332 A37 D1 D2 D3 D4 1 -0.00295 0.06438 0.05921 0.05980 -0.11762 D5 D6 D7 D8 D9 1 -0.12279 -0.12220 0.12344 0.14550 -0.06373 D10 D11 D12 D13 D14 1 -0.04167 -0.06904 -0.07496 -0.07069 0.12109 D15 D16 D17 D18 D19 1 0.11518 0.11945 -0.14784 -0.13327 0.04843 D20 D21 D22 D23 D24 1 0.06300 0.00337 0.01122 0.00691 -0.00152 D25 D26 D27 D28 D29 1 0.00633 0.00202 0.00171 0.00956 0.00525 D30 D31 D32 D33 D34 1 0.00759 -0.01152 0.01899 -0.00013 0.00213 D35 D36 D37 D38 D39 1 -0.18118 0.19088 0.00757 0.14541 0.16086 D40 D41 D42 D43 D44 1 -0.03166 -0.01621 0.00928 0.01878 -0.16414 D45 D46 D47 D48 D49 1 -0.15464 0.04568 0.03183 -0.03254 -0.04097 RFO step: Lambda0=7.888064730D-08 Lambda=-1.53688775D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148582 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 0.00004 0.00000 0.00031 0.00031 2.86204 R2 2.05500 0.00001 0.00000 0.00002 0.00002 2.05502 R3 2.62912 0.00008 0.00000 0.00023 0.00023 2.62935 R4 4.33370 -0.00003 0.00000 -0.00361 -0.00361 4.33009 R5 4.82295 -0.00004 0.00000 -0.00313 -0.00313 4.81982 R6 2.86236 -0.00004 0.00000 -0.00031 -0.00031 2.86205 R7 2.05506 -0.00002 0.00000 -0.00009 -0.00009 2.05497 R8 2.62966 0.00002 0.00000 -0.00020 -0.00020 2.62946 R9 4.32199 0.00000 0.00000 0.00512 0.00512 4.32711 R10 4.81406 0.00001 0.00000 0.00383 0.00383 4.81789 R11 2.06640 0.00003 0.00000 0.00009 0.00009 2.06649 R12 2.07487 -0.00002 0.00000 -0.00008 -0.00008 2.07479 R13 2.94483 0.00003 0.00000 0.00008 0.00008 2.94491 R14 5.31116 0.00001 0.00000 -0.00260 -0.00260 5.30856 R15 5.27271 0.00001 0.00000 0.00116 0.00116 5.27387 R16 4.78204 -0.00006 0.00000 -0.00301 -0.00301 4.77903 R17 2.06651 -0.00002 0.00000 -0.00007 -0.00007 2.06644 R18 2.07473 0.00002 0.00000 0.00006 0.00006 2.07479 R19 5.27953 0.00000 0.00000 -0.00632 -0.00632 5.27321 R20 4.78053 0.00003 0.00000 -0.00257 -0.00257 4.77795 R21 5.30801 0.00000 0.00000 -0.00245 -0.00245 5.30556 R22 5.04709 0.00000 0.00000 0.00522 0.00522 5.05231 R23 5.06010 -0.00001 0.00000 -0.00448 -0.00448 5.05563 R24 2.27175 0.00001 0.00000 0.00000 0.00000 2.27175 R25 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05544 R26 2.65204 0.00000 0.00000 0.00004 0.00004 2.65208 R27 5.24586 -0.00001 0.00000 0.00273 0.00273 5.24860 R28 5.33743 -0.00001 0.00000 0.00062 0.00062 5.33805 R29 2.05544 0.00001 0.00000 0.00002 0.00002 2.05546 R30 5.25088 0.00003 0.00000 -0.00066 -0.00066 5.25022 R31 5.33789 0.00001 0.00000 0.00108 0.00108 5.33898 R32 2.04126 -0.00002 0.00000 -0.00010 -0.00010 2.04116 R33 2.64166 0.00007 0.00000 0.00003 0.00003 2.64168 R34 2.79632 -0.00005 0.00000 -0.00054 -0.00054 2.79577 R35 2.04104 0.00004 0.00000 0.00010 0.00010 2.04114 R36 2.79519 0.00002 0.00000 0.00042 0.00042 2.79561 R37 2.64556 0.00002 0.00000 0.00042 0.00042 2.64599 R38 2.64626 0.00001 0.00000 -0.00035 -0.00035 2.64591 R39 2.27168 0.00001 0.00000 0.00001 0.00001 2.27169 A1 2.02652 0.00002 0.00000 0.00010 0.00010 2.02662 A2 2.08316 -0.00003 0.00000 -0.00039 -0.00039 2.08277 A3 2.08811 0.00001 0.00000 0.00012 0.00012 2.08823 A4 2.02643 -0.00001 0.00000 0.00006 0.00006 2.02649 A5 2.08208 0.00001 0.00000 0.00051 0.00051 2.08259 A6 2.08822 -0.00001 0.00000 -0.00004 -0.00004 2.08817 A7 1.93392 0.00001 0.00000 0.00019 0.00019 1.93411 A8 1.85815 -0.00001 0.00000 -0.00047 -0.00047 1.85768 A9 1.96934 0.00002 0.00000 0.00027 0.00026 1.96961 A10 1.83955 0.00001 0.00000 0.00033 0.00033 1.83988 A11 1.94947 -0.00001 0.00000 -0.00025 -0.00025 1.94922 A12 1.90626 -0.00001 0.00000 -0.00008 -0.00008 1.90618 A13 1.96968 0.00000 0.00000 -0.00019 -0.00019 1.96950 A14 1.93458 -0.00003 0.00000 -0.00070 -0.00070 1.93389 A15 1.85720 0.00001 0.00000 0.00064 0.00064 1.85784 A16 1.94918 0.00002 0.00000 0.00006 0.00006 1.94924 A17 1.90596 0.00001 0.00000 0.00032 0.00032 1.90628 A18 1.84004 0.00000 0.00000 -0.00008 -0.00007 1.83997 A19 2.09768 -0.00002 0.00000 -0.00019 -0.00019 2.09749 A20 2.06933 0.00001 0.00000 0.00015 0.00015 2.06948 A21 2.08829 0.00000 0.00000 -0.00003 -0.00003 2.08826 A22 2.06961 -0.00001 0.00000 -0.00005 -0.00005 2.06956 A23 2.09739 0.00001 0.00000 0.00009 0.00009 2.09747 A24 2.08828 0.00000 0.00000 -0.00002 -0.00002 2.08826 A25 2.20511 0.00004 0.00000 0.00072 0.00072 2.20583 A26 2.08064 0.00000 0.00000 0.00054 0.00053 2.08118 A27 1.87225 -0.00003 0.00000 0.00014 0.00014 1.87239 A28 2.20630 -0.00005 0.00000 -0.00050 -0.00050 2.20580 A29 1.87271 0.00004 0.00000 -0.00004 -0.00004 1.87267 A30 2.08173 0.00000 0.00000 -0.00033 -0.00033 2.08140 A31 1.89909 0.00004 0.00000 0.00012 0.00012 1.89921 A32 1.88598 0.00001 0.00000 -0.00002 -0.00002 1.88596 A33 2.27650 -0.00004 0.00000 0.00010 0.00010 2.27660 A34 2.12052 0.00003 0.00000 -0.00010 -0.00010 2.12042 A35 2.27674 0.00005 0.00000 -0.00002 -0.00002 2.27671 A36 2.12018 0.00001 0.00000 0.00022 0.00022 2.12040 A37 1.88604 -0.00006 0.00000 -0.00016 -0.00016 1.88589 D1 -0.78771 0.00001 0.00000 0.00071 0.00071 -0.78701 D2 1.20389 0.00001 0.00000 0.00093 0.00093 1.20482 D3 -2.98846 0.00000 0.00000 0.00068 0.00068 -2.98778 D4 2.78719 -0.00002 0.00000 0.00109 0.00109 2.78827 D5 -1.50440 -0.00002 0.00000 0.00131 0.00131 -1.50308 D6 0.58644 -0.00002 0.00000 0.00106 0.00106 0.58750 D7 -0.62110 0.00003 0.00000 0.00017 0.00017 -0.62093 D8 2.77289 0.00002 0.00000 0.00013 0.00013 2.77303 D9 2.96918 0.00001 0.00000 0.00057 0.00057 2.96976 D10 0.07999 -0.00001 0.00000 0.00054 0.00054 0.08053 D11 2.98733 0.00001 0.00000 0.00033 0.00033 2.98767 D12 0.78618 0.00001 0.00000 0.00096 0.00096 0.78713 D13 -1.20581 0.00002 0.00000 0.00104 0.00104 -1.20477 D14 -0.59008 -0.00002 0.00000 0.00158 0.00158 -0.58850 D15 -2.79123 -0.00001 0.00000 0.00220 0.00220 -2.78903 D16 1.49997 0.00000 0.00000 0.00228 0.00228 1.50225 D17 -2.77185 0.00001 0.00000 -0.00071 -0.00071 -2.77256 D18 0.62201 0.00003 0.00000 -0.00037 -0.00037 0.62164 D19 -0.08161 -0.00001 0.00000 0.00061 0.00061 -0.08100 D20 -2.97093 0.00000 0.00000 0.00095 0.00095 -2.96999 D21 0.00241 0.00001 0.00000 -0.00186 -0.00186 0.00055 D22 2.19572 -0.00002 0.00000 -0.00290 -0.00290 2.19283 D23 -2.05930 -0.00001 0.00000 -0.00276 -0.00276 -2.06206 D24 -2.18997 -0.00001 0.00000 -0.00213 -0.00213 -2.19210 D25 0.00334 -0.00004 0.00000 -0.00316 -0.00316 0.00018 D26 2.03150 -0.00002 0.00000 -0.00302 -0.00302 2.02847 D27 2.06530 0.00000 0.00000 -0.00234 -0.00234 2.06296 D28 -2.02458 -0.00003 0.00000 -0.00337 -0.00337 -2.02795 D29 0.00359 -0.00002 0.00000 -0.00323 -0.00323 0.00035 D30 0.00001 -0.00002 0.00000 -0.00028 -0.00028 -0.00027 D31 2.89056 0.00000 0.00000 -0.00023 -0.00023 2.89033 D32 -2.89070 0.00000 0.00000 0.00008 0.00008 -2.89062 D33 -0.00016 0.00001 0.00000 0.00013 0.00013 -0.00002 D34 0.00490 -0.00002 0.00000 -0.00398 -0.00398 0.00091 D35 -2.61326 -0.00001 0.00000 -0.00221 -0.00221 -2.61547 D36 2.61743 -0.00001 0.00000 -0.00115 -0.00115 2.61628 D37 -0.00073 0.00000 0.00000 0.00062 0.00063 -0.00011 D38 2.73233 0.00002 0.00000 0.00196 0.00197 2.73430 D39 -0.42997 -0.00002 0.00000 0.00065 0.00065 -0.42932 D40 0.07526 0.00000 0.00000 -0.00071 -0.00071 0.07455 D41 -3.08704 -0.00004 0.00000 -0.00202 -0.00202 -3.08907 D42 3.09053 -0.00005 0.00000 -0.00229 -0.00229 3.08825 D43 -0.07401 0.00001 0.00000 -0.00036 -0.00036 -0.07437 D44 0.42825 -0.00003 0.00000 -0.00059 -0.00059 0.42766 D45 -2.73630 0.00003 0.00000 0.00134 0.00134 -2.73496 D46 -0.12285 0.00000 0.00000 0.00046 0.00046 -0.12239 D47 3.03723 0.00004 0.00000 0.00164 0.00164 3.03887 D48 -3.03966 0.00004 0.00000 0.00162 0.00162 -3.03804 D49 0.12241 -0.00001 0.00000 -0.00009 -0.00009 0.12231 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005112 0.001800 NO RMS Displacement 0.001486 0.001200 NO Predicted change in Energy=-7.290390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012587 0.046026 -0.010693 2 6 0 0.012183 0.045070 2.723782 3 6 0 1.407481 0.001458 0.577585 4 1 0 1.972835 -0.842920 0.173574 5 1 0 1.925837 0.899383 0.216345 6 6 0 1.407305 0.001351 2.135963 7 1 0 1.972700 -0.842960 2.539992 8 1 0 1.925245 0.899378 2.497550 9 1 0 -0.059021 -0.102561 3.798803 10 1 0 -0.058471 -0.101297 -1.085789 11 8 0 0.775410 -3.152855 -0.885577 12 6 0 -0.985875 0.750196 2.058344 13 1 0 -1.869388 1.086339 2.596387 14 6 0 -0.985723 0.750520 0.654922 15 1 0 -1.869137 1.086893 0.116845 16 6 0 -0.730238 -2.015451 2.055733 17 1 0 -1.595964 -1.933097 2.696380 18 6 0 -0.730133 -2.015993 0.657816 19 1 0 -1.595702 -1.933342 0.017009 20 8 0 1.134453 -3.227245 1.357105 21 6 0 0.418832 -2.837014 2.495593 22 6 0 0.418922 -2.837650 0.218390 23 8 0 0.775691 -3.150889 3.599784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734475 0.000000 3 C 1.514526 2.560258 0.000000 4 H 2.160267 3.337101 1.093538 0.000000 5 H 2.107200 3.267899 1.097932 1.743461 0.000000 6 C 2.560345 1.514532 1.558378 2.209885 2.181804 7 H 3.337414 2.160093 2.209877 2.366418 2.904702 8 H 3.267683 2.107328 2.181881 2.904949 2.281205 9 H 3.813065 1.087444 3.540861 4.221239 4.216344 10 H 1.087467 3.813036 2.219547 2.502440 2.575731 11 O 3.402964 4.882285 3.534127 2.809169 4.354118 12 C 2.402851 1.391449 2.912286 3.852836 3.448664 13 H 3.379489 2.154247 3.998800 4.935053 4.483669 14 C 1.391394 2.402844 2.508885 3.394675 2.948168 15 H 2.154194 3.379479 3.482338 4.299785 3.800906 16 C 3.011908 2.289808 3.289786 3.496278 4.351361 17 H 3.719221 2.549516 4.153610 4.504372 5.155249 18 C 2.291388 3.011183 2.940398 2.986073 3.968436 19 H 2.550540 3.718336 3.616187 3.734701 4.523859 20 O 3.720720 3.719588 3.332675 2.790813 4.353927 21 C 3.841669 2.919561 3.565544 3.432654 4.628898 22 C 2.921160 3.840898 3.027674 2.528954 4.029418 23 O 4.882431 3.400658 4.412498 4.301022 5.401407 6 7 8 9 10 6 C 0.000000 7 H 1.093514 0.000000 8 H 1.097934 1.743501 0.000000 9 H 2.219447 2.502136 2.575743 0.000000 10 H 3.541006 4.221612 4.216254 4.884592 0.000000 11 O 4.413390 4.301586 5.402616 5.651901 3.169771 12 C 2.508804 3.394598 2.947842 2.148360 3.386841 13 H 3.482227 4.299653 3.800521 2.477240 4.271806 14 C 2.912270 3.852913 3.448358 3.386815 2.148363 15 H 3.998788 4.935148 4.483331 4.271784 2.477223 16 C 2.939900 2.985819 3.967747 2.673569 3.739575 17 H 3.616044 3.734731 4.523423 2.632184 4.474838 18 C 3.289868 3.496269 4.351441 3.738637 2.675322 19 H 4.153438 4.504206 5.155041 4.473825 2.633559 20 O 3.332401 2.790465 4.353732 4.141246 4.142746 21 C 3.027000 2.528384 4.028636 3.066583 4.531916 22 C 3.565658 3.432616 4.629142 4.530839 3.068618 23 O 3.532467 2.807584 4.352133 3.166805 5.652471 11 12 13 14 15 11 O 0.000000 12 C 5.196403 0.000000 13 H 6.090140 1.087694 0.000000 14 C 4.550941 1.403422 2.159381 0.000000 15 H 5.096464 2.159383 2.479543 1.087701 0.000000 16 C 3.494563 2.777438 3.348294 3.110971 3.831569 17 H 4.465606 2.824776 3.033440 3.426623 3.981076 18 C 2.437454 3.111058 3.831504 2.778295 3.349310 19 H 2.814969 3.426414 3.980775 2.825264 3.034229 20 O 2.272459 4.561530 5.400545 4.561888 5.401072 21 C 3.414560 3.877171 4.542995 4.269806 5.127405 22 C 1.202157 4.269839 5.127273 3.877957 4.543959 23 O 4.485361 4.549463 5.094836 5.195747 6.089727 16 17 18 19 20 16 C 0.000000 17 H 1.080135 0.000000 18 C 1.397917 2.216365 0.000000 19 H 2.216341 2.679370 1.080127 0.000000 20 O 2.331007 3.305094 2.330841 3.305115 0.000000 21 C 1.479460 2.217382 2.317676 3.319390 1.400196 22 C 2.317846 3.319399 1.479373 2.217439 1.400157 23 O 2.437444 2.814942 3.494377 4.465669 2.272476 21 22 23 21 C 0.000000 22 C 2.277203 0.000000 23 O 1.202124 3.414561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.410776 -1.367530 0.100430 2 6 0 1.409969 1.366945 0.099595 3 6 0 1.034285 -0.779143 1.444247 4 1 0 0.079295 -1.183118 1.791555 5 1 0 1.782381 -1.140334 2.162124 6 6 0 1.034237 0.779235 1.443927 7 1 0 0.079309 1.183300 1.791228 8 1 0 1.782539 1.140872 2.161369 9 1 0 1.283632 2.441959 -0.004899 10 1 0 1.284684 -2.442633 -0.003679 11 8 0 -1.877725 -2.242386 0.077071 12 6 0 2.333096 0.701436 -0.701070 13 1 0 2.870570 1.239413 -1.478746 14 6 0 2.333361 -0.701986 -0.700735 15 1 0 2.871025 -1.240129 -1.478175 16 6 0 -0.413548 0.698818 -1.113506 17 1 0 -0.126763 1.339397 -1.934545 18 6 0 -0.414111 -0.699099 -1.113425 19 1 0 -0.127087 -1.339973 -1.934139 20 8 0 -2.035711 0.000324 0.407772 21 6 0 -1.485816 1.138760 -0.193999 22 6 0 -1.486476 -1.138444 -0.193885 23 8 0 -1.875842 2.242975 0.077461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959115 0.8577564 0.6606773 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1890351807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679310819 A.U. after 17 cycles Convg = 0.4004D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004081 -0.000029761 0.000011259 2 6 -0.000011603 0.000020416 0.000007720 3 6 0.000011591 0.000015824 -0.000016463 4 1 -0.000004668 0.000017773 -0.000002551 5 1 0.000005313 0.000001461 0.000002076 6 6 -0.000012503 -0.000017629 -0.000000331 7 1 0.000022626 0.000016300 -0.000004054 8 1 -0.000009345 -0.000002946 -0.000004248 9 1 0.000001352 0.000011770 0.000013653 10 1 0.000004021 0.000007558 0.000005514 11 8 0.000010973 0.000031170 0.000014467 12 6 -0.000002378 -0.000023742 0.000018407 13 1 -0.000006999 -0.000002235 0.000000003 14 6 0.000000804 -0.000016588 -0.000026429 15 1 -0.000000559 -0.000000018 0.000000624 16 6 0.000023129 -0.000020380 -0.000024782 17 1 0.000001766 0.000009543 -0.000008317 18 6 -0.000026076 0.000036526 -0.000004463 19 1 0.000009977 0.000005028 -0.000004443 20 8 0.000007436 -0.000004547 0.000040424 21 6 0.000032624 0.000018742 -0.000026341 22 6 -0.000052199 -0.000047473 -0.000010179 23 8 -0.000001202 -0.000026795 0.000018451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052199 RMS 0.000017688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030181 RMS 0.000008366 Search for a saddle point. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.01764 0.00092 0.00225 0.00997 0.01031 Eigenvalues --- 0.01300 0.01427 0.01456 0.01505 0.01712 Eigenvalues --- 0.01888 0.01984 0.02187 0.02199 0.02270 Eigenvalues --- 0.03170 0.03648 0.04415 0.04621 0.05232 Eigenvalues --- 0.05613 0.07922 0.08159 0.08661 0.09177 Eigenvalues --- 0.09998 0.10668 0.11992 0.12062 0.13893 Eigenvalues --- 0.14426 0.15422 0.15639 0.16718 0.19458 Eigenvalues --- 0.19628 0.22426 0.23238 0.24918 0.24936 Eigenvalues --- 0.25250 0.25764 0.29396 0.30307 0.31306 Eigenvalues --- 0.32956 0.32981 0.33944 0.33958 0.34011 Eigenvalues --- 0.34082 0.34822 0.35089 0.35091 0.35284 Eigenvalues --- 0.38255 0.40549 0.41442 0.43256 0.43354 Eigenvalues --- 0.45582 0.98807 0.999331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01330 -0.00839 -0.08667 0.39536 0.15997 R6 R7 R8 R9 R10 1 -0.01098 -0.00412 -0.08318 0.41734 0.18167 R11 R12 R13 R14 R15 1 -0.00021 0.00116 0.00581 -0.04242 -0.00538 R16 R17 R18 R19 R20 1 0.01937 0.00211 0.00019 0.03010 0.02091 R21 R22 R23 R24 R25 1 -0.04636 0.27168 0.25195 0.00128 0.00053 R26 R27 R28 R29 R30 1 0.07039 0.16715 -0.01714 0.00050 0.15115 R31 R32 R33 R34 R35 1 -0.04234 -0.00977 -0.09268 -0.00926 -0.01125 R36 R37 R38 R39 A1 1 -0.00753 0.00116 -0.00507 0.00065 0.01016 A2 A3 A4 A5 A6 1 0.04608 0.01683 0.01416 0.04655 0.01724 A7 A8 A9 A10 A11 1 -0.00319 -0.00476 0.01143 -0.00063 -0.00179 A12 A13 A14 A15 A16 1 -0.00206 0.01238 0.00256 -0.00787 -0.00232 A17 A18 A19 A20 A21 1 -0.00523 -0.00096 0.00127 0.01546 -0.01882 A22 A23 A24 A25 A26 1 0.01488 0.00004 -0.01886 0.04194 0.03464 A27 A28 A29 A30 A31 1 0.01587 0.04694 0.01125 0.03071 -0.01435 A32 A33 A34 A35 A36 1 -0.00524 0.00568 -0.00012 -0.00159 0.00347 A37 D1 D2 D3 D4 1 -0.00186 0.06283 0.05789 0.05888 -0.11565 D5 D6 D7 D8 D9 1 -0.12059 -0.11960 0.12326 0.14349 -0.06027 D10 D11 D12 D13 D14 1 -0.04003 -0.06204 -0.07061 -0.06642 0.12776 D15 D16 D17 D18 D19 1 0.11918 0.12337 -0.14973 -0.13771 0.04641 D20 D21 D22 D23 D24 1 0.05844 -0.00211 0.00926 0.00351 -0.00543 D25 D26 D27 D28 D29 1 0.00594 0.00019 -0.00233 0.00904 0.00329 D30 D31 D32 D33 D34 1 0.00821 -0.00916 0.01723 -0.00013 -0.00008 D35 D36 D37 D38 D39 1 -0.18101 0.18917 0.00823 0.14559 0.16272 D40 D41 D42 D43 D44 1 -0.03081 -0.01367 0.01567 0.01677 -0.15635 D45 D46 D47 D48 D49 1 -0.15525 0.04361 0.02823 -0.03740 -0.03832 RFO step: Lambda0=3.840632881D-10 Lambda=-2.30281133D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071920 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 -0.00001 0.00000 0.00005 0.00005 2.86209 R2 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05499 R3 2.62935 0.00000 0.00000 0.00012 0.00012 2.62947 R4 4.33009 -0.00001 0.00000 -0.00286 -0.00286 4.32723 R5 4.81982 0.00000 0.00000 -0.00185 -0.00185 4.81797 R6 2.86205 0.00001 0.00000 -0.00001 -0.00001 2.86204 R7 2.05497 0.00000 0.00000 0.00004 0.00004 2.05501 R8 2.62946 -0.00001 0.00000 -0.00007 -0.00007 2.62938 R9 4.32711 0.00000 0.00000 0.00251 0.00251 4.32962 R10 4.81789 -0.00001 0.00000 0.00124 0.00124 4.81913 R11 2.06649 -0.00001 0.00000 -0.00004 -0.00004 2.06645 R12 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 R13 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 R14 5.30856 -0.00001 0.00000 0.00057 0.00057 5.30913 R15 5.27387 0.00000 0.00000 -0.00023 -0.00023 5.27364 R16 4.77903 0.00002 0.00000 0.00098 0.00098 4.78001 R17 2.06644 0.00001 0.00000 0.00003 0.00003 2.06647 R18 2.07479 -0.00001 0.00000 -0.00001 -0.00001 2.07478 R19 5.27321 0.00000 0.00000 0.00233 0.00233 5.27554 R20 4.77795 0.00000 0.00000 0.00107 0.00107 4.77902 R21 5.30556 0.00001 0.00000 0.00121 0.00121 5.30678 R22 5.05231 0.00002 0.00000 0.00325 0.00325 5.05556 R23 5.05563 0.00000 0.00000 -0.00263 -0.00263 5.05300 R24 2.27175 -0.00002 0.00000 -0.00003 -0.00003 2.27172 R25 2.05544 0.00000 0.00000 0.00001 0.00001 2.05546 R26 2.65208 0.00002 0.00000 0.00002 0.00002 2.65211 R27 5.24860 0.00000 0.00000 0.00108 0.00108 5.24967 R28 5.33805 0.00000 0.00000 0.00046 0.00046 5.33851 R29 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R30 5.25022 -0.00002 0.00000 -0.00216 -0.00216 5.24806 R31 5.33898 -0.00001 0.00000 -0.00196 -0.00196 5.33701 R32 2.04116 0.00000 0.00000 -0.00002 -0.00002 2.04114 R33 2.64168 -0.00001 0.00000 0.00001 0.00001 2.64169 R34 2.79577 0.00001 0.00000 -0.00015 -0.00015 2.79563 R35 2.04114 0.00000 0.00000 0.00000 0.00000 2.04115 R36 2.79561 -0.00001 0.00000 0.00018 0.00018 2.79579 R37 2.64599 -0.00003 0.00000 0.00010 0.00010 2.64609 R38 2.64591 0.00003 0.00000 -0.00011 -0.00011 2.64581 R39 2.27169 0.00002 0.00000 0.00003 0.00003 2.27171 A1 2.02662 -0.00001 0.00000 -0.00015 -0.00015 2.02647 A2 2.08277 0.00000 0.00000 -0.00020 -0.00020 2.08257 A3 2.08823 0.00000 0.00000 -0.00007 -0.00007 2.08815 A4 2.02649 0.00000 0.00000 0.00008 0.00008 2.02657 A5 2.08259 0.00000 0.00000 0.00019 0.00019 2.08278 A6 2.08817 0.00000 0.00000 0.00000 0.00000 2.08818 A7 1.93411 0.00000 0.00000 -0.00002 -0.00002 1.93409 A8 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A9 1.96961 0.00000 0.00000 -0.00002 -0.00002 1.96959 A10 1.83988 0.00000 0.00000 0.00002 0.00002 1.83990 A11 1.94922 0.00000 0.00000 -0.00001 -0.00001 1.94921 A12 1.90618 0.00000 0.00000 0.00002 0.00002 1.90619 A13 1.96950 0.00000 0.00000 0.00007 0.00007 1.96956 A14 1.93389 0.00001 0.00000 0.00016 0.00016 1.93405 A15 1.85784 0.00000 0.00000 -0.00007 -0.00007 1.85776 A16 1.94924 0.00000 0.00000 0.00004 0.00004 1.94928 A17 1.90628 0.00000 0.00000 -0.00011 -0.00011 1.90617 A18 1.83997 0.00000 0.00000 -0.00011 -0.00011 1.83985 A19 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A20 2.06948 0.00000 0.00000 0.00008 0.00008 2.06957 A21 2.08826 0.00000 0.00000 -0.00001 -0.00001 2.08826 A22 2.06956 0.00000 0.00000 -0.00004 -0.00004 2.06952 A23 2.09747 0.00000 0.00000 0.00002 0.00002 2.09750 A24 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A25 2.20583 -0.00002 0.00000 0.00002 0.00002 2.20585 A26 2.08118 0.00000 0.00000 0.00017 0.00017 2.08135 A27 1.87239 0.00002 0.00000 0.00019 0.00019 1.87258 A28 2.20580 0.00002 0.00000 -0.00003 -0.00004 2.20576 A29 1.87267 -0.00002 0.00000 -0.00022 -0.00022 1.87245 A30 2.08140 0.00000 0.00000 -0.00021 -0.00021 2.08119 A31 1.89921 -0.00001 0.00000 -0.00002 -0.00002 1.89918 A32 1.88596 0.00000 0.00000 -0.00005 -0.00005 1.88591 A33 2.27660 0.00001 0.00000 0.00015 0.00015 2.27675 A34 2.12042 0.00000 0.00000 -0.00009 -0.00009 2.12033 A35 2.27671 -0.00001 0.00000 -0.00018 -0.00018 2.27653 A36 2.12040 0.00000 0.00000 0.00007 0.00007 2.12047 A37 1.88589 0.00001 0.00000 0.00009 0.00009 1.88597 D1 -0.78701 0.00000 0.00000 -0.00026 -0.00026 -0.78727 D2 1.20482 0.00000 0.00000 -0.00024 -0.00024 1.20458 D3 -2.98778 0.00000 0.00000 -0.00022 -0.00022 -2.98800 D4 2.78827 0.00000 0.00000 0.00076 0.00076 2.78904 D5 -1.50308 0.00000 0.00000 0.00078 0.00078 -1.50230 D6 0.58750 0.00000 0.00000 0.00081 0.00081 0.58830 D7 -0.62093 -0.00001 0.00000 -0.00051 -0.00051 -0.62144 D8 2.77303 -0.00001 0.00000 -0.00045 -0.00045 2.77257 D9 2.96976 0.00000 0.00000 0.00057 0.00057 2.97033 D10 0.08053 0.00000 0.00000 0.00062 0.00062 0.08115 D11 2.98767 0.00000 0.00000 0.00031 0.00031 2.98797 D12 0.78713 0.00000 0.00000 0.00007 0.00007 0.78720 D13 -1.20477 0.00000 0.00000 0.00016 0.00016 -1.20461 D14 -0.58850 0.00001 0.00000 0.00095 0.00095 -0.58755 D15 -2.78903 0.00000 0.00000 0.00071 0.00071 -2.78833 D16 1.50225 0.00000 0.00000 0.00080 0.00080 1.50305 D17 -2.77256 0.00000 0.00000 -0.00032 -0.00032 -2.77288 D18 0.62164 -0.00001 0.00000 -0.00066 -0.00066 0.62098 D19 -0.08100 0.00000 0.00000 0.00037 0.00037 -0.08063 D20 -2.96999 0.00000 0.00000 0.00003 0.00003 -2.96996 D21 0.00055 0.00000 0.00000 -0.00099 -0.00099 -0.00044 D22 2.19283 0.00001 0.00000 -0.00068 -0.00068 2.19214 D23 -2.06206 0.00000 0.00000 -0.00087 -0.00087 -2.06293 D24 -2.19210 0.00000 0.00000 -0.00094 -0.00094 -2.19304 D25 0.00018 0.00001 0.00000 -0.00063 -0.00063 -0.00046 D26 2.02847 0.00000 0.00000 -0.00081 -0.00081 2.02766 D27 2.06296 0.00000 0.00000 -0.00096 -0.00096 2.06200 D28 -2.02795 0.00001 0.00000 -0.00066 -0.00066 -2.02861 D29 0.00035 0.00000 0.00000 -0.00084 -0.00084 -0.00049 D30 -0.00027 0.00001 0.00000 0.00044 0.00044 0.00017 D31 2.89033 0.00000 0.00000 0.00039 0.00039 2.89072 D32 -2.89062 0.00000 0.00000 0.00010 0.00010 -2.89052 D33 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D34 0.00091 0.00000 0.00000 -0.00132 -0.00132 -0.00040 D35 -2.61547 0.00000 0.00000 -0.00034 -0.00034 -2.61581 D36 2.61628 0.00000 0.00000 -0.00050 -0.00050 2.61578 D37 -0.00011 0.00000 0.00000 0.00048 0.00048 0.00038 D38 2.73430 -0.00001 0.00000 0.00033 0.00033 2.73462 D39 -0.42932 0.00000 0.00000 0.00085 0.00085 -0.42847 D40 0.07455 0.00000 0.00000 -0.00037 -0.00037 0.07418 D41 -3.08907 0.00001 0.00000 0.00015 0.00015 -3.08891 D42 3.08825 0.00002 0.00000 0.00037 0.00037 3.08861 D43 -0.07437 0.00000 0.00000 -0.00045 -0.00045 -0.07482 D44 0.42766 0.00001 0.00000 0.00120 0.00120 0.42886 D45 -2.73496 -0.00001 0.00000 0.00039 0.00038 -2.73457 D46 -0.12239 0.00000 0.00000 0.00009 0.00009 -0.12230 D47 3.03887 -0.00001 0.00000 -0.00038 -0.00038 3.03848 D48 -3.03804 -0.00001 0.00000 -0.00051 -0.00051 -3.03855 D49 0.12231 0.00000 0.00000 0.00022 0.00022 0.12253 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003138 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.149559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012639 0.044893 -0.010365 2 6 0 0.012254 0.046098 2.724184 3 6 0 1.407573 0.001320 0.577964 4 1 0 1.973392 -0.842856 0.174235 5 1 0 1.925428 0.899427 0.216472 6 6 0 1.407335 0.001658 2.136343 7 1 0 1.972636 -0.842586 2.540683 8 1 0 1.925524 0.899676 2.497577 9 1 0 -0.059038 -0.100901 3.799309 10 1 0 -0.058129 -0.102585 -1.085447 11 8 0 0.774826 -3.151936 -0.886288 12 6 0 -0.985960 0.750401 2.058191 13 1 0 -1.869526 1.086832 2.595982 14 6 0 -0.985730 0.749893 0.654756 15 1 0 -1.869105 1.085959 0.116426 16 6 0 -0.730083 -2.015797 2.055737 17 1 0 -1.595592 -1.933158 2.696622 18 6 0 -0.730265 -2.015483 0.657815 19 1 0 -1.596032 -1.932900 0.017265 20 8 0 1.134261 -3.227513 1.356276 21 6 0 0.418976 -2.837492 2.495111 22 6 0 0.418485 -2.837494 0.217930 23 8 0 0.775961 -3.152116 3.599063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734549 0.000000 3 C 1.514552 2.560309 0.000000 4 H 2.160261 3.337445 1.093517 0.000000 5 H 2.107236 3.267572 1.097928 1.743454 0.000000 6 C 2.560351 1.514524 1.558379 2.209862 2.181814 7 H 3.337222 2.160215 2.209919 2.366448 2.904960 8 H 3.267959 2.107261 2.181796 2.904587 2.281105 9 H 3.813136 1.087467 3.540969 4.221662 4.216098 10 H 1.087455 3.813180 2.219462 2.502374 2.575562 11 O 3.401160 4.883077 3.533755 2.809470 4.353563 12 C 2.402887 1.391410 2.912249 3.852988 3.448234 13 H 3.379530 2.154220 3.998764 4.935238 4.483176 14 C 1.391457 2.402880 2.508816 3.394724 2.947761 15 H 2.154264 3.379530 3.482251 4.299819 3.800432 16 C 3.011122 2.291134 3.289703 3.496372 4.351226 17 H 3.718450 2.550172 4.153301 4.504313 5.154829 18 C 2.289874 3.011865 2.940105 2.986413 3.967895 19 H 2.549560 3.718928 3.616246 3.735455 4.523543 20 O 3.719460 3.721102 3.332541 2.790690 4.353933 21 C 3.840659 2.921128 3.565337 3.432382 4.628840 22 C 2.919758 3.842061 3.027669 2.529471 4.029324 23 O 4.881752 3.402533 4.412497 4.300694 5.401685 6 7 8 9 10 6 C 0.000000 7 H 1.093528 0.000000 8 H 1.097928 1.743432 0.000000 9 H 2.219510 2.502386 2.575684 0.000000 10 H 3.540957 4.221424 4.216333 4.884756 0.000000 11 O 4.413788 4.302555 5.402797 5.653226 3.167336 12 C 2.508902 3.394657 2.948234 2.148346 3.386874 13 H 3.482340 4.299759 3.800937 2.477210 4.271860 14 C 2.912339 3.852874 3.448743 3.386860 2.148364 15 H 3.998853 4.935107 4.483725 4.271838 2.477250 16 C 2.940269 2.986015 3.968306 2.675289 3.738841 17 H 3.615936 3.734422 4.523585 2.633264 4.474240 18 C 3.290021 3.496649 4.351562 3.739673 2.673931 19 H 4.153700 4.504644 5.155269 4.474643 2.632712 20 O 3.333259 2.791696 4.354578 4.143438 4.141132 21 C 3.027597 2.528949 4.029407 3.068935 4.530755 22 C 3.566359 3.433689 4.629730 4.532466 3.066868 23 O 3.533338 2.808225 4.353365 3.169737 5.651546 11 12 13 14 15 11 O 0.000000 12 C 5.196014 0.000000 13 H 6.089824 1.087701 0.000000 14 C 4.549577 1.403435 2.159394 0.000000 15 H 5.094660 2.159396 2.479555 1.087699 0.000000 16 C 3.494435 2.778008 3.349104 3.110811 3.831343 17 H 4.465596 2.825019 3.034057 3.426355 3.980865 18 C 2.437432 3.110716 3.831288 2.777153 3.347985 19 H 2.814858 3.426029 3.980372 2.824225 3.032806 20 O 2.272444 4.561998 5.401220 4.561387 5.400322 21 C 3.414581 3.877850 4.543978 4.269595 5.127078 22 C 1.202144 4.269897 5.127422 3.877110 4.542780 23 O 4.485352 4.550636 5.096416 5.195977 6.089861 16 17 18 19 20 16 C 0.000000 17 H 1.080124 0.000000 18 C 1.397923 2.216372 0.000000 19 H 2.216328 2.679357 1.080128 0.000000 20 O 2.330940 3.305144 2.330949 3.305068 0.000000 21 C 1.479382 2.217411 2.317782 3.319378 1.400248 22 C 2.317743 3.319374 1.479468 2.217394 1.400101 23 O 2.437467 2.815053 3.494509 4.465660 2.272479 21 22 23 21 C 0.000000 22 C 2.277182 0.000000 23 O 1.202138 3.414504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.409241 -1.367521 0.100547 2 6 0 1.411506 1.367027 0.099458 3 6 0 1.034027 -0.778562 1.444501 4 1 0 0.079007 -1.181812 1.792504 5 1 0 1.782351 -1.140065 2.161978 6 6 0 1.034984 0.779817 1.443779 7 1 0 0.080318 1.184635 1.790966 8 1 0 1.783407 1.141040 2.161294 9 1 0 1.286180 2.442159 -0.005271 10 1 0 1.282534 -2.442594 -0.002997 11 8 0 -1.877432 -2.242247 0.077585 12 6 0 2.333566 0.700401 -0.701440 13 1 0 2.871460 1.237709 -1.479299 14 6 0 2.332503 -0.703033 -0.700823 15 1 0 2.869602 -1.241845 -1.478187 16 6 0 -0.413704 0.698805 -1.113547 17 1 0 -0.126533 1.339283 -1.934515 18 6 0 -0.413870 -0.699118 -1.113136 19 1 0 -0.127162 -1.340074 -1.933898 20 8 0 -2.035834 0.000497 0.407750 21 6 0 -1.485866 1.138910 -0.194119 22 6 0 -1.486586 -1.138272 -0.193760 23 8 0 -1.876231 2.243105 0.076998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958867 0.8577323 0.6606669 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1820842249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679310916 A.U. after 7 cycles Convg = 0.9336D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009804 0.000006637 0.000010618 2 6 -0.000007949 -0.000016476 -0.000018591 3 6 -0.000005130 -0.000000926 0.000001210 4 1 0.000003672 0.000002160 -0.000001502 5 1 -0.000002907 0.000000776 0.000000170 6 6 0.000001032 0.000009748 0.000007803 7 1 -0.000001540 0.000009489 -0.000000736 8 1 -0.000000044 0.000005472 0.000001399 9 1 0.000000391 -0.000001656 -0.000005040 10 1 -0.000003493 -0.000001923 -0.000003986 11 8 0.000001514 -0.000012197 0.000000199 12 6 0.000006525 -0.000005318 0.000002204 13 1 -0.000001530 -0.000003848 -0.000000488 14 6 0.000003240 -0.000001879 0.000000793 15 1 -0.000003104 -0.000004789 0.000000294 16 6 -0.000005466 0.000011311 0.000012782 17 1 0.000005078 0.000003564 0.000000198 18 6 0.000013344 -0.000009363 0.000007676 19 1 0.000001507 0.000001382 0.000002127 20 8 -0.000003304 -0.000005411 0.000012517 21 6 -0.000004265 -0.000015968 -0.000017330 22 6 0.000011677 0.000023962 -0.000016804 23 8 0.000000555 0.000005253 0.000004485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023962 RMS 0.000007736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010970 RMS 0.000003697 Search for a saddle point. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.01766 0.00132 0.00227 0.00978 0.01002 Eigenvalues --- 0.01288 0.01423 0.01462 0.01506 0.01710 Eigenvalues --- 0.01896 0.01983 0.02186 0.02196 0.02277 Eigenvalues --- 0.03194 0.03715 0.04424 0.04635 0.05251 Eigenvalues --- 0.05616 0.07924 0.08167 0.08671 0.09177 Eigenvalues --- 0.10006 0.10673 0.11993 0.12072 0.13896 Eigenvalues --- 0.14425 0.15423 0.15639 0.16729 0.19459 Eigenvalues --- 0.19632 0.22441 0.23239 0.24919 0.24936 Eigenvalues --- 0.25249 0.25763 0.29398 0.30309 0.31305 Eigenvalues --- 0.32957 0.32986 0.33944 0.33958 0.34012 Eigenvalues --- 0.34082 0.34828 0.35089 0.35091 0.35286 Eigenvalues --- 0.38251 0.40551 0.41457 0.43253 0.43332 Eigenvalues --- 0.45596 0.98809 0.999341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01207 -0.00738 -0.08757 0.39479 0.15338 R6 R7 R8 R9 R10 1 -0.01401 -0.00530 -0.08379 0.41861 0.18095 R11 R12 R13 R14 R15 1 0.00137 0.00082 0.00567 -0.02974 -0.00453 R16 R17 R18 R19 R20 1 0.00727 0.00096 0.00148 0.04035 0.03148 R21 R22 R23 R24 R25 1 -0.04460 0.26456 0.24387 0.00187 0.00003 R26 R27 R28 R29 R30 1 0.06848 0.16921 -0.02026 0.00060 0.15908 R31 R32 R33 R34 R35 1 -0.03826 -0.00981 -0.09242 -0.01119 -0.01100 R36 R37 R38 R39 A1 1 -0.00641 0.00342 -0.00718 0.00010 0.01220 A2 A3 A4 A5 A6 1 0.04579 0.01720 0.01304 0.04705 0.01717 A7 A8 A9 A10 A11 1 -0.00063 -0.00743 0.01286 -0.00006 -0.00364 A12 A13 A14 A15 A16 1 -0.00227 0.00928 -0.00286 -0.00397 -0.00135 A17 A18 A19 A20 A21 1 -0.00192 0.00002 0.00071 0.01497 -0.01887 A22 A23 A24 A25 A26 1 0.01422 -0.00004 -0.01899 0.04695 0.03474 A27 A28 A29 A30 A31 1 0.01221 0.04189 0.01553 0.03183 -0.01333 A32 A33 A34 A35 A36 1 -0.00334 0.00336 0.00017 0.00137 0.00395 A37 D1 D2 D3 D4 1 -0.00496 0.06401 0.05955 0.05937 -0.11913 D5 D6 D7 D8 D9 1 -0.12358 -0.12376 0.12458 0.14863 -0.06418 D10 D11 D12 D13 D14 1 -0.04013 -0.06952 -0.07266 -0.06909 0.11897 D15 D16 D17 D18 D19 1 0.11583 0.11940 -0.14825 -0.13135 0.04629 D20 D21 D22 D23 D24 1 0.06318 0.00514 0.00756 0.00561 -0.00126 D25 D26 D27 D28 D29 1 0.00117 -0.00078 0.00233 0.00476 0.00281 D30 D31 D32 D33 D34 1 0.00715 -0.01399 0.02109 -0.00005 -0.00260 D35 D36 D37 D38 D39 1 -0.18473 0.18931 0.00718 0.14885 0.15896 D40 D41 D42 D43 D44 1 -0.03187 -0.02176 0.00008 0.01960 -0.17074 D45 D46 D47 D48 D49 1 -0.15121 0.04620 0.03712 -0.02460 -0.04200 RFO step: Lambda0=8.538074449D-10 Lambda=-4.24634015D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024147 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 0.00000 0.00000 -0.00003 -0.00003 2.86206 R2 2.05499 0.00001 0.00000 0.00001 0.00001 2.05500 R3 2.62947 -0.00001 0.00000 -0.00009 -0.00009 2.62938 R4 4.32723 0.00000 0.00000 0.00093 0.00093 4.32816 R5 4.81797 0.00000 0.00000 0.00032 0.00032 4.81829 R6 2.86204 -0.00001 0.00000 -0.00002 -0.00002 2.86202 R7 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R8 2.62938 -0.00001 0.00000 -0.00004 -0.00004 2.62935 R9 4.32962 0.00000 0.00000 -0.00073 -0.00073 4.32889 R10 4.81913 0.00000 0.00000 -0.00074 -0.00074 4.81838 R11 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R12 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R13 2.94491 0.00000 0.00000 0.00001 0.00001 2.94492 R14 5.30913 0.00000 0.00000 0.00056 0.00056 5.30969 R15 5.27364 0.00001 0.00000 0.00023 0.00023 5.27387 R16 4.78001 -0.00001 0.00000 0.00002 0.00002 4.78002 R17 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R18 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R19 5.27554 0.00000 0.00000 0.00102 0.00102 5.27656 R20 4.77902 0.00001 0.00000 0.00086 0.00086 4.77988 R21 5.30678 0.00000 0.00000 0.00058 0.00058 5.30736 R22 5.05556 -0.00001 0.00000 -0.00097 -0.00097 5.05459 R23 5.05300 0.00000 0.00000 0.00083 0.00083 5.05383 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R26 2.65211 -0.00001 0.00000 0.00002 0.00002 2.65213 R27 5.24967 0.00000 0.00000 -0.00050 -0.00050 5.24918 R28 5.33851 0.00000 0.00000 -0.00067 -0.00067 5.33784 R29 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R30 5.24806 0.00000 0.00000 0.00047 0.00047 5.24853 R31 5.33701 0.00000 0.00000 -0.00003 -0.00003 5.33698 R32 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R33 2.64169 0.00000 0.00000 -0.00005 -0.00005 2.64164 R34 2.79563 -0.00001 0.00000 0.00005 0.00005 2.79568 R35 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04113 R36 2.79579 0.00000 0.00000 -0.00006 -0.00006 2.79573 R37 2.64609 -0.00001 0.00000 -0.00008 -0.00008 2.64601 R38 2.64581 0.00000 0.00000 0.00007 0.00007 2.64588 R39 2.27171 0.00000 0.00000 0.00000 0.00000 2.27171 A1 2.02647 0.00000 0.00000 0.00004 0.00004 2.02650 A2 2.08257 0.00000 0.00000 0.00012 0.00012 2.08269 A3 2.08815 0.00000 0.00000 0.00001 0.00001 2.08817 A4 2.02657 -0.00001 0.00000 -0.00003 -0.00003 2.02653 A5 2.08278 0.00000 0.00000 -0.00006 -0.00006 2.08272 A6 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A7 1.93409 0.00000 0.00000 0.00001 0.00001 1.93411 A8 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A9 1.96959 0.00000 0.00000 0.00000 0.00000 1.96958 A10 1.83990 0.00000 0.00000 -0.00003 -0.00003 1.83987 A11 1.94921 0.00000 0.00000 0.00000 0.00000 1.94922 A12 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A13 1.96956 0.00000 0.00000 -0.00003 -0.00003 1.96954 A14 1.93405 0.00000 0.00000 -0.00002 -0.00002 1.93403 A15 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A16 1.94928 0.00000 0.00000 -0.00001 -0.00001 1.94927 A17 1.90617 0.00000 0.00000 0.00002 0.00002 1.90619 A18 1.83985 0.00000 0.00000 0.00004 0.00004 1.83989 A19 2.09749 0.00000 0.00000 0.00002 0.00002 2.09751 A20 2.06957 0.00000 0.00000 -0.00003 -0.00003 2.06954 A21 2.08826 0.00000 0.00000 -0.00002 -0.00002 2.08823 A22 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 A23 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A24 2.08826 0.00000 0.00000 -0.00002 -0.00002 2.08824 A25 2.20585 0.00001 0.00000 0.00001 0.00001 2.20587 A26 2.08135 0.00000 0.00000 -0.00003 -0.00003 2.08132 A27 1.87258 -0.00001 0.00000 -0.00006 -0.00006 1.87252 A28 2.20576 -0.00001 0.00000 0.00004 0.00004 2.20581 A29 1.87245 0.00001 0.00000 0.00008 0.00008 1.87253 A30 2.08119 0.00000 0.00000 0.00007 0.00007 2.08126 A31 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A32 1.88591 0.00001 0.00000 0.00003 0.00003 1.88594 A33 2.27675 -0.00001 0.00000 -0.00008 -0.00008 2.27667 A34 2.12033 0.00000 0.00000 0.00005 0.00005 2.12037 A35 2.27653 0.00001 0.00000 0.00008 0.00008 2.27661 A36 2.12047 0.00000 0.00000 -0.00004 -0.00004 2.12044 A37 1.88597 -0.00001 0.00000 -0.00004 -0.00004 1.88594 D1 -0.78727 0.00000 0.00000 -0.00007 -0.00007 -0.78734 D2 1.20458 0.00000 0.00000 -0.00008 -0.00008 1.20450 D3 -2.98800 0.00000 0.00000 -0.00008 -0.00008 -2.98808 D4 2.78904 0.00000 0.00000 -0.00047 -0.00047 2.78857 D5 -1.50230 0.00000 0.00000 -0.00048 -0.00048 -1.50278 D6 0.58830 0.00000 0.00000 -0.00048 -0.00048 0.58782 D7 -0.62144 0.00000 0.00000 0.00019 0.00019 -0.62125 D8 2.77257 0.00000 0.00000 0.00027 0.00027 2.77284 D9 2.97033 0.00000 0.00000 -0.00023 -0.00023 2.97010 D10 0.08115 0.00000 0.00000 -0.00015 -0.00015 0.08100 D11 2.98797 0.00000 0.00000 -0.00026 -0.00026 2.98771 D12 0.78720 0.00000 0.00000 -0.00021 -0.00021 0.78699 D13 -1.20461 0.00000 0.00000 -0.00025 -0.00025 -1.20486 D14 -0.58755 0.00000 0.00000 -0.00048 -0.00048 -0.58803 D15 -2.78833 0.00000 0.00000 -0.00043 -0.00043 -2.78876 D16 1.50305 0.00000 0.00000 -0.00047 -0.00047 1.50258 D17 -2.77288 0.00000 0.00000 0.00004 0.00004 -2.77283 D18 0.62098 0.00000 0.00000 0.00019 0.00019 0.62117 D19 -0.08063 0.00000 0.00000 -0.00019 -0.00019 -0.08082 D20 -2.96996 0.00000 0.00000 -0.00005 -0.00005 -2.97001 D21 -0.00044 0.00000 0.00000 0.00060 0.00060 0.00016 D22 2.19214 0.00000 0.00000 0.00054 0.00054 2.19268 D23 -2.06293 0.00000 0.00000 0.00060 0.00060 -2.06233 D24 -2.19304 0.00000 0.00000 0.00058 0.00058 -2.19246 D25 -0.00046 0.00000 0.00000 0.00052 0.00052 0.00007 D26 2.02766 0.00000 0.00000 0.00058 0.00058 2.02824 D27 2.06200 0.00000 0.00000 0.00061 0.00061 2.06261 D28 -2.02861 0.00000 0.00000 0.00056 0.00056 -2.02804 D29 -0.00049 0.00000 0.00000 0.00062 0.00062 0.00013 D30 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D31 2.89072 0.00000 0.00000 -0.00013 -0.00013 2.89059 D32 -2.89052 0.00000 0.00000 0.00009 0.00009 -2.89043 D33 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D34 -0.00040 0.00000 0.00000 0.00047 0.00047 0.00006 D35 -2.61581 0.00000 0.00000 0.00006 0.00006 -2.61575 D36 2.61578 0.00000 0.00000 0.00030 0.00030 2.61608 D37 0.00038 0.00000 0.00000 -0.00011 -0.00011 0.00027 D38 2.73462 0.00000 0.00000 -0.00009 -0.00009 2.73453 D39 -0.42847 0.00000 0.00000 -0.00019 -0.00019 -0.42867 D40 0.07418 0.00000 0.00000 0.00004 0.00004 0.07422 D41 -3.08891 0.00000 0.00000 -0.00006 -0.00006 -3.08897 D42 3.08861 -0.00001 0.00000 -0.00017 -0.00017 3.08844 D43 -0.07482 0.00000 0.00000 0.00014 0.00014 -0.07468 D44 0.42886 0.00000 0.00000 -0.00053 -0.00053 0.42833 D45 -2.73457 0.00000 0.00000 -0.00022 -0.00022 -2.73480 D46 -0.12230 0.00000 0.00000 0.00004 0.00004 -0.12225 D47 3.03848 0.00000 0.00000 0.00014 0.00014 3.03862 D48 -3.03855 0.00001 0.00000 0.00016 0.00016 -3.03839 D49 0.12253 0.00000 0.00000 -0.00011 -0.00011 0.12242 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.080440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3915 -DE/DX = 0.0 ! ! R4 R(1,18) 2.2899 -DE/DX = 0.0 ! ! R5 R(1,19) 2.5496 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5145 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,12) 1.3914 -DE/DX = 0.0 ! ! R9 R(2,16) 2.2911 -DE/DX = 0.0 ! ! R10 R(2,17) 2.5502 -DE/DX = 0.0 ! ! R11 R(3,4) 1.0935 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0979 -DE/DX = 0.0 ! ! R13 R(3,6) 1.5584 -DE/DX = 0.0 ! ! R14 R(4,11) 2.8095 -DE/DX = 0.0 ! ! R15 R(4,20) 2.7907 -DE/DX = 0.0 ! ! R16 R(4,22) 2.5295 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R19 R(7,20) 2.7917 -DE/DX = 0.0 ! ! R20 R(7,21) 2.5289 -DE/DX = 0.0 ! ! R21 R(7,23) 2.8082 -DE/DX = 0.0 ! ! R22 R(9,16) 2.6753 -DE/DX = 0.0 ! ! R23 R(10,18) 2.6739 -DE/DX = 0.0 ! ! R24 R(11,22) 1.2021 -DE/DX = 0.0 ! ! R25 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R26 R(12,14) 1.4034 -DE/DX = 0.0 ! ! R27 R(12,16) 2.778 -DE/DX = 0.0 ! ! R28 R(12,17) 2.825 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R30 R(14,18) 2.7772 -DE/DX = 0.0 ! ! R31 R(14,19) 2.8242 -DE/DX = 0.0 ! ! R32 R(16,17) 1.0801 -DE/DX = 0.0 ! ! R33 R(16,18) 1.3979 -DE/DX = 0.0 ! ! R34 R(16,21) 1.4794 -DE/DX = 0.0 ! ! R35 R(18,19) 1.0801 -DE/DX = 0.0 ! ! R36 R(18,22) 1.4795 -DE/DX = 0.0 ! ! R37 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R38 R(20,22) 1.4001 -DE/DX = 0.0 ! ! R39 R(21,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(3,1,10) 116.1081 -DE/DX = 0.0 ! ! A2 A(3,1,14) 119.3227 -DE/DX = 0.0 ! ! A3 A(10,1,14) 119.6423 -DE/DX = 0.0 ! ! A4 A(6,2,9) 116.1136 -DE/DX = 0.0 ! ! A5 A(6,2,12) 119.3344 -DE/DX = 0.0 ! ! A6 A(9,2,12) 119.6436 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.8153 -DE/DX = 0.0 ! ! A8 A(1,3,5) 106.4384 -DE/DX = 0.0 ! ! A9 A(1,3,6) 112.849 -DE/DX = 0.0 ! ! A10 A(4,3,5) 105.4186 -DE/DX = 0.0 ! ! A11 A(4,3,6) 111.6816 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.2168 -DE/DX = 0.0 ! ! A13 A(2,6,3) 112.8477 -DE/DX = 0.0 ! ! A14 A(2,6,7) 110.813 -DE/DX = 0.0 ! ! A15 A(2,6,8) 106.4421 -DE/DX = 0.0 ! ! A16 A(3,6,7) 111.6855 -DE/DX = 0.0 ! ! A17 A(3,6,8) 109.2154 -DE/DX = 0.0 ! ! A18 A(7,6,8) 105.4159 -DE/DX = 0.0 ! ! A19 A(2,12,13) 120.1774 -DE/DX = 0.0 ! ! A20 A(2,12,14) 118.5774 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6482 -DE/DX = 0.0 ! ! A22 A(1,14,12) 118.5747 -DE/DX = 0.0 ! ! A23 A(1,14,15) 120.1778 -DE/DX = 0.0 ! ! A24 A(12,14,15) 119.6486 -DE/DX = 0.0 ! ! A25 A(17,16,18) 126.386 -DE/DX = 0.0 ! ! A26 A(17,16,21) 119.2525 -DE/DX = 0.0 ! ! A27 A(18,16,21) 107.2909 -DE/DX = 0.0 ! ! A28 A(16,18,19) 126.381 -DE/DX = 0.0 ! ! A29 A(16,18,22) 107.2836 -DE/DX = 0.0 ! ! A30 A(19,18,22) 119.2435 -DE/DX = 0.0 ! ! A31 A(21,20,22) 108.8152 -DE/DX = 0.0 ! ! A32 A(16,21,20) 108.0547 -DE/DX = 0.0 ! ! A33 A(16,21,23) 130.4482 -DE/DX = 0.0 ! ! A34 A(20,21,23) 121.4859 -DE/DX = 0.0 ! ! A35 A(11,22,18) 130.4358 -DE/DX = 0.0 ! ! A36 A(11,22,20) 121.4942 -DE/DX = 0.0 ! ! A37 A(18,22,20) 108.0584 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -45.1071 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 69.0174 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -171.1998 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 159.8 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -86.0755 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 33.7073 -DE/DX = 0.0 ! ! D7 D(3,1,14,12) -35.6057 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 158.8566 -DE/DX = 0.0 ! ! D9 D(10,1,14,12) 170.1873 -DE/DX = 0.0 ! ! D10 D(10,1,14,15) 4.6496 -DE/DX = 0.0 ! ! D11 D(9,2,6,3) 171.1982 -DE/DX = 0.0 ! ! D12 D(9,2,6,7) 45.1032 -DE/DX = 0.0 ! ! D13 D(9,2,6,8) -69.0191 -DE/DX = 0.0 ! ! D14 D(12,2,6,3) -33.6644 -DE/DX = 0.0 ! ! D15 D(12,2,6,7) -159.7593 -DE/DX = 0.0 ! ! D16 D(12,2,6,8) 86.1184 -DE/DX = 0.0 ! ! D17 D(6,2,12,13) -158.8742 -DE/DX = 0.0 ! ! D18 D(6,2,12,14) 35.5797 -DE/DX = 0.0 ! ! D19 D(9,2,12,13) -4.6199 -DE/DX = 0.0 ! ! D20 D(9,2,12,14) -170.1659 -DE/DX = 0.0 ! ! D21 D(1,3,6,2) -0.0251 -DE/DX = 0.0 ! ! D22 D(1,3,6,7) 125.6004 -DE/DX = 0.0 ! ! D23 D(1,3,6,8) -118.197 -DE/DX = 0.0 ! ! D24 D(4,3,6,2) -125.6517 -DE/DX = 0.0 ! ! D25 D(4,3,6,7) -0.0262 -DE/DX = 0.0 ! ! D26 D(4,3,6,8) 116.1764 -DE/DX = 0.0 ! ! D27 D(5,3,6,2) 118.1439 -DE/DX = 0.0 ! ! D28 D(5,3,6,7) -116.2306 -DE/DX = 0.0 ! ! D29 D(5,3,6,8) -0.028 -DE/DX = 0.0 ! ! D30 D(2,12,14,1) 0.01 -DE/DX = 0.0 ! ! D31 D(2,12,14,15) 165.626 -DE/DX = 0.0 ! ! D32 D(13,12,14,1) -165.6143 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) 0.0017 -DE/DX = 0.0 ! ! D34 D(17,16,18,19) -0.0231 -DE/DX = 0.0 ! ! D35 D(17,16,18,22) -149.8748 -DE/DX = 0.0 ! ! D36 D(21,16,18,19) 149.8732 -DE/DX = 0.0 ! ! D37 D(21,16,18,22) 0.0215 -DE/DX = 0.0 ! ! D38 D(17,16,21,20) 156.6824 -DE/DX = 0.0 ! ! D39 D(17,16,21,23) -24.5497 -DE/DX = 0.0 ! ! D40 D(18,16,21,20) 4.2503 -DE/DX = 0.0 ! ! D41 D(18,16,21,23) -176.9818 -DE/DX = 0.0 ! ! D42 D(16,18,22,11) 176.9644 -DE/DX = 0.0 ! ! D43 D(16,18,22,20) -4.2868 -DE/DX = 0.0 ! ! D44 D(19,18,22,11) 24.5718 -DE/DX = 0.0 ! ! D45 D(19,18,22,20) -156.6794 -DE/DX = 0.0 ! ! D46 D(22,20,21,16) -7.007 -DE/DX = 0.0 ! ! D47 D(22,20,21,23) 174.0924 -DE/DX = 0.0 ! ! D48 D(21,20,22,11) -174.0964 -DE/DX = 0.0 ! ! D49 D(21,20,22,18) 7.0205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012639 0.044893 -0.010365 2 6 0 0.012254 0.046098 2.724184 3 6 0 1.407573 0.001320 0.577964 4 1 0 1.973392 -0.842856 0.174235 5 1 0 1.925428 0.899427 0.216472 6 6 0 1.407335 0.001658 2.136343 7 1 0 1.972636 -0.842586 2.540683 8 1 0 1.925524 0.899676 2.497577 9 1 0 -0.059038 -0.100901 3.799309 10 1 0 -0.058129 -0.102585 -1.085447 11 8 0 0.774826 -3.151936 -0.886288 12 6 0 -0.985960 0.750401 2.058191 13 1 0 -1.869526 1.086832 2.595982 14 6 0 -0.985730 0.749893 0.654756 15 1 0 -1.869105 1.085959 0.116426 16 6 0 -0.730083 -2.015797 2.055737 17 1 0 -1.595592 -1.933158 2.696622 18 6 0 -0.730265 -2.015483 0.657815 19 1 0 -1.596032 -1.932900 0.017265 20 8 0 1.134261 -3.227513 1.356276 21 6 0 0.418976 -2.837492 2.495111 22 6 0 0.418485 -2.837494 0.217930 23 8 0 0.775961 -3.152116 3.599063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734549 0.000000 3 C 1.514552 2.560309 0.000000 4 H 2.160261 3.337445 1.093517 0.000000 5 H 2.107236 3.267572 1.097928 1.743454 0.000000 6 C 2.560351 1.514524 1.558379 2.209862 2.181814 7 H 3.337222 2.160215 2.209919 2.366448 2.904960 8 H 3.267959 2.107261 2.181796 2.904587 2.281105 9 H 3.813136 1.087467 3.540969 4.221662 4.216098 10 H 1.087455 3.813180 2.219462 2.502374 2.575562 11 O 3.401160 4.883077 3.533755 2.809470 4.353563 12 C 2.402887 1.391410 2.912249 3.852988 3.448234 13 H 3.379530 2.154220 3.998764 4.935238 4.483176 14 C 1.391457 2.402880 2.508816 3.394724 2.947761 15 H 2.154264 3.379530 3.482251 4.299819 3.800432 16 C 3.011122 2.291134 3.289703 3.496372 4.351226 17 H 3.718450 2.550172 4.153301 4.504313 5.154829 18 C 2.289874 3.011865 2.940105 2.986413 3.967895 19 H 2.549560 3.718928 3.616246 3.735455 4.523543 20 O 3.719460 3.721102 3.332541 2.790690 4.353933 21 C 3.840659 2.921128 3.565337 3.432382 4.628840 22 C 2.919758 3.842061 3.027669 2.529471 4.029324 23 O 4.881752 3.402533 4.412497 4.300694 5.401685 6 7 8 9 10 6 C 0.000000 7 H 1.093528 0.000000 8 H 1.097928 1.743432 0.000000 9 H 2.219510 2.502386 2.575684 0.000000 10 H 3.540957 4.221424 4.216333 4.884756 0.000000 11 O 4.413788 4.302555 5.402797 5.653226 3.167336 12 C 2.508902 3.394657 2.948234 2.148346 3.386874 13 H 3.482340 4.299759 3.800937 2.477210 4.271860 14 C 2.912339 3.852874 3.448743 3.386860 2.148364 15 H 3.998853 4.935107 4.483725 4.271838 2.477250 16 C 2.940269 2.986015 3.968306 2.675289 3.738841 17 H 3.615936 3.734422 4.523585 2.633264 4.474240 18 C 3.290021 3.496649 4.351562 3.739673 2.673931 19 H 4.153700 4.504644 5.155269 4.474643 2.632712 20 O 3.333259 2.791696 4.354578 4.143438 4.141132 21 C 3.027597 2.528949 4.029407 3.068935 4.530755 22 C 3.566359 3.433689 4.629730 4.532466 3.066868 23 O 3.533338 2.808225 4.353365 3.169737 5.651546 11 12 13 14 15 11 O 0.000000 12 C 5.196014 0.000000 13 H 6.089824 1.087701 0.000000 14 C 4.549577 1.403435 2.159394 0.000000 15 H 5.094660 2.159396 2.479555 1.087699 0.000000 16 C 3.494435 2.778008 3.349104 3.110811 3.831343 17 H 4.465596 2.825019 3.034057 3.426355 3.980865 18 C 2.437432 3.110716 3.831288 2.777153 3.347985 19 H 2.814858 3.426029 3.980372 2.824225 3.032806 20 O 2.272444 4.561998 5.401220 4.561387 5.400322 21 C 3.414581 3.877850 4.543978 4.269595 5.127078 22 C 1.202144 4.269897 5.127422 3.877110 4.542780 23 O 4.485352 4.550636 5.096416 5.195977 6.089861 16 17 18 19 20 16 C 0.000000 17 H 1.080124 0.000000 18 C 1.397923 2.216372 0.000000 19 H 2.216328 2.679357 1.080128 0.000000 20 O 2.330940 3.305144 2.330949 3.305068 0.000000 21 C 1.479382 2.217411 2.317782 3.319378 1.400248 22 C 2.317743 3.319374 1.479468 2.217394 1.400101 23 O 2.437467 2.815053 3.494509 4.465660 2.272479 21 22 23 21 C 0.000000 22 C 2.277182 0.000000 23 O 1.202138 3.414504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.409241 -1.367521 0.100547 2 6 0 1.411506 1.367027 0.099458 3 6 0 1.034027 -0.778562 1.444501 4 1 0 0.079007 -1.181812 1.792504 5 1 0 1.782351 -1.140065 2.161978 6 6 0 1.034984 0.779817 1.443779 7 1 0 0.080318 1.184635 1.790966 8 1 0 1.783407 1.141040 2.161294 9 1 0 1.286180 2.442159 -0.005271 10 1 0 1.282534 -2.442594 -0.002997 11 8 0 -1.877432 -2.242247 0.077585 12 6 0 2.333566 0.700401 -0.701440 13 1 0 2.871460 1.237709 -1.479299 14 6 0 2.332503 -0.703033 -0.700823 15 1 0 2.869602 -1.241845 -1.478187 16 6 0 -0.413704 0.698805 -1.113547 17 1 0 -0.126533 1.339283 -1.934515 18 6 0 -0.413870 -0.699118 -1.113136 19 1 0 -0.127162 -1.340074 -1.933898 20 8 0 -2.035834 0.000497 0.407750 21 6 0 -1.485866 1.138910 -0.194119 22 6 0 -1.486586 -1.138272 -0.193760 23 8 0 -1.876231 2.243105 0.076998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958867 0.8577323 0.6606669 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15154 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68534 -0.63850 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50299 -0.48946 -0.46037 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37150 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09948 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32356 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45764 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60797 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69967 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89332 0.91080 0.93354 Alpha virt. eigenvalues -- 0.94483 0.97565 0.98517 0.99972 1.00649 Alpha virt. eigenvalues -- 1.03246 1.07040 1.07689 1.10064 1.10350 Alpha virt. eigenvalues -- 1.13323 1.16475 1.17528 1.21528 1.22880 Alpha virt. eigenvalues -- 1.24033 1.27617 1.33209 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38853 1.39712 1.43768 1.47165 1.47352 Alpha virt. eigenvalues -- 1.48141 1.50625 1.51622 1.60110 1.62367 Alpha virt. eigenvalues -- 1.68563 1.70754 1.71615 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80425 1.80959 1.83291 Alpha virt. eigenvalues -- 1.84638 1.85164 1.85176 1.87089 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95139 1.95990 1.98228 1.98763 Alpha virt. eigenvalues -- 2.04131 2.04614 2.06701 2.09128 2.09857 Alpha virt. eigenvalues -- 2.14601 2.15961 2.22484 2.22933 2.25722 Alpha virt. eigenvalues -- 2.25855 2.28493 2.29266 2.30832 2.36276 Alpha virt. eigenvalues -- 2.36520 2.40349 2.42318 2.44868 2.50043 Alpha virt. eigenvalues -- 2.52770 2.55806 2.58302 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69514 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81565 2.82335 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09370 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04694 4.11118 4.12097 4.20150 4.28977 Alpha virt. eigenvalues -- 4.29803 4.37614 4.39942 4.48857 4.55244 Alpha virt. eigenvalues -- 4.58706 4.73816 4.97430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979921 -0.022525 0.381292 -0.031118 -0.038403 -0.033531 2 C -0.022525 4.979664 -0.033538 0.001459 0.001983 0.381318 3 C 0.381292 -0.033538 5.081309 0.360093 0.376811 0.321510 4 H -0.031118 0.001459 0.360093 0.544426 -0.035930 -0.026270 5 H -0.038403 0.001983 0.376811 -0.035930 0.572282 -0.032825 6 C -0.033531 0.381318 0.321510 -0.026270 -0.032825 5.081302 7 H 0.001458 -0.031110 -0.026268 -0.008526 0.003827 0.360065 8 H 0.001988 -0.038411 -0.032832 0.003826 -0.012211 0.376811 9 H 0.000205 0.364988 0.004806 -0.000129 -0.000103 -0.045514 10 H 0.364977 0.000205 -0.045509 -0.000898 -0.000812 0.004806 11 O -0.000625 0.000013 -0.003712 0.004242 -0.000022 0.000025 12 C -0.039104 0.538871 -0.029362 0.000809 0.001711 -0.031816 13 H 0.005577 -0.048886 -0.000144 0.000013 -0.000004 0.005150 14 C 0.538738 -0.039095 -0.031824 0.003528 -0.006108 -0.029368 15 H -0.048887 0.005577 0.005150 -0.000168 -0.000045 -0.000144 16 C -0.016561 0.099010 -0.009494 0.000915 0.000118 -0.004637 17 H 0.000914 -0.010178 0.000096 -0.000021 0.000005 0.000905 18 C 0.099155 -0.016530 -0.004674 -0.008216 0.001866 -0.009477 19 H -0.010229 0.000915 0.000911 0.000148 -0.000035 0.000096 20 O -0.001353 -0.001341 0.001229 -0.000001 0.000040 0.001214 21 C -0.000148 -0.001984 0.000600 -0.000193 -0.000058 -0.004078 22 C -0.002000 -0.000143 -0.004083 0.007966 0.000185 0.000598 23 O 0.000014 -0.000621 0.000024 -0.000014 -0.000001 -0.003719 7 8 9 10 11 12 1 C 0.001458 0.001988 0.000205 0.364977 -0.000625 -0.039104 2 C -0.031110 -0.038411 0.364988 0.000205 0.000013 0.538871 3 C -0.026268 -0.032832 0.004806 -0.045509 -0.003712 -0.029362 4 H -0.008526 0.003826 -0.000129 -0.000898 0.004242 0.000809 5 H 0.003827 -0.012211 -0.000103 -0.000812 -0.000022 0.001711 6 C 0.360065 0.376811 -0.045514 0.004806 0.000025 -0.031816 7 H 0.544439 -0.035940 -0.000898 -0.000129 -0.000013 0.003524 8 H -0.035940 0.572307 -0.000809 -0.000103 -0.000001 -0.006100 9 H -0.000898 -0.000809 0.562652 -0.000003 0.000000 -0.039222 10 H -0.000129 -0.000103 -0.000003 0.562625 0.002170 0.006560 11 O -0.000013 -0.000001 0.000000 0.002170 7.998538 0.000003 12 C 0.003524 -0.006100 -0.039222 0.006560 0.000003 4.898946 13 H -0.000168 -0.000045 -0.006820 -0.000125 0.000000 0.370490 14 C 0.000809 0.001708 0.006559 -0.039211 0.000157 0.514858 15 H 0.000013 -0.000004 -0.000125 -0.006819 -0.000001 -0.047977 16 C -0.008234 0.001864 -0.011780 0.001325 0.003833 -0.010235 17 H 0.000149 -0.000035 -0.000682 -0.000033 -0.000034 -0.004726 18 C 0.000912 0.000118 0.001319 -0.011828 -0.074064 -0.028554 19 H -0.000021 0.000005 -0.000033 -0.000685 0.000191 -0.000018 20 O -0.000011 0.000040 0.000042 0.000042 -0.063851 -0.000002 21 C 0.007974 0.000186 -0.000328 -0.000007 -0.000008 0.000626 22 C -0.000192 -0.000058 -0.000007 -0.000330 0.590925 0.000412 23 O 0.004267 -0.000021 0.002152 0.000000 -0.000030 0.000156 13 14 15 16 17 18 1 C 0.005577 0.538738 -0.048887 -0.016561 0.000914 0.099155 2 C -0.048886 -0.039095 0.005577 0.099010 -0.010178 -0.016530 3 C -0.000144 -0.031824 0.005150 -0.009494 0.000096 -0.004674 4 H 0.000013 0.003528 -0.000168 0.000915 -0.000021 -0.008216 5 H -0.000004 -0.006108 -0.000045 0.000118 0.000005 0.001866 6 C 0.005150 -0.029368 -0.000144 -0.004637 0.000905 -0.009477 7 H -0.000168 0.000809 0.000013 -0.008234 0.000149 0.000912 8 H -0.000045 0.001708 -0.000004 0.001864 -0.000035 0.000118 9 H -0.006820 0.006559 -0.000125 -0.011780 -0.000682 0.001319 10 H -0.000125 -0.039211 -0.006819 0.001325 -0.000033 -0.011828 11 O 0.000000 0.000157 -0.000001 0.003833 -0.000034 -0.074064 12 C 0.370490 0.514858 -0.047977 -0.010235 -0.004726 -0.028554 13 H 0.585945 -0.047985 -0.006812 0.000791 0.000774 -0.000162 14 C -0.047985 4.899175 0.370489 -0.028571 -0.000016 -0.010310 15 H -0.006812 0.370489 0.585929 -0.000162 -0.000002 0.000790 16 C 0.000791 -0.028571 -0.000162 5.385387 0.365864 0.356833 17 H 0.000774 -0.000016 -0.000002 0.365864 0.528261 -0.031299 18 C -0.000162 -0.010310 0.000790 0.356833 -0.031299 5.385571 19 H -0.000002 -0.004743 0.000777 -0.031305 -0.002776 0.365873 20 O 0.000000 -0.000002 0.000000 -0.098240 0.002656 -0.098209 21 C -0.000021 0.000411 0.000006 0.327425 -0.029700 -0.029137 22 C 0.000006 0.000631 -0.000021 -0.029117 0.004090 0.327235 23 O -0.000001 0.000003 0.000000 -0.074041 0.000189 0.003830 19 20 21 22 23 1 C -0.010229 -0.001353 -0.000148 -0.002000 0.000014 2 C 0.000915 -0.001341 -0.001984 -0.000143 -0.000621 3 C 0.000911 0.001229 0.000600 -0.004083 0.000024 4 H 0.000148 -0.000001 -0.000193 0.007966 -0.000014 5 H -0.000035 0.000040 -0.000058 0.000185 -0.000001 6 C 0.000096 0.001214 -0.004078 0.000598 -0.003719 7 H -0.000021 -0.000011 0.007974 -0.000192 0.004267 8 H 0.000005 0.000040 0.000186 -0.000058 -0.000021 9 H -0.000033 0.000042 -0.000328 -0.000007 0.002152 10 H -0.000685 0.000042 -0.000007 -0.000330 0.000000 11 O 0.000191 -0.063851 -0.000008 0.590925 -0.000030 12 C -0.000018 -0.000002 0.000626 0.000412 0.000156 13 H -0.000002 0.000000 -0.000021 0.000006 -0.000001 14 C -0.004743 -0.000002 0.000411 0.000631 0.000003 15 H 0.000777 0.000000 0.000006 -0.000021 0.000000 16 C -0.031305 -0.098240 0.327425 -0.029117 -0.074041 17 H -0.002776 0.002656 -0.029700 0.004090 0.000189 18 C 0.365873 -0.098209 -0.029137 0.327235 0.003830 19 H 0.528300 0.002656 0.004091 -0.029699 -0.000034 20 O 0.002656 8.376188 0.209072 0.209102 -0.063854 21 C 0.004091 0.209072 4.324114 -0.024528 0.590900 22 C -0.029699 0.209102 -0.024528 4.324187 -0.000007 23 O -0.000034 -0.063854 0.590900 -0.000007 7.998544 Mulliken atomic charges: 1 1 C -0.129754 2 C -0.129642 3 C -0.312389 4 H 0.184059 5 H 0.167729 6 C -0.312423 7 H 0.184072 8 H 0.167719 9 H 0.163729 10 H 0.163782 11 O -0.457737 12 C -0.099846 13 H 0.142428 14 C -0.099832 15 H 0.142435 16 C -0.220988 17 H 0.175599 18 C -0.221042 19 H 0.175618 20 O -0.475417 21 C 0.624786 22 C 0.624849 23 O -0.457734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034028 2 C 0.034086 3 C 0.039399 4 H 0.000000 5 H 0.000000 6 C 0.039368 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.457737 12 C 0.042582 13 H 0.000000 14 C 0.042603 15 H 0.000000 16 C -0.045389 17 H 0.000000 18 C -0.045424 19 H 0.000000 20 O -0.475417 21 C 0.624786 22 C 0.624849 23 O -0.457734 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1897.8387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3047 Y= -0.0017 Z= -1.6316 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4237 YY= -81.7948 ZZ= -68.4211 XY= 0.0009 XZ= 1.7989 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2105 YY= -4.5816 ZZ= 8.7921 XY= 0.0009 XZ= 1.7989 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6073 YYY= -0.0179 ZZZ= 0.8657 XYY= 26.9244 XXY= 0.0173 XXZ= -10.7865 XZZ= -0.2150 YZZ= 0.0000 YYZ= -4.0865 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7317 YYYY= -844.9382 ZZZZ= -410.8720 XXXY= -0.0191 XXXZ= -8.2314 YYYX= 0.0212 YYYZ= 0.0115 ZZZX= -4.2135 ZZZY= -0.0050 XXYY= -374.6855 XXZZ= -253.5884 YYZZ= -189.1890 XXYZ= 0.0137 YYXZ= -0.9350 ZZXY= -0.0002 N-N= 8.141820842249D+02 E-N=-3.055717282458D+03 KE= 6.071045571914D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,3,A8,6,D7,0 O,1,B10,3,A9,6,D8,0 C,2,B11,1,A10,3,D9,0 H,12,B12,2,A11,1,D10,0 C,12,B13,2,A12,1,D11,0 H,14,B14,12,A13,2,D12,0 C,2,B15,1,A14,14,D13,0 H,16,B16,2,A15,1,D14,0 C,16,B17,2,A16,1,D15,0 H,18,B18,16,A17,2,D16,0 O,11,B19,1,A18,14,D17,0 C,20,B20,11,A19,1,D18,0 C,11,B21,1,A20,14,D19,0 O,21,B22,20,A21,11,D20,0 Variables: B1=2.73454907 B2=1.51455225 B3=1.09351736 B4=1.09792831 B5=1.51452414 B6=1.09352847 B7=1.09792817 B8=1.08746694 B9=1.08745519 B10=3.40115998 B11=1.39141015 B12=1.08770108 B13=1.40343527 B14=1.08769911 B15=2.29113403 B16=1.08012376 B17=1.39792257 B18=1.08012826 B19=2.27244365 B20=1.40024813 B21=1.20214386 B22=1.20213826 A1=67.15073702 A2=110.81533266 A3=106.43835349 A4=67.1525741 A5=110.81298905 A6=106.44207425 A7=171.34031696 A8=116.10809913 A9=82.33399358 A10=61.42412375 A11=120.17737092 A12=118.5773843 A13=119.64863923 A14=73.01600895 A15=91.01200582 A16=106.95341183 A17=126.38102407 A18=79.19628501 A19=135.4430885 A20=56.71263163 A21=121.48587877 D1=126.10654221 D2=-119.76887873 D3=-0.01430733 D4=-126.08100927 D5=119.79665172 D6=-113.953271 D7=-171.19978267 D8=-109.81374335 D9=146.58559416 D10=165.54096631 D11=-0.00506992 D12=165.62599481 D13=105.41403426 D14=-128.75907971 D15=-0.02873631 D16=-104.35688469 D17=-71.84291385 D18=48.99707373 D19=-47.48156321 D20=170.30074946 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Feb-20 09\0\\# opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connec tivity\\unfrozen TS calc DFT exo\\0,1\C,0.0126389914,0.044893126,-0.01 03648173\C,0.0122541996,0.0460975734,2.7241839612\C,1.4075725327,0.001 3198096,0.5779635746\H,1.9733916255,-0.8428556743,0.1742350541\H,1.925 4280851,0.8994267115,0.2164719568\C,1.4073352161,0.0016580813,2.136342 5953\H,1.9726360026,-0.8425863238,2.5406827092\H,1.9255241643,0.899675 9973,2.4975770016\H,-0.0590384447,-0.1009007789,3.7993086954\H,-0.0581 294663,-0.1025853658,-1.0854465379\O,0.774825538,-3.1519364177,-0.8862 881659\C,-0.9859603059,0.750400964,2.0581909179\H,-1.8695264548,1.0868 31725,2.5959816309\C,-0.9857301175,0.749893214,0.6547557574\H,-1.86910 46698,1.0859591398,0.1164264449\C,-0.7300833341,-2.0157969081,2.055737 061\H,-1.5955916076,-1.9331575475,2.696621995\C,-0.7302648332,-2.01548 34939,0.6578145394\H,-1.5960322642,-1.9329003905,0.0172649025\O,1.1342 612707,-3.227512942,1.3562760505\C,0.4189761682,-2.8374920629,2.495111 3101\C,0.4184851916,-2.8374939431,0.2179298091\O,0.7759608862,-3.15211 59013,3.5990633709\\Version=EM64L-G03RevE.01\State=1-A\HF=-612.6793109 \RMSD=9.336e-09\RMSF=7.736e-06\Thermal=0.\Dipole=-1.1217274,1.8733531, 0.0003351\PG=C01 [X(C10H10O3)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 1 hours 32 minutes 28.3 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 25 19:06:09 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------ unfrozen TS calc DFT exo ------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0126389914,0.044893126,-0.0103648173 C,0,0.0122541996,0.0460975734,2.7241839612 C,0,1.4075725327,0.0013198096,0.5779635746 H,0,1.9733916255,-0.8428556743,0.1742350541 H,0,1.9254280851,0.8994267115,0.2164719568 C,0,1.4073352161,0.0016580813,2.1363425953 H,0,1.9726360026,-0.8425863238,2.5406827092 H,0,1.9255241643,0.8996759973,2.4975770016 H,0,-0.0590384447,-0.1009007789,3.7993086954 H,0,-0.0581294663,-0.1025853658,-1.0854465379 O,0,0.774825538,-3.1519364177,-0.8862881659 C,0,-0.9859603059,0.750400964,2.0581909179 H,0,-1.8695264548,1.086831725,2.5959816309 C,0,-0.9857301175,0.749893214,0.6547557574 H,0,-1.8691046698,1.0859591398,0.1164264449 C,0,-0.7300833341,-2.0157969081,2.055737061 H,0,-1.5955916076,-1.9331575475,2.696621995 C,0,-0.7302648332,-2.0154834939,0.6578145394 H,0,-1.5960322642,-1.9329003905,0.0172649025 O,0,1.1342612707,-3.227512942,1.3562760505 C,0,0.4189761682,-2.8374920629,2.4951113101 C,0,0.4184851916,-2.8374939431,0.2179298091 O,0,0.7759608862,-3.1521159013,3.5990633709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3915 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.2899 calculate D2E/DX2 analytically ! ! R5 R(1,19) 2.5496 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.3914 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.2911 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.5502 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(3,5) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.5584 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.8095 calculate D2E/DX2 analytically ! ! R15 R(4,20) 2.7907 calculate D2E/DX2 analytically ! ! R16 R(4,22) 2.5295 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(7,20) 2.7917 calculate D2E/DX2 analytically ! ! R20 R(7,21) 2.5289 calculate D2E/DX2 analytically ! ! R21 R(7,23) 2.8082 calculate D2E/DX2 analytically ! ! R22 R(9,16) 2.6753 calculate D2E/DX2 analytically ! ! R23 R(10,18) 2.6739 calculate D2E/DX2 analytically ! ! R24 R(11,22) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.0877 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.4034 calculate D2E/DX2 analytically ! ! R27 R(12,16) 2.778 calculate D2E/DX2 analytically ! ! R28 R(12,17) 2.825 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(14,18) 2.7772 calculate D2E/DX2 analytically ! ! R31 R(14,19) 2.8242 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.0801 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.3979 calculate D2E/DX2 analytically ! ! R34 R(16,21) 1.4794 calculate D2E/DX2 analytically ! ! R35 R(18,19) 1.0801 calculate D2E/DX2 analytically ! ! R36 R(18,22) 1.4795 calculate D2E/DX2 analytically ! ! R37 R(20,21) 1.4002 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.4001 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 116.1081 calculate D2E/DX2 analytically ! ! A2 A(3,1,14) 119.3227 calculate D2E/DX2 analytically ! ! A3 A(10,1,14) 119.6423 calculate D2E/DX2 analytically ! ! A4 A(6,2,9) 116.1136 calculate D2E/DX2 analytically ! ! A5 A(6,2,12) 119.3344 calculate D2E/DX2 analytically ! ! A6 A(9,2,12) 119.6436 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 110.8153 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 106.4384 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 112.849 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 105.4186 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 111.6816 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.2168 calculate D2E/DX2 analytically ! ! A13 A(2,6,3) 112.8477 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 110.813 calculate D2E/DX2 analytically ! ! A15 A(2,6,8) 106.4421 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 111.6855 calculate D2E/DX2 analytically ! ! A17 A(3,6,8) 109.2154 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 105.4159 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 120.1774 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 118.5774 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6482 calculate D2E/DX2 analytically ! ! A22 A(1,14,12) 118.5747 calculate D2E/DX2 analytically ! ! A23 A(1,14,15) 120.1778 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 119.6486 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 126.386 calculate D2E/DX2 analytically ! ! A26 A(17,16,21) 119.2525 calculate D2E/DX2 analytically ! ! A27 A(18,16,21) 107.2909 calculate D2E/DX2 analytically ! ! A28 A(16,18,19) 126.381 calculate D2E/DX2 analytically ! ! A29 A(16,18,22) 107.2836 calculate D2E/DX2 analytically ! ! A30 A(19,18,22) 119.2435 calculate D2E/DX2 analytically ! ! A31 A(21,20,22) 108.8152 calculate D2E/DX2 analytically ! ! A32 A(16,21,20) 108.0547 calculate D2E/DX2 analytically ! ! A33 A(16,21,23) 130.4482 calculate D2E/DX2 analytically ! ! A34 A(20,21,23) 121.4859 calculate D2E/DX2 analytically ! ! A35 A(11,22,18) 130.4358 calculate D2E/DX2 analytically ! ! A36 A(11,22,20) 121.4942 calculate D2E/DX2 analytically ! ! A37 A(18,22,20) 108.0584 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -45.1071 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 69.0174 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -171.1998 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) 159.8 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) -86.0755 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) 33.7073 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,12) -35.6057 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 158.8566 calculate D2E/DX2 analytically ! ! D9 D(10,1,14,12) 170.1873 calculate D2E/DX2 analytically ! ! D10 D(10,1,14,15) 4.6496 calculate D2E/DX2 analytically ! ! D11 D(9,2,6,3) 171.1982 calculate D2E/DX2 analytically ! ! D12 D(9,2,6,7) 45.1032 calculate D2E/DX2 analytically ! ! D13 D(9,2,6,8) -69.0191 calculate D2E/DX2 analytically ! ! D14 D(12,2,6,3) -33.6644 calculate D2E/DX2 analytically ! ! D15 D(12,2,6,7) -159.7593 calculate D2E/DX2 analytically ! ! D16 D(12,2,6,8) 86.1184 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -158.8742 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 35.5797 calculate D2E/DX2 analytically ! ! D19 D(9,2,12,13) -4.6199 calculate D2E/DX2 analytically ! ! D20 D(9,2,12,14) -170.1659 calculate D2E/DX2 analytically ! ! D21 D(1,3,6,2) -0.0251 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,7) 125.6004 calculate D2E/DX2 analytically ! ! D23 D(1,3,6,8) -118.197 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,2) -125.6517 calculate D2E/DX2 analytically ! ! D25 D(4,3,6,7) -0.0262 calculate D2E/DX2 analytically ! ! D26 D(4,3,6,8) 116.1764 calculate D2E/DX2 analytically ! ! D27 D(5,3,6,2) 118.1439 calculate D2E/DX2 analytically ! ! D28 D(5,3,6,7) -116.2306 calculate D2E/DX2 analytically ! ! D29 D(5,3,6,8) -0.028 calculate D2E/DX2 analytically ! ! D30 D(2,12,14,1) 0.01 calculate D2E/DX2 analytically ! ! D31 D(2,12,14,15) 165.626 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,1) -165.6143 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,15) 0.0017 calculate D2E/DX2 analytically ! ! D34 D(17,16,18,19) -0.0231 calculate D2E/DX2 analytically ! ! D35 D(17,16,18,22) -149.8748 calculate D2E/DX2 analytically ! ! D36 D(21,16,18,19) 149.8732 calculate D2E/DX2 analytically ! ! D37 D(21,16,18,22) 0.0215 calculate D2E/DX2 analytically ! ! D38 D(17,16,21,20) 156.6824 calculate D2E/DX2 analytically ! ! D39 D(17,16,21,23) -24.5497 calculate D2E/DX2 analytically ! ! D40 D(18,16,21,20) 4.2503 calculate D2E/DX2 analytically ! ! D41 D(18,16,21,23) -176.9818 calculate D2E/DX2 analytically ! ! D42 D(16,18,22,11) 176.9644 calculate D2E/DX2 analytically ! ! D43 D(16,18,22,20) -4.2868 calculate D2E/DX2 analytically ! ! D44 D(19,18,22,11) 24.5718 calculate D2E/DX2 analytically ! ! D45 D(19,18,22,20) -156.6794 calculate D2E/DX2 analytically ! ! D46 D(22,20,21,16) -7.007 calculate D2E/DX2 analytically ! ! D47 D(22,20,21,23) 174.0924 calculate D2E/DX2 analytically ! ! D48 D(21,20,22,11) -174.0964 calculate D2E/DX2 analytically ! ! D49 D(21,20,22,18) 7.0205 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012639 0.044893 -0.010365 2 6 0 0.012254 0.046098 2.724184 3 6 0 1.407573 0.001320 0.577964 4 1 0 1.973392 -0.842856 0.174235 5 1 0 1.925428 0.899427 0.216472 6 6 0 1.407335 0.001658 2.136343 7 1 0 1.972636 -0.842586 2.540683 8 1 0 1.925524 0.899676 2.497577 9 1 0 -0.059038 -0.100901 3.799309 10 1 0 -0.058129 -0.102585 -1.085447 11 8 0 0.774826 -3.151936 -0.886288 12 6 0 -0.985960 0.750401 2.058191 13 1 0 -1.869526 1.086832 2.595982 14 6 0 -0.985730 0.749893 0.654756 15 1 0 -1.869105 1.085959 0.116426 16 6 0 -0.730083 -2.015797 2.055737 17 1 0 -1.595592 -1.933158 2.696622 18 6 0 -0.730265 -2.015483 0.657815 19 1 0 -1.596032 -1.932900 0.017265 20 8 0 1.134261 -3.227513 1.356276 21 6 0 0.418976 -2.837492 2.495111 22 6 0 0.418485 -2.837494 0.217930 23 8 0 0.775961 -3.152116 3.599063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734549 0.000000 3 C 1.514552 2.560309 0.000000 4 H 2.160261 3.337445 1.093517 0.000000 5 H 2.107236 3.267572 1.097928 1.743454 0.000000 6 C 2.560351 1.514524 1.558379 2.209862 2.181814 7 H 3.337222 2.160215 2.209919 2.366448 2.904960 8 H 3.267959 2.107261 2.181796 2.904587 2.281105 9 H 3.813136 1.087467 3.540969 4.221662 4.216098 10 H 1.087455 3.813180 2.219462 2.502374 2.575562 11 O 3.401160 4.883077 3.533755 2.809470 4.353563 12 C 2.402887 1.391410 2.912249 3.852988 3.448234 13 H 3.379530 2.154220 3.998764 4.935238 4.483176 14 C 1.391457 2.402880 2.508816 3.394724 2.947761 15 H 2.154264 3.379530 3.482251 4.299819 3.800432 16 C 3.011122 2.291134 3.289703 3.496372 4.351226 17 H 3.718450 2.550172 4.153301 4.504313 5.154829 18 C 2.289874 3.011865 2.940105 2.986413 3.967895 19 H 2.549560 3.718928 3.616246 3.735455 4.523543 20 O 3.719460 3.721102 3.332541 2.790690 4.353933 21 C 3.840659 2.921128 3.565337 3.432382 4.628840 22 C 2.919758 3.842061 3.027669 2.529471 4.029324 23 O 4.881752 3.402533 4.412497 4.300694 5.401685 6 7 8 9 10 6 C 0.000000 7 H 1.093528 0.000000 8 H 1.097928 1.743432 0.000000 9 H 2.219510 2.502386 2.575684 0.000000 10 H 3.540957 4.221424 4.216333 4.884756 0.000000 11 O 4.413788 4.302555 5.402797 5.653226 3.167336 12 C 2.508902 3.394657 2.948234 2.148346 3.386874 13 H 3.482340 4.299759 3.800937 2.477210 4.271860 14 C 2.912339 3.852874 3.448743 3.386860 2.148364 15 H 3.998853 4.935107 4.483725 4.271838 2.477250 16 C 2.940269 2.986015 3.968306 2.675289 3.738841 17 H 3.615936 3.734422 4.523585 2.633264 4.474240 18 C 3.290021 3.496649 4.351562 3.739673 2.673931 19 H 4.153700 4.504644 5.155269 4.474643 2.632712 20 O 3.333259 2.791696 4.354578 4.143438 4.141132 21 C 3.027597 2.528949 4.029407 3.068935 4.530755 22 C 3.566359 3.433689 4.629730 4.532466 3.066868 23 O 3.533338 2.808225 4.353365 3.169737 5.651546 11 12 13 14 15 11 O 0.000000 12 C 5.196014 0.000000 13 H 6.089824 1.087701 0.000000 14 C 4.549577 1.403435 2.159394 0.000000 15 H 5.094660 2.159396 2.479555 1.087699 0.000000 16 C 3.494435 2.778008 3.349104 3.110811 3.831343 17 H 4.465596 2.825019 3.034057 3.426355 3.980865 18 C 2.437432 3.110716 3.831288 2.777153 3.347985 19 H 2.814858 3.426029 3.980372 2.824225 3.032806 20 O 2.272444 4.561998 5.401220 4.561387 5.400322 21 C 3.414581 3.877850 4.543978 4.269595 5.127078 22 C 1.202144 4.269897 5.127422 3.877110 4.542780 23 O 4.485352 4.550636 5.096416 5.195977 6.089861 16 17 18 19 20 16 C 0.000000 17 H 1.080124 0.000000 18 C 1.397923 2.216372 0.000000 19 H 2.216328 2.679357 1.080128 0.000000 20 O 2.330940 3.305144 2.330949 3.305068 0.000000 21 C 1.479382 2.217411 2.317782 3.319378 1.400248 22 C 2.317743 3.319374 1.479468 2.217394 1.400101 23 O 2.437467 2.815053 3.494509 4.465660 2.272479 21 22 23 21 C 0.000000 22 C 2.277182 0.000000 23 O 1.202138 3.414504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.409241 -1.367521 0.100547 2 6 0 1.411506 1.367027 0.099458 3 6 0 1.034027 -0.778562 1.444501 4 1 0 0.079007 -1.181812 1.792504 5 1 0 1.782351 -1.140065 2.161978 6 6 0 1.034984 0.779817 1.443779 7 1 0 0.080318 1.184635 1.790966 8 1 0 1.783407 1.141040 2.161294 9 1 0 1.286180 2.442159 -0.005271 10 1 0 1.282534 -2.442594 -0.002997 11 8 0 -1.877432 -2.242247 0.077585 12 6 0 2.333566 0.700401 -0.701440 13 1 0 2.871460 1.237709 -1.479299 14 6 0 2.332503 -0.703033 -0.700823 15 1 0 2.869602 -1.241845 -1.478187 16 6 0 -0.413704 0.698805 -1.113547 17 1 0 -0.126533 1.339283 -1.934515 18 6 0 -0.413870 -0.699118 -1.113136 19 1 0 -0.127162 -1.340074 -1.933898 20 8 0 -2.035834 0.000497 0.407750 21 6 0 -1.485866 1.138910 -0.194119 22 6 0 -1.486586 -1.138272 -0.193760 23 8 0 -1.876231 2.243105 0.076998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958867 0.8577323 0.6606669 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1820842249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 275826903. SCF Done: E(RB+HF-LYP) = -612.679310916 A.U. after 1 cycles Convg = 0.7419D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 270417748. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 65 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 417 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15154 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68534 -0.63850 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50299 -0.48946 -0.46037 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37150 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09948 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32356 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45764 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60797 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69967 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89332 0.91080 0.93354 Alpha virt. eigenvalues -- 0.94483 0.97565 0.98517 0.99972 1.00649 Alpha virt. eigenvalues -- 1.03246 1.07040 1.07689 1.10064 1.10350 Alpha virt. eigenvalues -- 1.13323 1.16475 1.17528 1.21528 1.22880 Alpha virt. eigenvalues -- 1.24033 1.27617 1.33209 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38853 1.39712 1.43768 1.47165 1.47352 Alpha virt. eigenvalues -- 1.48141 1.50625 1.51622 1.60110 1.62367 Alpha virt. eigenvalues -- 1.68563 1.70754 1.71615 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80425 1.80959 1.83291 Alpha virt. eigenvalues -- 1.84638 1.85164 1.85176 1.87089 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95139 1.95990 1.98228 1.98763 Alpha virt. eigenvalues -- 2.04131 2.04614 2.06701 2.09128 2.09857 Alpha virt. eigenvalues -- 2.14601 2.15961 2.22484 2.22933 2.25722 Alpha virt. eigenvalues -- 2.25855 2.28493 2.29266 2.30832 2.36276 Alpha virt. eigenvalues -- 2.36520 2.40349 2.42318 2.44868 2.50043 Alpha virt. eigenvalues -- 2.52770 2.55806 2.58302 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69514 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81565 2.82335 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09370 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04694 4.11118 4.12097 4.20150 4.28977 Alpha virt. eigenvalues -- 4.29803 4.37614 4.39942 4.48857 4.55244 Alpha virt. eigenvalues -- 4.58706 4.73816 4.97430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979922 -0.022525 0.381292 -0.031118 -0.038403 -0.033531 2 C -0.022525 4.979663 -0.033538 0.001459 0.001983 0.381318 3 C 0.381292 -0.033538 5.081309 0.360093 0.376811 0.321510 4 H -0.031118 0.001459 0.360093 0.544426 -0.035930 -0.026270 5 H -0.038403 0.001983 0.376811 -0.035930 0.572282 -0.032825 6 C -0.033531 0.381318 0.321510 -0.026270 -0.032825 5.081303 7 H 0.001458 -0.031110 -0.026268 -0.008526 0.003827 0.360065 8 H 0.001988 -0.038411 -0.032832 0.003826 -0.012211 0.376811 9 H 0.000205 0.364988 0.004806 -0.000129 -0.000103 -0.045514 10 H 0.364977 0.000205 -0.045509 -0.000898 -0.000812 0.004806 11 O -0.000625 0.000013 -0.003712 0.004242 -0.000022 0.000025 12 C -0.039104 0.538871 -0.029362 0.000809 0.001711 -0.031816 13 H 0.005577 -0.048886 -0.000144 0.000013 -0.000004 0.005150 14 C 0.538738 -0.039094 -0.031824 0.003528 -0.006108 -0.029368 15 H -0.048887 0.005577 0.005150 -0.000168 -0.000045 -0.000144 16 C -0.016561 0.099010 -0.009494 0.000915 0.000118 -0.004637 17 H 0.000914 -0.010178 0.000096 -0.000021 0.000005 0.000905 18 C 0.099155 -0.016530 -0.004674 -0.008216 0.001866 -0.009477 19 H -0.010229 0.000915 0.000911 0.000148 -0.000035 0.000096 20 O -0.001353 -0.001341 0.001229 -0.000001 0.000040 0.001214 21 C -0.000148 -0.001984 0.000600 -0.000193 -0.000058 -0.004078 22 C -0.002000 -0.000143 -0.004083 0.007966 0.000185 0.000598 23 O 0.000014 -0.000621 0.000024 -0.000014 -0.000001 -0.003719 7 8 9 10 11 12 1 C 0.001458 0.001988 0.000205 0.364977 -0.000625 -0.039104 2 C -0.031110 -0.038411 0.364988 0.000205 0.000013 0.538871 3 C -0.026268 -0.032832 0.004806 -0.045509 -0.003712 -0.029362 4 H -0.008526 0.003826 -0.000129 -0.000898 0.004242 0.000809 5 H 0.003827 -0.012211 -0.000103 -0.000812 -0.000022 0.001711 6 C 0.360065 0.376811 -0.045514 0.004806 0.000025 -0.031816 7 H 0.544439 -0.035940 -0.000898 -0.000129 -0.000013 0.003524 8 H -0.035940 0.572307 -0.000809 -0.000103 -0.000001 -0.006100 9 H -0.000898 -0.000809 0.562652 -0.000003 0.000000 -0.039222 10 H -0.000129 -0.000103 -0.000003 0.562624 0.002170 0.006560 11 O -0.000013 -0.000001 0.000000 0.002170 7.998536 0.000003 12 C 0.003524 -0.006100 -0.039222 0.006560 0.000003 4.898943 13 H -0.000168 -0.000045 -0.006820 -0.000125 0.000000 0.370490 14 C 0.000809 0.001708 0.006559 -0.039211 0.000157 0.514858 15 H 0.000013 -0.000004 -0.000125 -0.006819 -0.000001 -0.047977 16 C -0.008234 0.001864 -0.011780 0.001325 0.003833 -0.010235 17 H 0.000149 -0.000035 -0.000682 -0.000033 -0.000034 -0.004726 18 C 0.000912 0.000118 0.001319 -0.011828 -0.074064 -0.028554 19 H -0.000021 0.000005 -0.000033 -0.000685 0.000191 -0.000018 20 O -0.000011 0.000040 0.000042 0.000042 -0.063851 -0.000002 21 C 0.007974 0.000186 -0.000328 -0.000007 -0.000008 0.000626 22 C -0.000192 -0.000058 -0.000007 -0.000330 0.590925 0.000412 23 O 0.004267 -0.000021 0.002152 0.000000 -0.000030 0.000156 13 14 15 16 17 18 1 C 0.005577 0.538738 -0.048887 -0.016561 0.000914 0.099155 2 C -0.048886 -0.039094 0.005577 0.099010 -0.010178 -0.016530 3 C -0.000144 -0.031824 0.005150 -0.009494 0.000096 -0.004674 4 H 0.000013 0.003528 -0.000168 0.000915 -0.000021 -0.008216 5 H -0.000004 -0.006108 -0.000045 0.000118 0.000005 0.001866 6 C 0.005150 -0.029368 -0.000144 -0.004637 0.000905 -0.009477 7 H -0.000168 0.000809 0.000013 -0.008234 0.000149 0.000912 8 H -0.000045 0.001708 -0.000004 0.001864 -0.000035 0.000118 9 H -0.006820 0.006559 -0.000125 -0.011780 -0.000682 0.001319 10 H -0.000125 -0.039211 -0.006819 0.001325 -0.000033 -0.011828 11 O 0.000000 0.000157 -0.000001 0.003833 -0.000034 -0.074064 12 C 0.370490 0.514858 -0.047977 -0.010235 -0.004726 -0.028554 13 H 0.585945 -0.047985 -0.006812 0.000791 0.000774 -0.000162 14 C -0.047985 4.899177 0.370489 -0.028571 -0.000016 -0.010310 15 H -0.006812 0.370489 0.585929 -0.000162 -0.000002 0.000790 16 C 0.000791 -0.028571 -0.000162 5.385386 0.365864 0.356833 17 H 0.000774 -0.000016 -0.000002 0.365864 0.528261 -0.031299 18 C -0.000162 -0.010310 0.000790 0.356833 -0.031299 5.385573 19 H -0.000002 -0.004743 0.000777 -0.031305 -0.002776 0.365873 20 O 0.000000 -0.000002 0.000000 -0.098240 0.002656 -0.098209 21 C -0.000021 0.000411 0.000006 0.327425 -0.029700 -0.029137 22 C 0.000006 0.000631 -0.000021 -0.029117 0.004090 0.327235 23 O -0.000001 0.000003 0.000000 -0.074041 0.000189 0.003830 19 20 21 22 23 1 C -0.010229 -0.001353 -0.000148 -0.002000 0.000014 2 C 0.000915 -0.001341 -0.001984 -0.000143 -0.000621 3 C 0.000911 0.001229 0.000600 -0.004083 0.000024 4 H 0.000148 -0.000001 -0.000193 0.007966 -0.000014 5 H -0.000035 0.000040 -0.000058 0.000185 -0.000001 6 C 0.000096 0.001214 -0.004078 0.000598 -0.003719 7 H -0.000021 -0.000011 0.007974 -0.000192 0.004267 8 H 0.000005 0.000040 0.000186 -0.000058 -0.000021 9 H -0.000033 0.000042 -0.000328 -0.000007 0.002152 10 H -0.000685 0.000042 -0.000007 -0.000330 0.000000 11 O 0.000191 -0.063851 -0.000008 0.590925 -0.000030 12 C -0.000018 -0.000002 0.000626 0.000412 0.000156 13 H -0.000002 0.000000 -0.000021 0.000006 -0.000001 14 C -0.004743 -0.000002 0.000411 0.000631 0.000003 15 H 0.000777 0.000000 0.000006 -0.000021 0.000000 16 C -0.031305 -0.098240 0.327425 -0.029117 -0.074041 17 H -0.002776 0.002656 -0.029700 0.004090 0.000189 18 C 0.365873 -0.098209 -0.029137 0.327235 0.003830 19 H 0.528300 0.002656 0.004091 -0.029699 -0.000034 20 O 0.002656 8.376189 0.209071 0.209102 -0.063854 21 C 0.004091 0.209071 4.324115 -0.024528 0.590900 22 C -0.029699 0.209102 -0.024528 4.324188 -0.000007 23 O -0.000034 -0.063854 0.590900 -0.000007 7.998543 Mulliken atomic charges: 1 1 C -0.129755 2 C -0.129642 3 C -0.312389 4 H 0.184059 5 H 0.167729 6 C -0.312423 7 H 0.184072 8 H 0.167719 9 H 0.163729 10 H 0.163782 11 O -0.457735 12 C -0.099844 13 H 0.142428 14 C -0.099833 15 H 0.142435 16 C -0.220988 17 H 0.175599 18 C -0.221043 19 H 0.175618 20 O -0.475417 21 C 0.624785 22 C 0.624848 23 O -0.457734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034027 2 C 0.034087 3 C 0.039399 4 H 0.000000 5 H 0.000000 6 C 0.039368 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.457735 12 C 0.042584 13 H 0.000000 14 C 0.042602 15 H 0.000000 16 C -0.045389 17 H 0.000000 18 C -0.045425 19 H 0.000000 20 O -0.475417 21 C 0.624785 22 C 0.624848 23 O -0.457734 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.073000 2 C 0.073552 3 C 0.047700 4 H 0.012524 5 H -0.011306 6 C 0.047612 7 H 0.012552 8 H -0.011307 9 H 0.003898 10 H 0.003993 11 O -0.700537 12 C -0.068665 13 H 0.031944 14 C -0.068466 15 H 0.031963 16 C -0.130230 17 H 0.019793 18 C -0.129332 19 H 0.019662 20 O -0.751414 21 C 1.097027 22 C 1.096681 23 O -0.700643 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076992 2 C 0.077450 3 C 0.048918 4 H 0.000000 5 H 0.000000 6 C 0.048857 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.700537 12 C -0.036722 13 H 0.000000 14 C -0.036503 15 H 0.000000 16 C -0.110437 17 H 0.000000 18 C -0.109670 19 H 0.000000 20 O -0.751414 21 C 1.097027 22 C 1.096681 23 O -0.700643 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.8387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3047 Y= -0.0017 Z= -1.6316 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4237 YY= -81.7947 ZZ= -68.4211 XY= 0.0009 XZ= 1.7989 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2105 YY= -4.5816 ZZ= 8.7921 XY= 0.0009 XZ= 1.7989 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6073 YYY= -0.0179 ZZZ= 0.8657 XYY= 26.9243 XXY= 0.0173 XXZ= -10.7865 XZZ= -0.2150 YZZ= 0.0000 YYZ= -4.0865 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7317 YYYY= -844.9380 ZZZZ= -410.8720 XXXY= -0.0190 XXXZ= -8.2314 YYYX= 0.0212 YYYZ= 0.0115 ZZZX= -4.2135 ZZZY= -0.0050 XXYY= -374.6854 XXZZ= -253.5885 YYZZ= -189.1890 XXYZ= 0.0137 YYXZ= -0.9350 ZZXY= -0.0002 N-N= 8.141820842249D+02 E-N=-3.055717281380D+03 KE= 6.071045536149D+02 Exact polarizability: 125.191 -0.004 122.748 -4.410 0.001 86.865 Approx polarizability: 224.837 -0.032 242.568 -7.527 -0.006 134.570 Full mass-weighted force constant matrix: Low frequencies --- -448.5720 -13.8777 -11.7340 -0.0013 -0.0009 -0.0007 Low frequencies --- 3.2002 53.3669 109.1193 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1480645 16.5015559 7.6560604 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 -- -448.5720 53.2521 109.1147 Red. masses -- 7.7839 4.6186 5.9070 Frc consts -- 0.9228 0.0077 0.0414 IR Inten -- 5.5026 0.4098 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.18 -0.10 0.04 0.11 0.26 -0.02 0.11 2 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.26 -0.02 -0.11 3 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 4 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.04 5 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 6 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 7 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.05 8 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 9 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 10 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 11 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 12 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 -0.12 0.09 -0.05 13 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 14 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.12 0.09 0.05 15 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 16 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 17 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 18 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 19 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 20 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 21 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 22 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 23 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 4 5 6 A A A Frequencies -- 135.7561 161.5773 181.6434 Red. masses -- 8.0339 6.4390 13.9058 Frc consts -- 0.0872 0.0990 0.2703 IR Inten -- 5.7019 0.2085 1.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 -0.19 0.14 -0.17 0.06 0.01 -0.01 2 6 0.15 0.00 0.03 0.19 0.14 0.17 0.06 -0.01 -0.01 3 6 0.25 0.00 0.05 0.00 0.06 -0.06 0.11 0.00 0.00 4 1 0.26 0.01 0.10 0.06 0.05 0.07 0.11 -0.01 0.01 5 1 0.28 0.00 0.01 0.13 0.02 -0.22 0.12 0.00 -0.01 6 6 0.25 0.00 0.05 0.00 0.06 0.06 0.11 0.00 0.00 7 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 0.11 0.01 0.01 8 1 0.28 0.00 0.01 -0.13 0.02 0.22 0.12 0.00 -0.01 9 1 0.17 0.01 0.04 0.16 0.14 0.17 0.05 -0.01 -0.01 10 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 0.05 0.01 -0.01 11 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 0.18 -0.05 0.25 12 6 0.08 0.00 -0.05 0.07 0.13 0.08 0.05 0.00 -0.03 13 1 0.02 0.00 -0.09 0.12 0.16 0.13 0.04 0.00 -0.04 14 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 0.05 0.00 -0.03 15 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 0.04 0.00 -0.04 16 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 0.01 0.00 0.08 17 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 0.10 0.01 0.12 18 6 0.04 0.00 0.18 0.07 -0.18 0.10 0.01 0.00 0.08 19 1 0.05 0.02 0.17 -0.07 -0.22 0.08 0.10 -0.01 0.12 20 8 -0.14 0.00 0.01 0.00 -0.05 0.00 -0.58 0.00 -0.52 21 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 -0.12 0.01 -0.05 22 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 -0.12 -0.01 -0.05 23 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 0.18 0.05 0.25 7 8 9 A A A Frequencies -- 223.5390 237.9736 364.2410 Red. masses -- 1.8672 3.7384 3.1222 Frc consts -- 0.0550 0.1247 0.2441 IR Inten -- 0.0025 2.1637 2.9975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 2 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 4 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 5 1 0.41 0.22 -0.10 -0.22 0.01 -0.04 0.32 0.00 -0.15 6 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 7 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 8 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 9 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 10 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 11 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 12 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 13 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 14 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 15 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 16 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 17 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 18 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 19 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 20 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 21 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 22 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 23 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8758 414.3089 527.9843 Red. masses -- 9.8433 5.9015 3.6649 Frc consts -- 0.9601 0.5968 0.6019 IR Inten -- 7.9814 0.1986 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 2 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 3 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 4 1 -0.08 0.00 -0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 5 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 6 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 7 1 -0.08 0.00 -0.08 -0.06 0.06 0.00 0.09 -0.06 -0.06 8 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 9 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 10 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 11 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 12 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 13 1 -0.18 0.01 -0.15 0.15 0.04 0.18 0.48 0.07 0.18 14 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 15 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.18 -0.48 0.07 -0.18 16 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 17 1 0.24 -0.01 -0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 18 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 19 1 0.24 0.01 -0.11 -0.23 0.15 -0.34 0.03 -0.02 0.06 20 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 21 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 22 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 23 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1832 592.3629 601.3719 Red. masses -- 3.5226 6.2089 4.8690 Frc consts -- 0.6490 1.2836 1.0375 IR Inten -- 0.1525 0.1999 10.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 -0.02 0.01 0.33 0.02 -0.05 0.02 -0.01 2 6 -0.13 -0.05 0.02 0.01 -0.33 0.02 0.05 0.02 0.01 3 6 0.01 0.11 -0.08 -0.06 0.06 0.20 -0.01 -0.02 0.01 4 1 -0.06 0.12 -0.27 -0.10 -0.04 -0.03 0.03 -0.03 0.10 5 1 -0.18 0.07 0.09 -0.14 -0.12 0.20 0.07 -0.01 -0.06 6 6 -0.01 0.11 0.08 -0.06 -0.06 0.20 0.01 -0.03 -0.01 7 1 0.06 0.12 0.27 -0.10 0.04 -0.03 -0.03 -0.03 -0.10 8 1 0.18 0.06 -0.09 -0.14 0.12 0.20 -0.07 -0.01 0.06 9 1 0.00 -0.05 -0.07 0.04 -0.32 0.09 -0.04 0.01 0.00 10 1 0.00 -0.05 0.07 0.04 0.32 0.09 0.04 0.01 0.00 11 8 0.04 0.00 -0.06 0.00 -0.09 0.02 0.14 -0.06 -0.12 12 6 0.06 -0.08 0.21 0.15 -0.03 -0.18 -0.02 0.04 -0.07 13 1 0.21 0.04 0.39 0.04 0.22 -0.08 -0.10 0.00 -0.16 14 6 -0.06 -0.08 -0.21 0.15 0.03 -0.18 0.02 0.04 0.07 15 1 -0.21 0.04 -0.39 0.04 -0.22 -0.08 0.10 0.00 0.16 16 6 0.00 -0.06 -0.06 -0.05 0.02 -0.04 0.21 -0.12 -0.04 17 1 0.04 -0.16 -0.13 -0.07 -0.02 -0.09 0.40 -0.33 -0.13 18 6 0.00 -0.06 0.06 -0.05 -0.02 -0.04 -0.21 -0.12 0.04 19 1 -0.04 -0.16 0.13 -0.07 0.02 -0.09 -0.40 -0.32 0.13 20 8 0.00 0.05 0.00 0.04 0.00 0.02 0.00 0.13 0.00 21 6 -0.03 0.04 -0.06 -0.06 0.07 -0.05 0.15 0.11 -0.10 22 6 0.03 0.04 0.06 -0.06 -0.07 -0.05 -0.15 0.11 0.10 23 8 -0.04 0.00 0.06 0.00 0.09 0.02 -0.14 -0.06 0.12 16 17 18 A A A Frequencies -- 627.5862 708.6837 732.6124 Red. masses -- 9.6945 7.9187 5.8803 Frc consts -- 2.2497 2.3432 1.8595 IR Inten -- 3.0301 26.6692 5.3771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 2 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 0.04 0.01 3 6 -0.02 0.02 0.07 0.01 0.00 -0.01 0.03 0.01 -0.02 4 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.07 5 1 0.00 -0.03 0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 6 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 7 1 -0.01 0.05 0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 8 1 -0.01 0.03 0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 9 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 0.22 0.08 0.15 10 1 -0.13 0.14 -0.05 -0.16 0.04 -0.08 0.22 -0.08 0.15 11 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 12 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 13 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 14 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 15 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 16 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 0.06 0.02 0.07 17 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 0.30 0.01 0.16 18 6 0.00 0.05 -0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 19 1 -0.25 -0.22 0.07 0.01 0.28 0.26 0.30 -0.01 0.16 20 8 -0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 0.19 21 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 -0.29 -0.07 -0.28 22 6 0.03 0.35 0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.28 23 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 19 20 21 A A A Frequencies -- 744.3020 764.9879 827.1721 Red. masses -- 1.1991 7.0334 1.3158 Frc consts -- 0.3914 2.4251 0.5304 IR Inten -- 54.3481 5.7039 9.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.03 0.03 0.01 0.01 0.06 0.03 2 6 0.00 0.02 0.00 -0.03 0.03 -0.01 0.01 -0.06 0.03 3 6 -0.01 0.01 0.02 0.04 -0.01 0.02 -0.05 0.04 -0.06 4 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 0.15 -0.21 0.20 5 1 0.04 0.01 -0.03 -0.06 0.00 0.12 0.24 0.27 -0.25 6 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 -0.05 -0.04 -0.06 7 1 0.02 0.01 0.07 0.01 -0.02 0.14 0.15 0.21 0.21 8 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 0.24 -0.28 -0.25 9 1 0.38 0.09 0.24 0.14 0.05 0.05 0.02 -0.06 0.08 10 1 0.37 -0.09 0.23 -0.14 0.05 -0.05 0.02 0.06 0.08 11 8 0.00 0.00 -0.01 0.07 -0.05 0.08 0.00 0.00 0.00 12 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 -0.01 0.00 0.00 13 1 0.37 0.07 0.30 0.06 0.02 0.13 0.01 0.07 0.07 14 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 -0.01 0.00 0.00 15 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 0.01 -0.07 0.07 16 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 -0.02 -0.02 0.01 17 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 0.33 0.08 0.22 18 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 -0.02 0.02 0.01 19 1 -0.19 0.01 -0.10 0.30 0.07 0.23 0.32 -0.08 0.22 20 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.03 0.00 0.03 0.36 0.04 0.26 0.01 0.00 0.01 22 6 0.03 0.00 0.02 -0.36 0.04 -0.27 0.01 0.00 0.01 23 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1993 838.6492 873.7305 Red. masses -- 2.4876 1.6051 1.4840 Frc consts -- 1.0297 0.6651 0.6675 IR Inten -- 0.5293 0.6123 8.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 2 6 -0.03 -0.09 0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 3 6 0.10 0.16 -0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 4 1 -0.08 0.42 -0.31 0.02 0.03 0.09 0.08 -0.10 0.08 5 1 -0.19 -0.13 0.04 0.07 0.04 -0.15 0.11 0.18 -0.12 6 6 0.10 -0.16 -0.12 0.03 0.02 0.05 -0.02 -0.03 -0.04 7 1 -0.08 -0.43 -0.31 -0.02 0.02 -0.10 0.08 0.10 0.08 8 1 -0.18 0.13 0.03 -0.07 0.04 0.15 0.11 -0.18 -0.12 9 1 0.00 -0.07 0.27 -0.50 -0.17 -0.26 0.17 0.01 0.15 10 1 -0.02 0.08 0.26 0.50 -0.17 0.27 0.17 -0.01 0.16 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 12 6 -0.05 -0.01 0.05 0.09 0.04 0.01 0.02 -0.01 0.04 13 1 -0.02 0.04 0.11 -0.16 -0.01 -0.19 -0.28 -0.04 -0.19 14 6 -0.05 0.01 0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 15 1 -0.03 -0.04 0.10 0.16 -0.01 0.20 -0.28 0.04 -0.19 16 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 0.07 0.02 -0.04 17 1 0.04 0.03 0.04 0.10 0.08 0.07 -0.36 -0.10 -0.31 18 6 -0.01 0.00 -0.01 0.04 0.03 0.03 0.07 -0.02 -0.04 19 1 0.04 -0.04 0.04 -0.10 0.08 -0.07 -0.35 0.10 -0.30 20 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 21 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 22 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 893.1317 897.7655 910.4935 Red. masses -- 3.7224 3.8598 2.7020 Frc consts -- 1.7494 1.8329 1.3197 IR Inten -- 2.8499 102.0430 17.1243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 2 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 3 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 4 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 5 1 0.05 0.10 -0.05 0.08 -0.10 -0.24 -0.06 0.16 0.24 6 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 7 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 8 1 0.05 -0.11 -0.04 -0.08 -0.09 0.24 0.06 0.16 -0.24 9 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 10 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 11 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 12 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 13 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 14 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 15 1 -0.12 0.01 -0.08 -0.07 -0.12 0.10 0.15 0.21 -0.10 16 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 17 1 -0.55 -0.22 -0.10 -0.45 0.00 -0.18 0.16 0.18 0.23 18 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 19 1 -0.53 0.22 -0.10 0.47 -0.01 0.19 -0.16 0.18 -0.23 20 8 0.20 0.01 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 21 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 22 6 -0.02 0.05 -0.05 0.04 -0.12 -0.03 -0.01 -0.05 0.01 23 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0440 981.1333 985.6659 Red. masses -- 1.4995 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9230 8.9304 1.2084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 2 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 3 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 4 1 0.01 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 5 1 -0.04 -0.10 0.03 -0.04 -0.06 0.12 -0.01 -0.18 -0.03 6 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 7 1 -0.01 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 8 1 0.04 -0.10 -0.03 0.04 -0.07 -0.11 -0.01 0.18 -0.03 9 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 10 1 0.06 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 11 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 13 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 14 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 15 1 -0.12 -0.11 -0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 16 6 -0.08 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 17 1 0.41 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 18 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 19 1 -0.42 0.22 -0.38 0.05 -0.04 0.04 0.12 -0.17 0.18 20 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 21 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 22 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5735 1026.6393 1054.1606 Red. masses -- 1.6777 2.5307 1.8296 Frc consts -- 1.0357 1.5716 1.1979 IR Inten -- 3.3624 5.1264 5.8464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 2 6 0.04 0.08 0.04 -0.06 0.13 -0.03 0.08 -0.02 0.06 3 6 -0.05 -0.03 0.07 -0.04 0.14 0.06 0.15 0.01 0.01 4 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 5 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 6 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 7 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 8 1 -0.04 -0.03 0.02 0.00 -0.14 0.02 0.22 -0.06 -0.36 9 1 -0.47 -0.02 -0.29 -0.04 0.17 0.32 -0.21 -0.07 -0.11 10 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 13 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.03 14 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 15 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 16 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 17 1 -0.08 -0.06 -0.10 0.04 0.17 0.14 -0.20 -0.03 -0.07 18 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 19 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 20 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 22 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8370 1074.9267 1114.3610 Red. masses -- 1.2655 2.3387 1.7270 Frc consts -- 0.8518 1.5922 1.2636 IR Inten -- 9.0291 17.8956 0.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 -0.01 0.06 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 0.01 0.06 3 6 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.02 -0.11 -0.05 4 1 0.02 -0.09 -0.06 0.01 -0.04 0.08 0.01 -0.15 -0.12 5 1 -0.01 0.06 0.03 0.05 0.02 -0.07 0.01 -0.27 -0.11 6 6 0.01 0.02 -0.02 0.03 0.00 0.00 0.02 0.11 -0.05 7 1 0.02 0.09 -0.06 -0.01 -0.04 -0.08 0.01 0.15 -0.12 8 1 -0.01 -0.06 0.03 -0.05 0.02 0.07 0.01 0.27 -0.11 9 1 -0.13 -0.02 -0.03 0.03 0.01 -0.02 -0.08 0.04 0.35 10 1 -0.13 0.03 -0.03 -0.03 0.01 0.02 -0.08 -0.04 0.35 11 8 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.05 0.10 -0.03 13 1 0.04 -0.02 0.03 -0.01 0.02 0.04 -0.14 0.44 0.07 14 6 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.10 -0.03 15 1 0.04 0.02 0.03 0.01 0.02 -0.04 -0.14 -0.44 0.07 16 6 0.02 0.08 -0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 17 1 -0.29 0.56 0.23 -0.60 0.20 0.14 0.01 -0.02 -0.01 18 6 0.02 -0.08 -0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 19 1 -0.29 -0.56 0.23 0.60 0.20 -0.14 0.01 0.02 -0.01 20 8 0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 21 6 -0.03 -0.01 0.01 0.10 0.08 -0.13 0.00 0.00 0.00 22 6 -0.03 0.01 0.01 -0.10 0.08 0.13 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4317 1186.6301 1233.3338 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0109 IR Inten -- 0.6785 2.1346 7.9235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 4 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 5 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 7 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 8 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 9 1 0.28 -0.05 -0.46 0.17 -0.02 -0.36 0.12 0.03 -0.05 10 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 13 1 -0.16 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 14 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 15 1 0.17 0.36 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 1 -0.01 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.5986 1288.9939 1317.1199 Red. masses -- 7.3451 1.0896 2.0475 Frc consts -- 6.9536 1.0667 2.0928 IR Inten -- 296.2745 1.8947 7.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 2 6 0.04 -0.01 -0.04 0.02 0.00 0.01 0.05 0.02 -0.10 3 6 -0.02 0.03 0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 4 1 0.01 -0.04 0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 5 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 6 6 -0.02 -0.03 0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 7 1 0.01 0.04 0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 8 1 0.02 0.27 -0.16 0.04 0.48 -0.21 0.05 0.27 -0.19 9 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 10 1 -0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 11 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 13 1 0.03 -0.03 0.02 -0.02 0.04 0.00 -0.09 0.14 0.09 14 6 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 15 1 0.03 0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 16 6 0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 0.02 17 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 18 6 0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 0.02 19 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 20 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 21 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.04 22 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 23 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3254 1369.9521 1405.9360 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3358 1.0244 2.1879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 -0.04 0.04 0.09 2 6 0.01 0.00 0.00 0.02 -0.01 -0.03 0.04 0.04 -0.09 3 6 0.00 0.00 0.00 -0.01 0.08 0.06 0.03 -0.05 -0.09 4 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 -0.01 0.24 0.14 5 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 -0.05 0.19 0.11 6 6 0.00 0.00 0.00 0.01 0.08 -0.06 -0.03 -0.05 0.09 7 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 0.01 0.24 -0.14 8 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 0.05 0.19 -0.11 9 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 -0.20 0.05 0.30 10 1 0.00 0.00 0.02 0.16 -0.01 -0.29 0.20 0.05 -0.30 11 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.06 0.00 13 1 -0.02 0.03 0.00 -0.11 0.24 0.09 -0.20 0.38 0.15 14 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.06 0.00 15 1 0.02 0.03 0.00 0.11 0.24 -0.09 0.20 0.38 -0.15 16 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 0.58 0.26 0.00 -0.01 0.00 0.01 0.00 0.01 18 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2270 1479.2523 1523.9957 Red. masses -- 2.9871 1.9506 1.1304 Frc consts -- 3.6000 2.5148 1.5469 IR Inten -- 19.7043 3.0467 8.9444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 2 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 3 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 4 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 5 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 6 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 7 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.23 -0.38 8 1 0.02 0.23 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 9 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 10 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 11 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 13 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 14 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 15 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 16 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 17 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 18 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 19 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6878 1557.5762 1589.3245 Red. masses -- 1.8638 1.6750 3.1788 Frc consts -- 2.5898 2.3942 4.7309 IR Inten -- 8.5993 0.7847 10.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.03 0.05 -0.03 -0.13 -0.07 0.15 2 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 0.13 -0.08 -0.15 3 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 4 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 5 1 0.31 0.26 -0.18 -0.33 -0.15 0.25 0.15 0.10 -0.11 6 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 7 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 8 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 9 1 0.06 -0.05 -0.03 0.04 -0.06 -0.02 -0.13 -0.09 0.23 10 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 11 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 13 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 14 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 15 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 16 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 17 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 18 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 19 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9083 1905.2614 3035.2920 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5489 26.7972 5.8340 IR Inten -- 555.1244 253.6581 11.6355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 4 1 0.01 0.02 0.03 0.01 -0.03 -0.02 0.11 0.04 -0.02 5 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 -0.48 0.22 -0.45 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 7 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 -0.11 0.04 0.02 8 1 0.02 -0.01 -0.02 0.01 0.02 -0.01 0.48 0.22 0.45 9 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 10 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 11 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 17 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 18 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 19 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 21 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 22 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 23 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4503 3102.2525 3115.5241 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8782 6.1824 6.2505 IR Inten -- 28.7499 3.3874 9.6741 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 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 4 1 -0.17 -0.06 0.04 -0.61 -0.25 0.21 0.61 0.25 -0.21 5 1 0.48 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 6 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 7 1 -0.17 0.06 0.04 0.62 -0.25 -0.21 0.60 -0.24 -0.21 8 1 0.47 0.21 0.44 0.06 0.04 0.07 0.11 0.06 0.12 9 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 0.00 0.00 0.00 16 6 0.00 0.00 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 6 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 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7163 3184.7969 3195.2579 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0196 7.2286 15.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 2 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 1 -0.03 0.29 -0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 10 1 0.03 0.29 0.03 -0.06 -0.50 -0.05 0.08 0.63 0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 13 1 -0.32 -0.32 0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 14 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 15 1 0.32 -0.32 -0.46 -0.24 0.24 0.35 -0.14 0.14 0.20 16 6 0.00 0.00 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 -0.01 0.01 18 6 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 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7721 3266.1276 3279.2505 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8489 6.9616 IR Inten -- 13.3737 1.4671 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 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 0.00 0.00 0.00 4 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 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 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 17 1 0.00 0.00 0.00 -0.20 -0.41 0.53 -0.20 -0.42 0.53 18 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 19 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1509.123952104.084562731.69625 X 1.00000 0.00003 0.00014 Y -0.00003 1.00000 0.00003 Z -0.00014 -0.00003 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) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19589 0.85773 0.66067 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.1 (Joules/Mol) 113.76651 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.62 156.99 195.32 232.47 261.34 (Kelvin) 321.62 342.39 524.06 585.40 596.10 759.65 804.54 852.28 865.24 902.96 1019.64 1054.06 1070.88 1100.65 1190.11 1205.98 1206.63 1257.10 1285.02 1291.68 1310.00 1376.97 1411.63 1418.15 1472.69 1477.10 1516.70 1537.82 1546.58 1603.32 1699.81 1707.29 1774.49 1823.79 1854.57 1895.04 1931.30 1971.05 2022.83 2057.78 2128.31 2192.69 2209.51 2241.00 2286.68 2657.29 2741.24 4367.10 4391.79 4463.44 4482.54 4566.26 4582.21 4597.26 4606.63 4699.22 4718.10 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192593 Thermal correction to Gibbs Free Energy= 0.145048 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486718 Sum of electronic and thermal Free Energies= -612.534263 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.843 28.090 Vibration 1 0.596 1.976 4.693 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.890 2.531 Vibration 5 0.630 1.865 2.311 Vibration 6 0.649 1.805 1.930 Vibration 7 0.656 1.782 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.191743D-66 -66.717279 -153.622213 Total V=0 0.472127D+17 16.674059 38.393439 Vib (Bot) 0.194737D-80 -80.710552 -185.842913 Vib (Bot) 1 0.388070D+01 0.588910 1.356016 Vib (Bot) 2 0.187738D+01 0.273553 0.629879 Vib (Bot) 3 0.149949D+01 0.175944 0.405126 Vib (Bot) 4 0.125059D+01 0.097115 0.223616 Vib (Bot) 5 0.110511D+01 0.043407 0.099947 Vib (Bot) 6 0.883552D+00 -0.053768 -0.123805 Vib (Bot) 7 0.824718D+00 -0.083694 -0.192713 Vib (Bot) 8 0.501786D+00 -0.299481 -0.689581 Vib (Bot) 9 0.435845D+00 -0.360668 -0.830469 Vib (Bot) 10 0.425649D+00 -0.370948 -0.854140 Vib (Bot) 11 0.303473D+00 -0.517880 -1.192462 Vib (Bot) 12 0.278167D+00 -0.555695 -1.279535 Vib (Bot) 13 0.254053D+00 -0.595076 -1.370213 Vib (Bot) 14 0.247948D+00 -0.605639 -1.394536 Vib (V=0) 0.479498D+03 2.680787 6.172739 Vib (V=0) 1 0.441278D+01 0.644712 1.484505 Vib (V=0) 2 0.244283D+01 0.387892 0.893155 Vib (V=0) 3 0.208066D+01 0.318200 0.732683 Vib (V=0) 4 0.184684D+01 0.266429 0.613476 Vib (V=0) 5 0.171296D+01 0.233747 0.538223 Vib (V=0) 6 0.151522D+01 0.180475 0.415558 Vib (V=0) 7 0.146445D+01 0.165674 0.381479 Vib (V=0) 8 0.120837D+01 0.082200 0.189273 Vib (V=0) 9 0.116330D+01 0.065690 0.151257 Vib (V=0) 10 0.115664D+01 0.063198 0.145520 Vib (V=0) 11 0.108489D+01 0.035386 0.081478 Vib (V=0) 12 0.107217D+01 0.030263 0.069683 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105428D+07 6.022957 13.868370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009682 0.000006526 0.000010560 2 6 -0.000008096 -0.000016352 -0.000018650 3 6 -0.000005090 -0.000000906 0.000001258 4 1 0.000003669 0.000002131 -0.000001524 5 1 -0.000002902 0.000000798 0.000000153 6 6 0.000000988 0.000009696 0.000007853 7 1 -0.000001540 0.000009509 -0.000000759 8 1 -0.000000029 0.000005480 0.000001390 9 1 0.000000415 -0.000001653 -0.000005108 10 1 -0.000003509 -0.000001936 -0.000004064 11 8 0.000001476 -0.000012163 0.000000322 12 6 0.000006612 -0.000005467 0.000002335 13 1 -0.000001485 -0.000003858 -0.000000551 14 6 0.000003141 -0.000001729 0.000001022 15 1 -0.000003146 -0.000004782 0.000000223 16 6 -0.000005476 0.000011376 0.000012880 17 1 0.000005102 0.000003548 0.000000164 18 6 0.000013329 -0.000009340 0.000007759 19 1 0.000001456 0.000001384 0.000002073 20 8 -0.000003214 -0.000005460 0.000012566 21 6 -0.000004283 -0.000015974 -0.000016968 22 6 0.000011755 0.000023864 -0.000017257 23 8 0.000000510 0.000005305 0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023864 RMS 0.000007739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011029 RMS 0.000003702 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01628 0.00112 0.00178 0.00251 0.00295 Eigenvalues --- 0.00700 0.00889 0.00894 0.01195 0.01361 Eigenvalues --- 0.01778 0.01839 0.01839 0.02246 0.02264 Eigenvalues --- 0.03407 0.03765 0.04012 0.04478 0.04953 Eigenvalues --- 0.04958 0.06874 0.07023 0.07623 0.07713 Eigenvalues --- 0.08113 0.08538 0.08934 0.09507 0.10583 Eigenvalues --- 0.10880 0.12025 0.12153 0.12773 0.15542 Eigenvalues --- 0.18109 0.18555 0.21533 0.21757 0.23185 Eigenvalues --- 0.23272 0.24051 0.24770 0.27314 0.28198 Eigenvalues --- 0.29376 0.31330 0.31834 0.32853 0.33148 Eigenvalues --- 0.33572 0.33735 0.34485 0.34894 0.35810 Eigenvalues --- 0.35829 0.36309 0.37730 0.43383 0.43551 Eigenvalues --- 0.46388 0.86271 0.862991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00991 -0.00620 -0.06997 0.41026 0.17746 R6 R7 R8 R9 R10 1 -0.00986 -0.00619 -0.06991 0.40989 0.17712 R11 R12 R13 R14 R15 1 0.00090 0.00036 0.00757 -0.02569 0.03131 R16 R17 R18 R19 R20 1 0.03845 0.00090 0.00035 0.03146 0.03836 R21 R22 R23 R24 R25 1 -0.02579 0.26934 0.26944 0.00074 0.00036 R26 R27 R28 R29 R30 1 0.06483 0.17130 -0.01528 0.00036 0.17133 R31 R32 R33 R34 R35 1 -0.01539 -0.00719 -0.07833 -0.00484 -0.00721 R36 R37 R38 R39 A1 1 -0.00492 -0.00161 -0.00155 0.00073 0.01556 A2 A3 A4 A5 A6 1 0.04141 0.01721 0.01547 0.04133 0.01715 A7 A8 A9 A10 A11 1 -0.00077 -0.00579 0.01436 -0.00107 -0.00282 A12 A13 A14 A15 A16 1 -0.00531 0.01438 -0.00077 -0.00579 -0.00283 A17 A18 A19 A20 A21 1 -0.00532 -0.00106 -0.00104 0.01683 -0.01736 A22 A23 A24 A25 A26 1 0.01685 -0.00104 -0.01737 0.04420 0.03264 A27 A28 A29 A30 A31 1 0.01193 0.04430 0.01200 0.03271 -0.00961 A32 A33 A34 A35 A36 1 -0.00437 0.00113 0.00336 0.00117 0.00334 A37 D1 D2 D3 D4 1 -0.00438 0.06451 0.05969 0.05771 -0.11633 D5 D6 D7 D8 D9 1 -0.12114 -0.12312 0.13000 0.13942 -0.05716 D10 D11 D12 D13 D14 1 -0.04773 -0.05752 -0.06431 -0.05950 0.12313 D15 D16 D17 D18 D19 1 0.11634 0.12114 -0.13940 -0.12996 0.04754 D20 D21 D22 D23 D24 1 0.05699 0.00001 0.00808 0.00186 -0.00806 D25 D26 D27 D28 D29 1 0.00000 -0.00621 -0.00185 0.00622 0.00000 D30 D31 D32 D33 D34 1 -0.00006 -0.00705 0.00696 -0.00003 0.00008 D35 D36 D37 D38 D39 1 -0.18152 0.18149 -0.00011 0.14744 0.15430 D40 D41 D42 D43 D44 1 -0.02337 -0.01651 0.01665 0.02356 -0.15434 D45 D46 D47 D48 D49 1 -0.14744 0.03993 0.03382 -0.03386 -0.04000 Angle between quadratic step and forces= 72.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045617 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 0.00000 0.00000 -0.00004 -0.00004 2.86205 R2 2.05499 0.00001 0.00000 0.00001 0.00001 2.05500 R3 2.62947 -0.00001 0.00000 -0.00009 -0.00009 2.62938 R4 4.32723 0.00000 0.00000 0.00129 0.00129 4.32853 R5 4.81797 0.00000 0.00000 0.00036 0.00036 4.81833 R6 2.86204 -0.00001 0.00000 0.00001 0.00001 2.86205 R7 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R8 2.62938 -0.00001 0.00000 -0.00001 -0.00001 2.62938 R9 4.32962 0.00000 0.00000 -0.00104 -0.00104 4.32857 R10 4.81913 0.00000 0.00000 -0.00077 -0.00077 4.81835 R11 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R12 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R13 2.94491 0.00000 0.00000 0.00001 0.00001 2.94492 R14 5.30913 0.00000 0.00000 -0.00030 -0.00030 5.30883 R15 5.27364 0.00001 0.00000 0.00191 0.00191 5.27555 R16 4.78001 -0.00001 0.00000 0.00026 0.00026 4.78027 R17 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R18 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R19 5.27554 0.00000 0.00000 -0.00007 -0.00007 5.27547 R20 4.77902 0.00001 0.00000 0.00112 0.00112 4.78015 R21 5.30678 0.00000 0.00000 0.00194 0.00194 5.30871 R22 5.05556 -0.00001 0.00000 -0.00125 -0.00125 5.05431 R23 5.05300 0.00000 0.00000 0.00125 0.00125 5.05425 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R26 2.65211 -0.00001 0.00000 0.00002 0.00002 2.65213 R27 5.24967 0.00000 0.00000 -0.00082 -0.00082 5.24885 R28 5.33851 0.00000 0.00000 -0.00113 -0.00113 5.33738 R29 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R30 5.24806 0.00000 0.00000 0.00074 0.00074 5.24880 R31 5.33701 0.00000 0.00000 0.00031 0.00031 5.33732 R32 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R33 2.64169 0.00000 0.00000 -0.00004 -0.00004 2.64165 R34 2.79563 -0.00001 0.00000 0.00008 0.00008 2.79571 R35 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04113 R36 2.79579 0.00000 0.00000 -0.00008 -0.00008 2.79571 R37 2.64609 -0.00001 0.00000 -0.00014 -0.00014 2.64595 R38 2.64581 0.00000 0.00000 0.00014 0.00014 2.64594 R39 2.27171 0.00000 0.00000 0.00001 0.00001 2.27172 A1 2.02647 0.00000 0.00000 0.00005 0.00005 2.02652 A2 2.08257 0.00000 0.00000 0.00012 0.00012 2.08269 A3 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A4 2.02657 -0.00001 0.00000 -0.00005 -0.00005 2.02652 A5 2.08278 0.00000 0.00000 -0.00008 -0.00008 2.08270 A6 2.08818 0.00000 0.00000 -0.00001 -0.00001 2.08817 A7 1.93409 0.00000 0.00000 -0.00001 -0.00001 1.93408 A8 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A9 1.96959 0.00000 0.00000 -0.00002 -0.00002 1.96957 A10 1.83990 0.00000 0.00000 -0.00003 -0.00003 1.83987 A11 1.94921 0.00000 0.00000 0.00004 0.00004 1.94925 A12 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A13 1.96956 0.00000 0.00000 0.00000 0.00000 1.96956 A14 1.93405 0.00000 0.00000 0.00002 0.00002 1.93408 A15 1.85776 0.00000 0.00000 -0.00003 -0.00003 1.85774 A16 1.94928 0.00000 0.00000 -0.00003 -0.00003 1.94925 A17 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A18 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A19 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A20 2.06957 0.00000 0.00000 -0.00003 -0.00003 2.06954 A21 2.08826 0.00000 0.00000 -0.00001 -0.00001 2.08825 A22 2.06952 0.00000 0.00000 0.00002 0.00002 2.06954 A23 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A24 2.08826 0.00000 0.00000 -0.00001 -0.00001 2.08825 A25 2.20585 0.00001 0.00000 -0.00002 -0.00002 2.20583 A26 2.08135 0.00000 0.00000 -0.00006 -0.00006 2.08129 A27 1.87258 -0.00001 0.00000 -0.00006 -0.00006 1.87252 A28 2.20576 -0.00001 0.00000 0.00007 0.00007 2.20583 A29 1.87245 0.00001 0.00000 0.00007 0.00007 1.87252 A30 2.08119 0.00000 0.00000 0.00010 0.00010 2.08129 A31 1.89918 0.00000 0.00000 0.00000 0.00000 1.89919 A32 1.88591 0.00001 0.00000 0.00003 0.00003 1.88594 A33 2.27675 -0.00001 0.00000 -0.00011 -0.00011 2.27664 A34 2.12033 0.00000 0.00000 0.00008 0.00008 2.12041 A35 2.27653 0.00001 0.00000 0.00011 0.00011 2.27664 A36 2.12047 0.00000 0.00000 -0.00006 -0.00006 2.12041 A37 1.88597 -0.00001 0.00000 -0.00004 -0.00004 1.88594 D1 -0.78727 0.00000 0.00000 0.00012 0.00012 -0.78714 D2 1.20458 0.00000 0.00000 0.00010 0.00010 1.20468 D3 -2.98800 0.00000 0.00000 0.00009 0.00009 -2.98791 D4 2.78904 0.00000 0.00000 -0.00033 -0.00033 2.78871 D5 -1.50230 0.00000 0.00000 -0.00035 -0.00035 -1.50265 D6 0.58830 0.00000 0.00000 -0.00036 -0.00036 0.58795 D7 -0.62144 0.00000 0.00000 0.00024 0.00024 -0.62120 D8 2.77257 0.00000 0.00000 0.00025 0.00025 2.77282 D9 2.97033 0.00000 0.00000 -0.00024 -0.00024 2.97009 D10 0.08115 0.00000 0.00000 -0.00023 -0.00023 0.08092 D11 2.98797 0.00000 0.00000 -0.00002 -0.00002 2.98795 D12 0.78720 0.00000 0.00000 -0.00001 -0.00001 0.78719 D13 -1.20461 0.00000 0.00000 -0.00003 -0.00003 -1.20464 D14 -0.58755 0.00000 0.00000 -0.00034 -0.00034 -0.58789 D15 -2.78833 0.00000 0.00000 -0.00032 -0.00032 -2.78865 D16 1.50305 0.00000 0.00000 -0.00034 -0.00034 1.50271 D17 -2.77288 0.00000 0.00000 0.00006 0.00006 -2.77282 D18 0.62098 0.00000 0.00000 0.00021 0.00021 0.62120 D19 -0.08063 0.00000 0.00000 -0.00028 -0.00028 -0.08091 D20 -2.96996 0.00000 0.00000 -0.00012 -0.00012 -2.97008 D21 -0.00044 0.00000 0.00000 0.00040 0.00040 -0.00004 D22 2.19214 0.00000 0.00000 0.00041 0.00041 2.19255 D23 -2.06293 0.00000 0.00000 0.00042 0.00042 -2.06250 D24 -2.19304 0.00000 0.00000 0.00039 0.00039 -2.19264 D25 -0.00046 0.00000 0.00000 0.00040 0.00040 -0.00005 D26 2.02766 0.00000 0.00000 0.00042 0.00042 2.02808 D27 2.06200 0.00000 0.00000 0.00041 0.00041 2.06241 D28 -2.02861 0.00000 0.00000 0.00043 0.00043 -2.02818 D29 -0.00049 0.00000 0.00000 0.00044 0.00044 -0.00005 D30 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D31 2.89072 0.00000 0.00000 -0.00020 -0.00020 2.89052 D32 -2.89052 0.00000 0.00000 -0.00003 -0.00003 -2.89054 D33 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D34 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D35 -2.61581 0.00000 0.00000 -0.00009 -0.00009 -2.61590 D36 2.61578 0.00000 0.00000 0.00011 0.00011 2.61589 D37 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D38 2.73462 0.00000 0.00000 0.00002 0.00002 2.73465 D39 -0.42847 0.00000 0.00000 -0.00005 -0.00005 -0.42852 D40 0.07418 0.00000 0.00000 0.00027 0.00027 0.07445 D41 -3.08891 0.00000 0.00000 0.00020 0.00020 -3.08871 D42 3.08861 -0.00001 0.00000 0.00011 0.00011 3.08872 D43 -0.07482 0.00000 0.00000 0.00037 0.00037 -0.07445 D44 0.42886 0.00000 0.00000 -0.00033 -0.00033 0.42852 D45 -2.73457 0.00000 0.00000 -0.00007 -0.00007 -2.73464 D46 -0.12230 0.00000 0.00000 -0.00004 -0.00004 -0.12233 D47 3.03848 0.00000 0.00000 0.00003 0.00003 3.03851 D48 -3.03855 0.00001 0.00000 0.00004 0.00004 -3.03852 D49 0.12253 0.00000 0.00000 -0.00020 -0.00020 0.12233 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-2.924366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3915 -DE/DX = 0.0 ! ! R4 R(1,18) 2.2899 -DE/DX = 0.0 ! ! R5 R(1,19) 2.5496 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5145 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,12) 1.3914 -DE/DX = 0.0 ! ! R9 R(2,16) 2.2911 -DE/DX = 0.0 ! ! R10 R(2,17) 2.5502 -DE/DX = 0.0 ! ! R11 R(3,4) 1.0935 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0979 -DE/DX = 0.0 ! ! R13 R(3,6) 1.5584 -DE/DX = 0.0 ! ! R14 R(4,11) 2.8095 -DE/DX = 0.0 ! ! R15 R(4,20) 2.7907 -DE/DX = 0.0 ! ! R16 R(4,22) 2.5295 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R19 R(7,20) 2.7917 -DE/DX = 0.0 ! ! R20 R(7,21) 2.5289 -DE/DX = 0.0 ! ! R21 R(7,23) 2.8082 -DE/DX = 0.0 ! ! R22 R(9,16) 2.6753 -DE/DX = 0.0 ! ! R23 R(10,18) 2.6739 -DE/DX = 0.0 ! ! R24 R(11,22) 1.2021 -DE/DX = 0.0 ! ! R25 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R26 R(12,14) 1.4034 -DE/DX = 0.0 ! ! R27 R(12,16) 2.778 -DE/DX = 0.0 ! ! R28 R(12,17) 2.825 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R30 R(14,18) 2.7772 -DE/DX = 0.0 ! ! R31 R(14,19) 2.8242 -DE/DX = 0.0 ! ! R32 R(16,17) 1.0801 -DE/DX = 0.0 ! ! R33 R(16,18) 1.3979 -DE/DX = 0.0 ! ! R34 R(16,21) 1.4794 -DE/DX = 0.0 ! ! R35 R(18,19) 1.0801 -DE/DX = 0.0 ! ! R36 R(18,22) 1.4795 -DE/DX = 0.0 ! ! R37 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R38 R(20,22) 1.4001 -DE/DX = 0.0 ! ! R39 R(21,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(3,1,10) 116.1081 -DE/DX = 0.0 ! ! A2 A(3,1,14) 119.3227 -DE/DX = 0.0 ! ! A3 A(10,1,14) 119.6423 -DE/DX = 0.0 ! ! A4 A(6,2,9) 116.1136 -DE/DX = 0.0 ! ! A5 A(6,2,12) 119.3344 -DE/DX = 0.0 ! ! A6 A(9,2,12) 119.6436 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.8153 -DE/DX = 0.0 ! ! A8 A(1,3,5) 106.4384 -DE/DX = 0.0 ! ! A9 A(1,3,6) 112.849 -DE/DX = 0.0 ! ! A10 A(4,3,5) 105.4186 -DE/DX = 0.0 ! ! A11 A(4,3,6) 111.6816 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.2168 -DE/DX = 0.0 ! ! A13 A(2,6,3) 112.8477 -DE/DX = 0.0 ! ! A14 A(2,6,7) 110.813 -DE/DX = 0.0 ! ! A15 A(2,6,8) 106.4421 -DE/DX = 0.0 ! ! A16 A(3,6,7) 111.6855 -DE/DX = 0.0 ! ! A17 A(3,6,8) 109.2154 -DE/DX = 0.0 ! ! A18 A(7,6,8) 105.4159 -DE/DX = 0.0 ! ! A19 A(2,12,13) 120.1774 -DE/DX = 0.0 ! ! A20 A(2,12,14) 118.5774 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6482 -DE/DX = 0.0 ! ! A22 A(1,14,12) 118.5747 -DE/DX = 0.0 ! ! A23 A(1,14,15) 120.1778 -DE/DX = 0.0 ! ! A24 A(12,14,15) 119.6486 -DE/DX = 0.0 ! ! A25 A(17,16,18) 126.386 -DE/DX = 0.0 ! ! A26 A(17,16,21) 119.2525 -DE/DX = 0.0 ! ! A27 A(18,16,21) 107.2909 -DE/DX = 0.0 ! ! A28 A(16,18,19) 126.381 -DE/DX = 0.0 ! ! A29 A(16,18,22) 107.2836 -DE/DX = 0.0 ! ! A30 A(19,18,22) 119.2435 -DE/DX = 0.0 ! ! A31 A(21,20,22) 108.8152 -DE/DX = 0.0 ! ! A32 A(16,21,20) 108.0547 -DE/DX = 0.0 ! ! A33 A(16,21,23) 130.4482 -DE/DX = 0.0 ! ! A34 A(20,21,23) 121.4859 -DE/DX = 0.0 ! ! A35 A(11,22,18) 130.4358 -DE/DX = 0.0 ! ! A36 A(11,22,20) 121.4942 -DE/DX = 0.0 ! ! A37 A(18,22,20) 108.0584 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -45.1071 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 69.0174 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -171.1998 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 159.8 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -86.0755 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 33.7073 -DE/DX = 0.0 ! ! D7 D(3,1,14,12) -35.6057 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 158.8566 -DE/DX = 0.0 ! ! D9 D(10,1,14,12) 170.1873 -DE/DX = 0.0 ! ! D10 D(10,1,14,15) 4.6496 -DE/DX = 0.0 ! ! D11 D(9,2,6,3) 171.1982 -DE/DX = 0.0 ! ! D12 D(9,2,6,7) 45.1032 -DE/DX = 0.0 ! ! D13 D(9,2,6,8) -69.0191 -DE/DX = 0.0 ! ! D14 D(12,2,6,3) -33.6644 -DE/DX = 0.0 ! ! D15 D(12,2,6,7) -159.7593 -DE/DX = 0.0 ! ! D16 D(12,2,6,8) 86.1184 -DE/DX = 0.0 ! ! D17 D(6,2,12,13) -158.8742 -DE/DX = 0.0 ! ! D18 D(6,2,12,14) 35.5797 -DE/DX = 0.0 ! ! D19 D(9,2,12,13) -4.6199 -DE/DX = 0.0 ! ! D20 D(9,2,12,14) -170.1659 -DE/DX = 0.0 ! ! D21 D(1,3,6,2) -0.0251 -DE/DX = 0.0 ! ! D22 D(1,3,6,7) 125.6004 -DE/DX = 0.0 ! ! D23 D(1,3,6,8) -118.197 -DE/DX = 0.0 ! ! D24 D(4,3,6,2) -125.6517 -DE/DX = 0.0 ! ! D25 D(4,3,6,7) -0.0262 -DE/DX = 0.0 ! ! D26 D(4,3,6,8) 116.1764 -DE/DX = 0.0 ! ! D27 D(5,3,6,2) 118.1439 -DE/DX = 0.0 ! ! D28 D(5,3,6,7) -116.2306 -DE/DX = 0.0 ! ! D29 D(5,3,6,8) -0.028 -DE/DX = 0.0 ! ! D30 D(2,12,14,1) 0.01 -DE/DX = 0.0 ! ! D31 D(2,12,14,15) 165.626 -DE/DX = 0.0 ! ! D32 D(13,12,14,1) -165.6143 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) 0.0017 -DE/DX = 0.0 ! ! D34 D(17,16,18,19) -0.0231 -DE/DX = 0.0 ! ! D35 D(17,16,18,22) -149.8748 -DE/DX = 0.0 ! ! D36 D(21,16,18,19) 149.8732 -DE/DX = 0.0 ! ! D37 D(21,16,18,22) 0.0215 -DE/DX = 0.0 ! ! D38 D(17,16,21,20) 156.6824 -DE/DX = 0.0 ! ! D39 D(17,16,21,23) -24.5497 -DE/DX = 0.0 ! ! D40 D(18,16,21,20) 4.2503 -DE/DX = 0.0 ! ! D41 D(18,16,21,23) -176.9818 -DE/DX = 0.0 ! ! D42 D(16,18,22,11) 176.9644 -DE/DX = 0.0 ! ! D43 D(16,18,22,20) -4.2868 -DE/DX = 0.0 ! ! D44 D(19,18,22,11) 24.5718 -DE/DX = 0.0 ! ! D45 D(19,18,22,20) -156.6794 -DE/DX = 0.0 ! ! D46 D(22,20,21,16) -7.007 -DE/DX = 0.0 ! ! D47 D(22,20,21,23) 174.0924 -DE/DX = 0.0 ! ! D48 D(21,20,22,11) -174.0964 -DE/DX = 0.0 ! ! 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.00000432\\\@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 48 minutes 6.8 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 25 19:55:02 2009.