Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38196/Gau-13711.inp -scrdir=/home/scan-user-1/run/38196/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 13712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5149148.cx1/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 C 5 B6 3 A5 1 D4 0 H 7 B7 5 A6 3 D5 0 C 1 B8 3 A7 5 D6 0 C 7 B9 5 A8 3 D7 0 H 9 B10 1 A9 3 D8 0 H 9 B11 1 A10 3 D9 0 H 10 B12 7 A11 5 D10 0 H 10 B13 7 A12 5 D11 0 O 3 B14 1 A13 9 D12 0 C 15 B15 3 A14 1 D13 0 O 16 B16 15 A15 3 D14 0 C 16 B17 15 A16 3 D15 0 C 17 B18 16 A17 15 D16 0 C 18 B19 16 A18 15 D17 0 H 18 B20 16 A19 15 D18 0 O 19 B21 17 A20 16 D19 0 H 20 B22 18 A21 16 D20 0 Variables: B1 1.10106 B2 1.3422 B3 1.09992 B4 1.44776 B5 1.09991 B6 1.34219 B7 1.10106 B8 1.48184 B9 1.48185 B10 1.12552 B11 1.12552 B12 1.12552 B13 1.12552 B14 4.92805 B15 1.21654 B16 1.40927 B17 1.4975 B18 1.40933 B19 1.34875 B20 1.09049 B21 1.21654 B22 1.09053 A1 121.4034 A2 121.8911 A3 120.68101 A4 117.42821 A5 120.68109 A6 121.40312 A7 123.37885 A8 123.37896 A9 108.02641 A10 108.02641 A11 108.02594 A12 108.02594 A13 69.16652 A14 34.32538 A15 117.05006 A16 134.68162 A17 107.50619 A18 107.97472 A19 121.62081 A20 117.03783 A21 130.36386 D1 0. D2 -180. D3 -180. D4 0. D5 180. D6 0. D7 0. D8 -122.66733 D9 122.66733 D10 -122.66643 D11 122.66643 D12 -25.73002 D13 -57.52004 D14 137.92529 D15 -42.05678 D16 -179.99341 D17 179.99596 D18 -0.01069 D19 -179.99142 D20 179.99278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3422 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4818 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.1413 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0999 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4478 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0999 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3422 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1011 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4818 calculate D2E/DX2 analytically ! ! R11 R(7,21) 1.7669 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5211 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1255 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1255 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1255 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1255 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.4638 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.1769 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.2165 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4093 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.4975 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4093 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.3487 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.0905 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4974 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.2165 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4034 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.2178 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.3788 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8911 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.681 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4279 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.4282 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.6811 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.8907 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.4031 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 123.379 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 115.2179 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 115.9401 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 108.0264 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 108.0264 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.0377 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.0377 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.3552 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.94 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 108.0259 calculate D2E/DX2 analytically ! ! A21 A(7,10,14) 108.0259 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 109.0373 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.0373 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 106.3572 calculate D2E/DX2 analytically ! ! A25 A(10,13,16) 134.4763 calculate D2E/DX2 analytically ! ! A26 A(13,16,15) 76.7818 calculate D2E/DX2 analytically ! ! A27 A(13,16,17) 107.4551 calculate D2E/DX2 analytically ! ! A28 A(13,16,18) 90.2361 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 117.0501 calculate D2E/DX2 analytically ! ! A30 A(15,16,18) 134.6816 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.2683 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 107.5062 calculate D2E/DX2 analytically ! ! A33 A(16,18,20) 107.9747 calculate D2E/DX2 analytically ! ! A34 A(16,18,21) 121.6208 calculate D2E/DX2 analytically ! ! A35 A(20,18,21) 130.4045 calculate D2E/DX2 analytically ! ! A36 A(17,19,20) 108.269 calculate D2E/DX2 analytically ! ! A37 A(17,19,22) 117.0378 calculate D2E/DX2 analytically ! ! A38 A(20,19,22) 134.6932 calculate D2E/DX2 analytically ! ! A39 A(18,20,19) 107.9818 calculate D2E/DX2 analytically ! ! A40 A(18,20,23) 130.3639 calculate D2E/DX2 analytically ! ! A41 A(19,20,23) 121.6543 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 57.3327 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -57.3327 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) -122.6673 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) 122.6673 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(5,7,10,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,13) -122.6664 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) 122.6664 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,13) 57.3336 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) -57.3336 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,13) 122.1322 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,14) -122.1322 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) 122.1332 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -115.7347 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 0.001 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) -122.1332 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) -0.001 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) 115.7347 calculate D2E/DX2 analytically ! ! D34 D(7,10,13,16) 74.4383 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,16) -52.3537 calculate D2E/DX2 analytically ! ! D36 D(14,10,13,16) -169.7981 calculate D2E/DX2 analytically ! ! D37 D(10,13,16,15) -162.4047 calculate D2E/DX2 analytically ! ! D38 D(10,13,16,17) 83.0232 calculate D2E/DX2 analytically ! ! D39 D(10,13,16,18) -26.2394 calculate D2E/DX2 analytically ! ! D40 D(13,16,17,19) -96.2269 calculate D2E/DX2 analytically ! ! D41 D(15,16,17,19) -179.9934 calculate D2E/DX2 analytically ! ! D42 D(18,16,17,19) -0.0068 calculate D2E/DX2 analytically ! ! D43 D(13,16,18,20) 108.509 calculate D2E/DX2 analytically ! ! D44 D(13,16,18,21) -71.4977 calculate D2E/DX2 analytically ! ! D45 D(15,16,18,20) 179.996 calculate D2E/DX2 analytically ! ! D46 D(15,16,18,21) -0.0107 calculate D2E/DX2 analytically ! ! D47 D(17,16,18,20) 0.0128 calculate D2E/DX2 analytically ! ! D48 D(17,16,18,21) -179.9939 calculate D2E/DX2 analytically ! ! D49 D(16,17,19,20) -0.0009 calculate D2E/DX2 analytically ! ! D50 D(16,17,19,22) -179.9914 calculate D2E/DX2 analytically ! ! D51 D(16,18,20,19) -0.013 calculate D2E/DX2 analytically ! ! D52 D(16,18,20,23) 179.9928 calculate D2E/DX2 analytically ! ! D53 D(21,18,20,19) 179.9945 calculate D2E/DX2 analytically ! ! D54 D(21,18,20,23) 0.0002 calculate D2E/DX2 analytically ! ! D55 D(17,19,20,18) 0.0091 calculate D2E/DX2 analytically ! ! D56 D(17,19,20,23) -179.9961 calculate D2E/DX2 analytically ! ! D57 D(22,19,20,18) 179.9972 calculate D2E/DX2 analytically ! ! D58 D(22,19,20,23) -0.0079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 136 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 1 0 0.000000 0.000000 1.101062 3 6 0 1.145597 0.000000 -0.699368 4 1 0 2.128183 0.000000 -0.205060 5 6 0 1.127344 0.000000 -2.147011 6 1 0 2.097149 0.000000 -2.665940 7 6 0 -0.035514 0.000000 -2.817270 8 1 0 -0.063268 0.000000 -3.917981 9 6 0 -1.340615 0.000000 -0.631353 10 6 0 -1.359792 0.000000 -2.152318 11 1 0 -1.901848 0.900974 -0.257115 12 1 0 -1.901848 -0.900974 -0.257115 13 1 0 -1.930268 -0.900986 -2.512281 14 1 0 -1.930268 0.900986 -2.512281 15 8 0 -2.512314 -1.999539 -3.327519 16 6 0 -1.868038 -2.056331 -2.297151 17 8 0 -2.582052 -2.303888 -1.107641 18 6 0 -0.416750 -1.920529 -1.953882 19 6 0 -1.649905 -2.328098 -0.050892 20 6 0 -0.287409 -2.081983 -0.621096 21 1 0 0.335706 -1.724604 -2.718467 22 8 0 -2.085838 -2.531476 1.066502 23 1 0 0.601088 -2.055141 0.010661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101062 0.000000 3 C 1.342203 2.133997 0.000000 4 H 2.138040 2.497023 1.099917 0.000000 5 C 2.424987 3.438151 1.447758 2.184686 0.000000 6 H 3.391942 4.311419 2.184686 2.461075 1.099913 7 C 2.817494 3.918494 2.424981 3.391935 1.342194 8 H 3.918492 5.019442 3.438142 4.311408 2.133985 9 C 1.481842 2.190550 2.487142 3.494894 2.896211 10 C 2.545881 3.526120 2.896210 3.994720 2.487141 11 H 2.120115 2.504681 3.208467 4.129845 3.682318 12 H 2.120115 2.504681 3.208467 4.129845 3.682318 13 H 3.293823 4.194516 3.682305 4.754584 3.208456 14 H 3.293823 4.194516 3.682305 4.754584 3.208456 15 O 4.624096 5.470120 4.928047 5.939875 4.317275 16 C 3.604854 4.389296 3.982889 4.957331 3.636393 17 O 3.633422 4.105272 4.401130 5.320608 4.488631 18 C 2.771240 3.632465 2.775458 3.636413 2.471833 19 C 2.853913 3.077211 3.695321 4.440469 4.186510 20 C 2.191579 2.717184 2.528692 3.216026 2.943569 21 H 3.236823 4.204255 2.776138 3.536163 1.981795 22 O 3.449133 3.280287 4.468651 5.077718 5.201882 23 H 2.141267 2.402892 2.241481 2.569467 3.025905 6 7 8 9 10 6 H 0.000000 7 C 2.138025 0.000000 8 H 2.497000 1.101060 0.000000 9 C 3.994717 2.545884 3.526122 0.000000 10 C 3.494888 1.481848 2.190556 1.521086 0.000000 11 H 4.754594 3.293835 4.194528 1.125518 2.167343 12 H 4.754594 3.293835 4.194528 1.125518 2.167343 13 H 4.129827 2.120115 2.504686 2.167339 1.125519 14 H 4.129827 2.120115 2.504686 2.167339 1.125519 15 O 5.067839 3.223825 3.216306 3.555327 2.589896 16 C 4.481876 2.803064 3.180060 2.698436 2.123155 17 O 5.443447 3.836090 4.421559 2.660059 2.809479 18 C 3.242707 2.139909 2.769669 2.508195 2.148752 19 C 5.128248 3.959691 4.784541 2.419222 3.149635 20 C 3.768575 3.036657 3.905681 2.333238 2.798089 21 H 2.465704 1.766869 2.138287 3.184393 2.483847 22 O 6.151168 5.069111 5.945101 3.137904 4.158884 23 H 3.691341 3.553317 4.483213 2.899310 3.570313 11 12 13 14 15 11 H 0.000000 12 H 1.801948 0.000000 13 H 2.886805 2.255345 0.000000 14 H 2.255345 2.886805 1.801972 0.000000 15 O 4.267672 3.317664 1.486677 3.068621 0.000000 16 C 3.592846 2.344726 1.176850 2.965785 1.216542 17 O 3.384850 1.776017 2.089491 3.559361 2.241729 18 C 3.611844 2.474677 1.908406 3.250153 2.506892 19 C 3.245445 1.463792 2.858966 4.069893 3.404113 20 C 3.411294 2.033145 2.769535 3.895340 3.504529 21 H 4.237754 3.426845 2.419814 3.474316 2.925364 22 O 3.683413 2.108163 3.935783 4.961218 4.446601 23 H 3.882655 2.769205 3.755672 4.638069 4.565064 16 17 18 19 20 16 C 0.000000 17 O 1.409268 0.000000 18 C 1.497502 2.356188 0.000000 19 C 2.273130 1.409326 2.303944 0.000000 20 C 2.303955 2.356131 1.348746 1.497365 0.000000 21 H 2.268047 3.382845 1.090489 3.379766 2.216970 22 O 3.404022 2.241634 3.504545 1.216540 2.506866 23 H 3.379731 3.383024 2.216651 2.268318 1.090534 21 22 23 21 H 0.000000 22 O 4.565185 0.000000 23 H 2.761851 2.925964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086275 -1.543122 0.562685 2 1 0 0.807458 -2.592924 0.743004 3 6 0 2.116913 -1.220208 -0.234196 4 1 0 2.723830 -1.986464 -0.738498 5 6 0 2.469893 0.165519 -0.460402 6 1 0 3.323864 0.369164 -1.123027 7 6 0 1.773218 1.153650 0.122458 8 1 0 2.031267 2.211449 -0.041273 9 6 0 0.247308 -0.538725 1.257793 10 6 0 0.618167 0.917188 1.020129 11 1 0 0.290341 -0.753021 2.361884 12 1 0 -0.821564 -0.701108 0.944849 13 1 0 -0.271682 1.457600 0.592442 14 1 0 0.840238 1.405686 2.009496 15 8 0 -1.176774 2.441256 -0.058279 16 6 0 -0.992707 1.267090 -0.317945 17 8 0 -1.978662 0.354428 0.107468 18 6 0 0.085466 0.500230 -1.019359 19 6 0 -1.566690 -0.932246 -0.293719 20 6 0 -0.255288 -0.804684 -1.005095 21 1 0 0.960601 0.997696 -1.438682 22 8 0 -2.299934 -1.860898 -0.011007 23 1 0 0.263283 -1.674519 -1.409736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3391384 1.0022312 0.7062556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 486.6179913568 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.252363468910 A.U. after 16 cycles Convg = 0.3073D-08 -V/T = 1.0053 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.09D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.85D-03 Max=2.87D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.26D-04 Max=5.01D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.43D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.72D-05 Max=2.40D-04 LinEq1: Iter= 5 NonCon= 44 RMS=4.38D-06 Max=5.26D-05 LinEq1: Iter= 6 NonCon= 0 RMS=8.14D-07 Max=8.63D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.67985 -1.49148 -1.46573 -1.38995 -1.24086 Alpha occ. eigenvalues -- -1.22708 -1.18495 -1.00208 -0.89597 -0.88073 Alpha occ. eigenvalues -- -0.84499 -0.82987 -0.72739 -0.68592 -0.66714 Alpha occ. eigenvalues -- -0.65973 -0.63920 -0.60822 -0.58881 -0.58007 Alpha occ. eigenvalues -- -0.57771 -0.56111 -0.54790 -0.54027 -0.49528 Alpha occ. eigenvalues -- -0.47930 -0.46322 -0.45123 -0.44782 -0.43841 Alpha occ. eigenvalues -- -0.43513 -0.41820 -0.38451 -0.33636 Alpha virt. eigenvalues -- -0.03836 -0.01766 0.02828 0.03656 0.04680 Alpha virt. eigenvalues -- 0.05951 0.07163 0.08635 0.11038 0.11210 Alpha virt. eigenvalues -- 0.11421 0.12528 0.13104 0.13239 0.13665 Alpha virt. eigenvalues -- 0.13966 0.14131 0.14723 0.14855 0.15711 Alpha virt. eigenvalues -- 0.16097 0.16325 0.17927 0.18176 0.18453 Alpha virt. eigenvalues -- 0.19420 0.20893 0.21496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138618 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859405 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150453 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861441 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860041 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.117934 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855970 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.166675 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.253663 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888922 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.811134 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878581 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.311776 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.601307 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.275952 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222263 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.657480 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.184338 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.779531 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257541 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.803650 Mulliken atomic charges: 1 1 C -0.138618 2 H 0.140595 3 C -0.150453 4 H 0.138559 5 C -0.172346 6 H 0.139959 7 C -0.117934 8 H 0.144030 9 C -0.166675 10 C -0.253663 11 H 0.109019 12 H 0.111078 13 H 0.188866 14 H 0.121419 15 O -0.311776 16 C 0.398693 17 O -0.275952 18 C -0.222263 19 C 0.342520 20 C -0.184338 21 H 0.220469 22 O -0.257541 23 H 0.196350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001978 3 C -0.011895 5 C -0.032386 7 C 0.026096 9 C 0.053423 10 C 0.056622 15 O -0.311776 16 C 0.398693 17 O -0.275952 18 C -0.001794 19 C 0.342520 20 C 0.012012 22 O -0.257541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.138618 2 H 0.140595 3 C -0.150453 4 H 0.138559 5 C -0.172346 6 H 0.139959 7 C -0.117934 8 H 0.144030 9 C -0.166675 10 C -0.253663 11 H 0.109019 12 H 0.111078 13 H 0.188866 14 H 0.121419 15 O -0.311776 16 C 0.398693 17 O -0.275952 18 C -0.222263 19 C 0.342520 20 C -0.184338 21 H 0.220469 22 O -0.257541 23 H 0.196350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001978 2 H 0.000000 3 C -0.011895 4 H 0.000000 5 C -0.032386 6 H 0.000000 7 C 0.026096 8 H 0.000000 9 C 0.053423 10 C 0.056622 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.311776 16 C 0.398693 17 O -0.275952 18 C -0.001794 19 C 0.342520 20 C 0.012012 21 H 0.000000 22 O -0.257541 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4980 Y= -0.9541 Z= -1.1750 Tot= 4.7458 N-N= 4.866179913568D+02 E-N=-8.733802322369D+02 KE=-4.761807546101D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.554 8.959 113.061 -15.542 1.558 45.377 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002628957 0.030748673 0.014839387 2 1 -0.000242256 0.001718573 0.001769926 3 6 0.019782588 0.022405214 -0.015184234 4 1 0.000535307 0.000488627 0.000324852 5 6 0.029619381 0.034003384 0.018093348 6 1 0.000714058 0.000707653 -0.000339526 7 6 -0.000916495 0.052475562 -0.020246713 8 1 -0.000901517 0.002153746 -0.002987446 9 6 -0.004513993 0.077915335 0.000519350 10 6 0.011533411 0.141829453 0.020363472 11 1 -0.001028015 0.000957530 0.000143217 12 1 -0.018094701 0.078772732 0.018961876 13 1 -0.013022722 0.163001299 -0.001962505 14 1 -0.001256140 0.000903599 0.000033275 15 8 -0.061494752 -0.081083519 -0.087351171 16 6 0.005784706 -0.153201873 0.036114327 17 8 -0.028974718 -0.048288867 -0.016645401 18 6 0.028586516 -0.126453091 0.000415170 19 6 0.012605764 -0.052734324 0.013679947 20 6 0.021957717 -0.069160330 0.011236252 21 1 0.005162761 -0.043669357 -0.008861307 22 8 -0.005032354 -0.013157194 0.014904955 23 1 0.001824411 -0.020332825 0.002178948 ------------------------------------------------------------------- Cartesian Forces: Max 0.163001299 RMS 0.045470500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.243538469 RMS 0.042106584 Search for a saddle point. Step number 1 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00254 0.00827 0.00977 0.01196 0.01252 Eigenvalues --- 0.01518 0.01840 0.02091 0.02263 0.02807 Eigenvalues --- 0.03023 0.03158 0.03533 0.04019 0.04708 Eigenvalues --- 0.05486 0.05830 0.07193 0.08017 0.09119 Eigenvalues --- 0.09555 0.10505 0.11080 0.11364 0.11497 Eigenvalues --- 0.11651 0.11692 0.11993 0.13429 0.14568 Eigenvalues --- 0.16091 0.17275 0.18134 0.20446 0.22089 Eigenvalues --- 0.22779 0.23468 0.25667 0.28676 0.31121 Eigenvalues --- 0.32628 0.33352 0.35193 0.35673 0.36222 Eigenvalues --- 0.36629 0.36801 0.39610 0.40247 0.41433 Eigenvalues --- 0.43304 0.46997 0.48506 0.50044 0.52602 Eigenvalues --- 0.70871 0.72742 0.74972 0.85995 0.97104 Eigenvalues --- 1.21948 1.23511 2.05182 Eigenvectors required to have negative eigenvalues: D37 D35 D36 D34 D44 1 -0.31297 0.29724 0.28580 0.27762 0.26103 D38 D39 D53 D48 D21 1 -0.25908 -0.22638 -0.21005 0.20183 0.16643 RFO step: Lambda0=2.975604129D-03 Lambda=-2.52274622D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.05571870 RMS(Int)= 0.01454906 Iteration 2 RMS(Cart)= 0.01098194 RMS(Int)= 0.00235930 Iteration 3 RMS(Cart)= 0.00043669 RMS(Int)= 0.00235288 Iteration 4 RMS(Cart)= 0.00000678 RMS(Int)= 0.00235288 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00235288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08071 0.00177 0.00000 0.00008 0.00008 2.08079 R2 2.53640 0.01568 0.00000 0.00936 0.00981 2.54621 R3 2.80027 0.03725 0.00000 0.00496 0.00644 2.80672 R4 4.04641 0.06304 0.00000 0.07554 0.07987 4.12628 R5 2.07854 0.00062 0.00000 0.00069 0.00069 2.07923 R6 2.73587 -0.01485 0.00000 -0.02053 -0.02058 2.71529 R7 2.07853 0.00079 0.00000 0.00177 0.00177 2.08031 R8 2.53638 0.02940 0.00000 0.01480 0.01427 2.55065 R9 2.08070 0.00301 0.00000 -0.00173 -0.00173 2.07897 R10 2.80029 0.05873 0.00000 0.02145 0.02014 2.82043 R11 3.33890 0.13759 0.00000 0.15611 0.15151 3.49041 R12 2.87444 0.05845 0.00000 -0.00543 -0.00545 2.86899 R13 2.12692 0.00133 0.00000 -0.00327 -0.00327 2.12365 R14 2.12692 0.06510 0.00000 0.01358 0.01363 2.14055 R15 2.12692 0.15603 0.00000 0.03654 0.03677 2.16369 R16 2.12692 0.00135 0.00000 0.00104 0.00104 2.12796 R17 2.76617 0.15217 0.00000 0.07945 0.07952 2.84569 R18 2.22392 0.24354 0.00000 0.12024 0.12047 2.34440 R19 2.29893 0.10277 0.00000 0.00992 0.00992 2.30885 R20 2.66313 0.00084 0.00000 0.00105 0.00079 2.66392 R21 2.82987 -0.01038 0.00000 0.01120 0.01183 2.84170 R22 2.66324 0.00040 0.00000 0.00241 0.00146 2.66470 R23 2.54876 0.01730 0.00000 0.02019 0.02041 2.56917 R24 2.06073 0.01151 0.00000 -0.04629 -0.04604 2.01469 R25 2.82961 0.01459 0.00000 -0.00290 -0.00323 2.82638 R26 2.29893 0.01769 0.00000 0.00328 0.00328 2.30221 R27 2.06081 -0.01086 0.00000 -0.00839 -0.00936 2.05145 A1 2.11889 -0.00671 0.00000 0.00170 0.00217 2.12106 A2 2.01093 -0.00721 0.00000 0.00228 0.00275 2.01368 A3 2.15337 0.01392 0.00000 -0.00399 -0.00570 2.14767 A4 2.12740 0.00120 0.00000 -0.00440 -0.00404 2.12336 A5 2.10628 -0.00250 0.00000 0.00045 -0.00153 2.10475 A6 2.04950 0.00130 0.00000 0.00394 0.00421 2.05371 A7 2.04951 -0.00070 0.00000 -0.00101 -0.00045 2.04906 A8 2.10628 0.00133 0.00000 0.01709 0.01378 2.12006 A9 2.12739 -0.00062 0.00000 -0.01608 -0.01548 2.11191 A10 2.11888 -0.01160 0.00000 0.00883 0.00933 2.12822 A11 2.15337 0.02491 0.00000 -0.02307 -0.02571 2.12766 A12 2.01093 -0.01331 0.00000 0.01423 0.01448 2.02541 A13 2.02354 0.00400 0.00000 0.00179 -0.00103 2.02251 A14 1.88542 -0.00332 0.00000 0.01263 0.01328 1.89870 A15 1.88542 -0.02752 0.00000 -0.02219 -0.02146 1.86396 A16 1.90307 0.00052 0.00000 0.00721 0.00853 1.91159 A17 1.90307 0.01896 0.00000 -0.01537 -0.01552 1.88754 A18 1.85625 0.00749 0.00000 0.01763 0.01747 1.87372 A19 2.02353 -0.04165 0.00000 0.00772 0.00574 2.02928 A20 1.88541 -0.01640 0.00000 0.03133 0.03512 1.92053 A21 1.88541 0.01441 0.00000 -0.01564 -0.01688 1.86853 A22 1.90306 0.05767 0.00000 -0.02564 -0.03010 1.87296 A23 1.90306 0.01362 0.00000 0.00698 0.00991 1.91297 A24 1.85628 -0.02813 0.00000 -0.00563 -0.00421 1.85207 A25 2.34705 0.06313 0.00000 -0.06145 -0.07136 2.27570 A26 1.34009 0.09901 0.00000 0.06603 0.07422 1.41431 A27 1.87545 -0.00873 0.00000 -0.08708 -0.09185 1.78360 A28 1.57492 -0.08398 0.00000 0.05749 0.05910 1.63401 A29 2.04291 -0.03700 0.00000 0.02610 0.02557 2.06848 A30 2.35064 0.01561 0.00000 -0.03532 -0.03863 2.31201 A31 1.88964 0.02140 0.00000 0.00924 0.00960 1.89923 A32 1.87634 -0.01355 0.00000 -0.00294 -0.00316 1.87318 A33 1.88451 -0.01047 0.00000 -0.01491 -0.01630 1.86821 A34 2.12268 -0.02456 0.00000 0.01874 0.01603 2.13871 A35 2.27599 0.03503 0.00000 -0.00385 -0.00743 2.26856 A36 1.88965 0.00662 0.00000 0.00284 0.00266 1.89231 A37 2.04270 -0.00327 0.00000 -0.00157 -0.00154 2.04116 A38 2.35084 -0.00335 0.00000 -0.00128 -0.00128 2.34956 A39 1.88464 -0.00400 0.00000 0.00577 0.00650 1.89114 A40 2.27528 0.00544 0.00000 -0.00291 -0.00440 2.27088 A41 2.12327 -0.00145 0.00000 -0.00286 -0.00428 2.11899 D1 0.00000 0.00187 0.00000 -0.00977 -0.00981 -0.00981 D2 3.14159 -0.00169 0.00000 -0.06739 -0.06721 3.07438 D3 3.14159 -0.00543 0.00000 -0.05284 -0.05420 3.08740 D4 0.00000 -0.00899 0.00000 -0.11046 -0.11160 -0.11160 D5 3.14159 -0.00274 0.00000 0.05731 0.05779 -3.08380 D6 1.00064 -0.00360 0.00000 0.03665 0.03662 1.03727 D7 -1.00064 0.00330 0.00000 0.02092 0.02059 -0.98005 D8 0.00000 0.00415 0.00000 0.09794 0.09966 0.09966 D9 -2.14095 0.00329 0.00000 0.07729 0.07850 -2.06245 D10 2.14095 0.01019 0.00000 0.06156 0.06246 2.20341 D11 3.14159 0.00137 0.00000 0.05197 0.05223 -3.08936 D12 0.00000 0.00263 0.00000 -0.01589 -0.01753 -0.01753 D13 0.00000 -0.00204 0.00000 -0.00315 -0.00293 -0.00293 D14 3.14159 -0.00078 0.00000 -0.07101 -0.07270 3.06889 D15 3.14159 -0.01066 0.00000 0.08070 0.08297 -3.05862 D16 0.00000 0.00863 0.00000 0.15091 0.15170 0.15170 D17 0.00000 -0.00934 0.00000 0.00975 0.01070 0.01070 D18 3.14159 0.00995 0.00000 0.07996 0.07944 -3.06216 D19 0.00000 -0.01270 0.00000 -0.15202 -0.15138 -0.15138 D20 -2.14093 -0.04645 0.00000 -0.14838 -0.14369 -2.28463 D21 2.14093 -0.01258 0.00000 -0.14976 -0.14770 1.99323 D22 3.14159 0.00549 0.00000 -0.08579 -0.08647 3.05513 D23 1.00066 -0.02825 0.00000 -0.08214 -0.07878 0.92188 D24 -1.00066 0.00561 0.00000 -0.08352 -0.08278 -1.08344 D25 0.00000 0.00618 0.00000 0.02840 0.02813 0.02813 D26 2.13161 0.00045 0.00000 0.05500 0.05459 2.18620 D27 -2.13161 0.00608 0.00000 0.03803 0.03850 -2.09311 D28 2.13163 0.00506 0.00000 0.05207 0.05190 2.18353 D29 -2.01995 -0.00067 0.00000 0.07867 0.07836 -1.94159 D30 0.00002 0.00496 0.00000 0.06170 0.06227 0.06229 D31 -2.13163 0.02469 0.00000 0.06860 0.06878 -2.06285 D32 -0.00002 0.01896 0.00000 0.09520 0.09523 0.09521 D33 2.01995 0.02459 0.00000 0.07823 0.07914 2.09909 D34 1.29919 0.01958 0.00000 -0.24663 -0.24197 1.05722 D35 -0.91374 0.04435 0.00000 -0.26036 -0.25230 -1.16604 D36 -2.96354 0.01418 0.00000 -0.25243 -0.24668 3.07297 D37 -2.83450 0.02743 0.00000 0.27433 0.27194 -2.56256 D38 1.44903 0.04185 0.00000 0.22111 0.22240 1.67143 D39 -0.45796 0.04838 0.00000 0.20208 0.20705 -0.25091 D40 -1.67948 0.09872 0.00000 -0.00168 0.00091 -1.67856 D41 -3.14148 -0.00158 0.00000 -0.04284 -0.04377 3.09793 D42 -0.00012 0.00981 0.00000 0.03351 0.03475 0.03463 D43 1.89384 -0.03920 0.00000 -0.10444 -0.11025 1.78359 D44 -1.24787 0.00079 0.00000 -0.22609 -0.23103 -1.47890 D45 3.14152 0.01119 0.00000 0.06231 0.05850 -3.08317 D46 -0.00019 0.05119 0.00000 -0.05934 -0.06228 -0.06247 D47 0.00022 -0.00306 0.00000 -0.03335 -0.03510 -0.03487 D48 -3.14149 0.03693 0.00000 -0.15500 -0.15587 2.98583 D49 -0.00002 -0.01255 0.00000 -0.02223 -0.02223 -0.02224 D50 -3.14144 -0.00788 0.00000 -0.00496 -0.00609 3.13565 D51 -0.00023 -0.00461 0.00000 0.01900 0.02061 0.02038 D52 3.14147 0.03248 0.00000 -0.05431 -0.05107 3.09040 D53 3.14150 -0.04933 0.00000 0.15503 0.15355 -2.98814 D54 0.00000 -0.01224 0.00000 0.08172 0.08187 0.08187 D55 0.00016 0.01084 0.00000 0.00130 0.00013 0.00029 D56 -3.14152 -0.02235 0.00000 0.06692 0.06435 -3.07718 D57 3.14154 0.00498 0.00000 -0.02033 -0.02008 3.12146 D58 -0.00014 -0.02821 0.00000 0.04529 0.04414 0.04400 Item Value Threshold Converged? Maximum Force 0.243538 0.000450 NO RMS Force 0.042107 0.000300 NO Maximum Displacement 0.281877 0.001800 NO RMS Displacement 0.059015 0.001200 NO Predicted change in Energy=-7.363416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012154 0.005961 0.016388 2 1 0 0.022388 -0.042058 1.116399 3 6 0 1.153527 0.072093 -0.696609 4 1 0 2.139324 0.089897 -0.208236 5 6 0 1.120766 0.051011 -2.132948 6 1 0 2.086196 0.056783 -2.661897 7 6 0 -0.042193 -0.055081 -2.809773 8 1 0 -0.071363 -0.149163 -3.905499 9 6 0 -1.335579 0.047542 -0.606395 10 6 0 -1.364893 0.034995 -2.124263 11 1 0 -1.881491 0.953870 -0.227648 12 1 0 -1.896002 -0.864145 -0.235140 13 1 0 -2.033206 -0.837636 -2.444948 14 1 0 -1.868835 0.969215 -2.500170 15 8 0 -2.477306 -2.055214 -3.382874 16 6 0 -1.871448 -2.061477 -2.321895 17 8 0 -2.587421 -2.339044 -1.139711 18 6 0 -0.411607 -1.931009 -1.985538 19 6 0 -1.659521 -2.343002 -0.077940 20 6 0 -0.297698 -2.083843 -0.639418 21 1 0 0.344975 -1.859472 -2.733262 22 8 0 -2.097865 -2.561277 1.037590 23 1 0 0.586440 -2.100537 -0.009729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101106 0.000000 3 C 1.347394 2.139978 0.000000 4 H 2.140644 2.500698 1.100283 0.000000 5 C 2.418822 3.431233 1.436868 2.177956 0.000000 6 H 3.387838 4.306344 2.175423 2.454460 1.100852 7 C 2.827343 3.926725 2.431333 3.398239 1.349748 8 H 3.925842 5.023915 3.441843 4.314400 2.145502 9 C 1.485251 2.195478 2.490861 3.497896 2.892059 10 C 2.545484 3.525958 2.895171 3.994210 2.485726 11 H 2.131660 2.534382 3.195119 4.112637 3.668633 12 H 2.112205 2.486505 3.223216 4.146658 3.679684 13 H 3.309581 4.188270 3.746940 4.824231 3.291591 14 H 3.286189 4.204637 3.632125 4.700160 3.148915 15 O 4.690504 5.526728 4.992434 5.999425 4.352541 16 C 3.645521 4.414356 4.042790 5.018193 3.667649 17 O 3.686923 4.144549 4.472652 5.395324 4.522116 18 C 2.817647 3.657664 2.850158 3.708115 2.509641 19 C 2.884618 3.090244 3.758812 4.513003 4.205276 20 C 2.212096 2.711870 2.599497 3.293955 2.966525 21 H 3.339339 4.269303 2.921071 3.659984 2.147596 22 O 3.476456 3.293652 4.529198 5.151172 5.218807 23 H 2.183534 2.413226 2.348130 2.692370 3.069645 6 7 8 9 10 6 H 0.000000 7 C 2.136450 0.000000 8 H 2.498804 1.100145 0.000000 9 C 3.991706 2.557001 3.538505 0.000000 10 C 3.492784 1.492506 2.209057 1.518203 0.000000 11 H 4.740556 3.326915 4.244977 1.123788 2.169874 12 H 4.753436 3.274130 4.160774 1.132731 2.158545 13 H 4.220962 2.170166 2.540872 2.156502 1.144974 14 H 4.062137 2.116992 2.540989 2.172608 1.126068 15 O 5.079949 3.202928 3.113635 3.665236 2.681517 16 C 4.501730 2.758591 3.066765 2.770931 2.165837 17 O 5.468065 3.805757 4.333095 2.747240 2.846047 18 C 3.263096 2.082051 2.641399 2.582717 2.189332 19 C 5.144530 3.913213 4.688857 2.469595 3.151049 20 C 3.788885 2.981878 3.802828 2.370884 2.798776 21 H 2.590168 1.847046 2.114860 3.314291 2.623649 22 O 6.168209 5.030806 5.861667 3.176430 4.156344 23 H 3.733268 3.524105 4.406540 2.943537 3.583219 11 12 13 14 15 11 H 0.000000 12 H 1.818089 0.000000 13 H 2.854633 2.214222 0.000000 14 H 2.272608 2.914157 1.815152 0.000000 15 O 4.400571 3.415375 1.599820 3.208827 0.000000 16 C 3.671279 2.405983 1.240602 3.035931 1.221793 17 O 3.489052 1.863233 2.065194 3.648533 2.263728 18 C 3.684192 2.530913 2.009006 3.286284 2.497015 19 C 3.307725 1.505872 2.829928 4.108745 3.416750 20 C 3.450457 2.050775 2.797312 3.905385 3.504006 21 H 4.376088 3.500467 2.604423 3.599550 2.902685 22 O 3.742179 2.130926 3.886283 5.003256 4.465488 23 H 3.932884 2.782444 3.793120 4.653391 4.557049 16 17 18 19 20 16 C 0.000000 17 O 1.409688 0.000000 18 C 1.503760 2.369828 0.000000 19 C 2.271454 1.410096 2.316454 0.000000 20 C 2.303892 2.357595 1.359549 1.495654 0.000000 21 H 2.263308 3.371698 1.066126 3.361925 2.201716 22 O 3.403999 2.242698 3.518524 1.218277 2.506173 23 H 3.374738 3.377446 2.220058 2.260040 1.085582 21 22 23 21 H 0.000000 22 O 4.547453 0.000000 23 H 2.744822 2.917988 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180546 -1.528988 0.503604 2 1 0 0.934925 -2.596384 0.616611 3 6 0 2.219742 -1.121182 -0.250874 4 1 0 2.868686 -1.838040 -0.775859 5 6 0 2.472940 0.278926 -0.451311 6 1 0 3.305171 0.552975 -1.117767 7 6 0 1.673919 1.223755 0.087841 8 1 0 1.814584 2.294333 -0.122858 9 6 0 0.325970 -0.593668 1.278748 10 6 0 0.603664 0.884421 1.071192 11 1 0 0.414934 -0.842819 2.370952 12 1 0 -0.745043 -0.797962 0.971705 13 1 0 -0.383053 1.376430 0.762512 14 1 0 0.894545 1.355548 2.051731 15 8 0 -1.295490 2.417572 -0.039304 16 6 0 -1.061701 1.240176 -0.267034 17 8 0 -2.011907 0.276731 0.128066 18 6 0 0.043573 0.551472 -1.018932 19 6 0 -1.536177 -0.980974 -0.296468 20 6 0 -0.240782 -0.778004 -1.016008 21 1 0 0.805696 1.087811 -1.536748 22 8 0 -2.227896 -1.949486 -0.036256 23 1 0 0.281731 -1.606037 -1.484867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3236904 0.9861253 0.6977687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.3472615419 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.179079987892 A.U. after 15 cycles Convg = 0.4629D-08 -V/T = 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003286378 0.025312153 0.009989762 2 1 -0.000226173 0.001736323 0.001287608 3 6 0.012711703 0.015562129 -0.009689866 4 1 0.000318705 0.000624520 0.000345899 5 6 0.022679059 0.024262104 0.008112998 6 1 0.000608809 0.000781255 -0.000346275 7 6 -0.005552829 0.045998592 -0.006389911 8 1 -0.001355878 0.002999117 -0.002580544 9 6 -0.001600986 0.055134051 0.002074969 10 6 0.006117074 0.113634440 0.009136272 11 1 -0.000583915 0.000543079 0.000143575 12 1 -0.017622225 0.068659556 0.015224801 13 1 -0.016511458 0.139135454 0.010614764 14 1 -0.001442789 0.000272111 0.000749318 15 8 -0.038233333 -0.066520342 -0.061582000 16 6 0.009407378 -0.122970860 0.007741224 17 8 -0.020644133 -0.035754695 -0.012413333 18 6 0.010303630 -0.109143577 0.017695923 19 6 0.010132739 -0.043238509 0.009979199 20 6 0.019212512 -0.056465287 0.004792263 21 1 0.015034657 -0.033801627 -0.017646774 22 8 -0.003801327 -0.011105145 0.010122813 23 1 0.004335159 -0.015654844 0.002637315 ------------------------------------------------------------------- Cartesian Forces: Max 0.139135454 RMS 0.036652761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.200030988 RMS 0.032097096 Search for a saddle point. Step number 2 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00482 0.00844 0.01015 0.01212 0.01252 Eigenvalues --- 0.01518 0.01842 0.02091 0.02261 0.02805 Eigenvalues --- 0.03023 0.03156 0.03530 0.04017 0.04706 Eigenvalues --- 0.05478 0.05817 0.07174 0.07981 0.09109 Eigenvalues --- 0.09504 0.10478 0.11048 0.11338 0.11423 Eigenvalues --- 0.11622 0.11673 0.11947 0.13403 0.14532 Eigenvalues --- 0.16075 0.17232 0.18050 0.20394 0.22019 Eigenvalues --- 0.22747 0.23412 0.25627 0.28642 0.31110 Eigenvalues --- 0.32622 0.33349 0.35185 0.35671 0.36208 Eigenvalues --- 0.36627 0.36793 0.39569 0.40220 0.41410 Eigenvalues --- 0.43250 0.46964 0.48411 0.49999 0.52561 Eigenvalues --- 0.70707 0.72667 0.74820 0.85859 0.96964 Eigenvalues --- 1.21935 1.23497 2.04595 Eigenvectors required to have negative eigenvalues: D44 D48 D53 D46 D34 1 -0.31423 -0.27351 0.26961 -0.25272 -0.21533 D36 D35 D19 D37 D21 1 -0.20641 -0.19892 -0.18507 0.18171 -0.18056 RFO step: Lambda0=5.460985132D-03 Lambda=-1.84445832D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.05810541 RMS(Int)= 0.00567093 Iteration 2 RMS(Cart)= 0.00778399 RMS(Int)= 0.00178239 Iteration 3 RMS(Cart)= 0.00006301 RMS(Int)= 0.00178182 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00178182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08079 0.00121 0.00000 -0.00001 -0.00001 2.08078 R2 2.54621 0.01186 0.00000 0.01326 0.01373 2.55993 R3 2.80672 0.02492 0.00000 0.00572 0.00674 2.81346 R4 4.12628 0.04990 0.00000 0.09339 0.09602 4.22230 R5 2.07923 0.00045 0.00000 0.00054 0.00054 2.07977 R6 2.71529 -0.00860 0.00000 -0.02250 -0.02251 2.69277 R7 2.08031 0.00070 0.00000 0.00146 0.00146 2.08177 R8 2.55065 0.02205 0.00000 0.01585 0.01536 2.56602 R9 2.07897 0.00235 0.00000 -0.00118 -0.00118 2.07779 R10 2.82043 0.04037 0.00000 0.01461 0.01357 2.83400 R11 3.49041 0.11513 0.00000 0.18474 0.18201 3.67242 R12 2.86899 0.04048 0.00000 -0.00424 -0.00439 2.86460 R13 2.12365 0.00077 0.00000 -0.00370 -0.00370 2.11995 R14 2.14055 0.04897 0.00000 0.00536 0.00498 2.14554 R15 2.16369 0.10955 0.00000 0.00966 0.01007 2.17376 R16 2.12796 0.00062 0.00000 -0.00221 -0.00221 2.12575 R17 2.84569 0.12119 0.00000 0.08073 0.08023 2.92592 R18 2.34440 0.20003 0.00000 0.12689 0.12749 2.47189 R19 2.30885 0.07209 0.00000 0.00178 0.00178 2.31064 R20 2.66392 0.00164 0.00000 -0.00024 -0.00087 2.66305 R21 2.84170 -0.00499 0.00000 0.01345 0.01428 2.85598 R22 2.66470 0.00492 0.00000 -0.00275 -0.00410 2.66059 R23 2.56917 0.01057 0.00000 0.02670 0.02781 2.59698 R24 2.01469 0.01454 0.00000 -0.04577 -0.04519 1.96950 R25 2.82638 0.01096 0.00000 -0.00582 -0.00594 2.82044 R26 2.30221 0.01263 0.00000 0.00232 0.00232 2.30453 R27 2.05145 -0.00578 0.00000 -0.01226 -0.01299 2.03846 A1 2.12106 -0.00441 0.00000 0.00183 0.00259 2.12365 A2 2.01368 -0.00498 0.00000 0.00372 0.00450 2.01819 A3 2.14767 0.00922 0.00000 -0.00758 -0.01052 2.13715 A4 2.12336 0.00042 0.00000 -0.00527 -0.00472 2.11864 A5 2.10475 -0.00119 0.00000 -0.00423 -0.00723 2.09752 A6 2.05371 0.00062 0.00000 0.00617 0.00657 2.06028 A7 2.04906 -0.00002 0.00000 0.00264 0.00350 2.05257 A8 2.12006 -0.00013 0.00000 0.00630 0.00217 2.12223 A9 2.11191 0.00018 0.00000 -0.01337 -0.01250 2.09941 A10 2.12822 -0.00733 0.00000 0.00754 0.00835 2.13656 A11 2.12766 0.01569 0.00000 -0.02389 -0.02701 2.10065 A12 2.02541 -0.00915 0.00000 0.01265 0.01320 2.03861 A13 2.02251 0.00226 0.00000 -0.00455 -0.00806 2.01445 A14 1.89870 -0.00168 0.00000 0.01434 0.01541 1.91411 A15 1.86396 -0.01771 0.00000 -0.02266 -0.02183 1.84213 A16 1.91159 -0.00003 0.00000 0.00655 0.00782 1.91941 A17 1.88754 0.01253 0.00000 -0.01227 -0.01206 1.87548 A18 1.87372 0.00468 0.00000 0.01976 0.01939 1.89311 A19 2.02928 -0.02735 0.00000 0.00114 -0.00160 2.02768 A20 1.92053 -0.01405 0.00000 0.00666 0.00844 1.92897 A21 1.86853 0.01280 0.00000 -0.00645 -0.00676 1.86177 A22 1.87296 0.03851 0.00000 -0.03254 -0.03377 1.83919 A23 1.91297 0.00680 0.00000 0.00886 0.01086 1.92382 A24 1.85207 -0.01692 0.00000 0.02559 0.02621 1.87828 A25 2.27570 0.04373 0.00000 -0.04300 -0.04681 2.22889 A26 1.41431 0.07327 0.00000 0.04189 0.04464 1.45895 A27 1.78360 -0.00643 0.00000 -0.05481 -0.05649 1.72711 A28 1.63401 -0.06350 0.00000 0.02071 0.02052 1.65454 A29 2.06848 -0.02273 0.00000 0.00303 0.00258 2.07106 A30 2.31201 0.00883 0.00000 -0.01168 -0.01248 2.29953 A31 1.89923 0.01306 0.00000 0.00662 0.00751 1.90674 A32 1.87318 -0.01036 0.00000 0.00012 -0.00049 1.87269 A33 1.86821 -0.00371 0.00000 -0.01657 -0.01849 1.84972 A34 2.13871 -0.01850 0.00000 0.02365 0.01576 2.15447 A35 2.26856 0.02629 0.00000 -0.02913 -0.03491 2.23365 A36 1.89231 0.00577 0.00000 0.00332 0.00349 1.89579 A37 2.04116 -0.00338 0.00000 -0.00138 -0.00147 2.03968 A38 2.34956 -0.00248 0.00000 -0.00216 -0.00228 2.34729 A39 1.89114 -0.00495 0.00000 0.00490 0.00538 1.89651 A40 2.27088 0.00491 0.00000 -0.01616 -0.01978 2.25111 A41 2.11899 0.00182 0.00000 0.00342 -0.00026 2.11873 D1 -0.00981 0.00126 0.00000 -0.01917 -0.01931 -0.02912 D2 3.07438 -0.00193 0.00000 -0.08915 -0.08888 2.98550 D3 3.08740 -0.00382 0.00000 -0.07681 -0.07765 3.00975 D4 -0.11160 -0.00701 0.00000 -0.14679 -0.14722 -0.25882 D5 -3.08380 -0.00268 0.00000 0.07157 0.07171 -3.01210 D6 1.03727 -0.00292 0.00000 0.05453 0.05465 1.09192 D7 -0.98005 0.00169 0.00000 0.03615 0.03596 -0.94409 D8 0.09966 0.00213 0.00000 0.12596 0.12678 0.22644 D9 -2.06245 0.00188 0.00000 0.10893 0.10973 -1.95272 D10 2.20341 0.00649 0.00000 0.09055 0.09103 2.29445 D11 -3.08936 0.00201 0.00000 0.07328 0.07336 -3.01600 D12 -0.01753 0.00258 0.00000 0.00091 -0.00017 -0.01771 D13 -0.00293 -0.00106 0.00000 0.00568 0.00573 0.00280 D14 3.06889 -0.00049 0.00000 -0.06668 -0.06780 3.00109 D15 -3.05862 -0.00687 0.00000 0.08914 0.09024 -2.96839 D16 0.15170 0.00798 0.00000 0.15570 0.15570 0.30741 D17 0.01070 -0.00628 0.00000 0.01486 0.01542 0.02612 D18 -3.06216 0.00857 0.00000 0.08142 0.08088 -2.98127 D19 -0.15138 -0.01028 0.00000 -0.16203 -0.16130 -0.31268 D20 -2.28463 -0.03014 0.00000 -0.12470 -0.12189 -2.40652 D21 1.99323 -0.01003 0.00000 -0.15474 -0.15351 1.83973 D22 3.05513 0.00375 0.00000 -0.09908 -0.09933 2.95580 D23 0.92188 -0.01612 0.00000 -0.06175 -0.05992 0.86196 D24 -1.08344 0.00399 0.00000 -0.09179 -0.09154 -1.17498 D25 0.02813 0.00546 0.00000 0.02574 0.02541 0.05355 D26 2.18620 -0.00146 0.00000 0.00926 0.00897 2.19517 D27 -2.09311 0.00275 0.00000 0.02642 0.02689 -2.06622 D28 2.18353 0.00487 0.00000 0.04688 0.04643 2.22996 D29 -1.94159 -0.00205 0.00000 0.03041 0.02999 -1.91160 D30 0.06229 0.00216 0.00000 0.04757 0.04791 0.11020 D31 -2.06285 0.01748 0.00000 0.06713 0.06701 -1.99584 D32 0.09521 0.01056 0.00000 0.05066 0.05057 0.14578 D33 2.09909 0.01477 0.00000 0.06781 0.06848 2.16758 D34 1.05722 0.00479 0.00000 -0.18741 -0.18545 0.87178 D35 -1.16604 0.02178 0.00000 -0.17061 -0.16588 -1.33192 D36 3.07297 0.00370 0.00000 -0.17782 -0.17450 2.89847 D37 -2.56256 0.01041 0.00000 0.15120 0.15077 -2.41179 D38 1.67143 0.02145 0.00000 0.13772 0.13883 1.81026 D39 -0.25091 0.02498 0.00000 0.13367 0.13480 -0.11612 D40 -1.67856 0.07551 0.00000 0.03839 0.03983 -1.63874 D41 3.09793 -0.00139 0.00000 0.01864 0.01835 3.11629 D42 0.03463 0.00739 0.00000 0.04215 0.04266 0.07729 D43 1.78359 -0.03001 0.00000 -0.08619 -0.08907 1.69452 D44 -1.47890 0.00406 0.00000 -0.26100 -0.26507 -1.74397 D45 -3.08317 0.01060 0.00000 -0.00942 -0.00999 -3.09315 D46 -0.06247 0.04467 0.00000 -0.18422 -0.18599 -0.24846 D47 -0.03487 -0.00179 0.00000 -0.03630 -0.03743 -0.07231 D48 2.98583 0.03229 0.00000 -0.21111 -0.21344 2.77239 D49 -0.02224 -0.00983 0.00000 -0.03232 -0.03161 -0.05385 D50 3.13565 -0.00541 0.00000 -0.02071 -0.02126 3.11440 D51 0.02038 -0.00457 0.00000 0.01566 0.01716 0.03754 D52 3.09040 0.02466 0.00000 -0.11257 -0.10862 2.98178 D53 -2.98814 -0.03758 0.00000 0.20298 0.19897 -2.78917 D54 0.08187 -0.00835 0.00000 0.07475 0.07319 0.15507 D55 0.00029 0.00922 0.00000 0.00957 0.00799 0.00828 D56 -3.07718 -0.01715 0.00000 0.12543 0.12339 -2.95379 D57 3.12146 0.00370 0.00000 -0.00493 -0.00492 3.11654 D58 0.04400 -0.02268 0.00000 0.11092 0.11048 0.15448 Item Value Threshold Converged? Maximum Force 0.200031 0.000450 NO RMS Force 0.032097 0.000300 NO Maximum Displacement 0.306748 0.001800 NO RMS Displacement 0.060398 0.001200 NO Predicted change in Energy=-4.460178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014872 -0.007385 0.023718 2 1 0 0.035920 -0.121730 1.118664 3 6 0 1.151010 0.150161 -0.697025 4 1 0 2.136909 0.196758 -0.210119 5 6 0 1.108326 0.104676 -2.120612 6 1 0 2.068419 0.115883 -2.660683 7 6 0 -0.051926 -0.115303 -2.790879 8 1 0 -0.079756 -0.311487 -3.872397 9 6 0 -1.339059 0.090324 -0.587755 10 6 0 -1.371569 0.070855 -2.103164 11 1 0 -1.861033 1.006591 -0.204998 12 1 0 -1.904341 -0.824332 -0.223171 13 1 0 -2.094964 -0.778984 -2.381861 14 1 0 -1.807170 1.031041 -2.495198 15 8 0 -2.468167 -2.063337 -3.411546 16 6 0 -1.868024 -2.066723 -2.346227 17 8 0 -2.578780 -2.382307 -1.171004 18 6 0 -0.399390 -1.927225 -2.017990 19 6 0 -1.660255 -2.348688 -0.104499 20 6 0 -0.301232 -2.069386 -0.654628 21 1 0 0.358582 -2.013776 -2.728057 22 8 0 -2.101999 -2.569987 1.010435 23 1 0 0.582966 -2.167228 -0.044521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101102 0.000000 3 C 1.354658 2.148040 0.000000 4 H 2.144620 2.506243 1.100566 0.000000 5 C 2.409637 3.419682 1.424954 2.171738 0.000000 6 H 3.382049 4.297787 2.167664 2.452854 1.101626 7 C 2.817457 3.910535 2.429352 3.398338 1.357878 8 H 3.909110 4.996006 3.436698 4.310939 2.157192 9 C 1.488816 2.201681 2.493183 3.498041 2.887828 10 C 2.540072 3.521120 2.889104 3.988595 2.480187 11 H 2.144640 2.573640 3.169853 4.079142 3.646933 12 H 2.100413 2.461460 3.241812 4.168273 3.679606 13 H 3.291441 4.150461 3.773371 4.855645 3.333192 14 H 3.277667 4.217328 3.572143 4.633937 3.081977 15 O 4.710992 5.528389 5.036530 6.046808 4.376995 16 C 3.660985 4.406072 4.092556 5.072061 3.691143 17 O 3.714114 4.146015 4.533143 5.460092 4.547702 18 C 2.833014 3.645258 2.909334 3.769949 2.532264 19 C 2.881699 3.054911 3.807695 4.572625 4.212926 20 C 2.193609 2.655485 2.652770 3.358203 2.976996 21 H 3.422865 4.298977 3.071751 3.793273 2.327862 22 O 3.467230 3.252134 4.571290 5.207012 5.221443 23 H 2.234347 2.415847 2.473605 2.833829 3.122131 6 7 8 9 10 6 H 0.000000 7 C 2.136880 0.000000 8 H 2.503108 1.099520 0.000000 9 C 3.988557 2.559834 3.540645 0.000000 10 C 3.485165 1.499689 2.223770 1.515882 0.000000 11 H 4.718510 3.349373 4.284868 1.121831 2.172144 12 H 4.754818 3.244578 4.112052 1.135368 2.149320 13 H 4.267585 2.186727 2.549767 2.132113 1.150303 14 H 3.985610 2.117171 2.585153 2.177709 1.124898 15 O 5.088556 3.165167 2.997644 3.726518 2.732977 16 C 4.512011 2.702586 2.933931 2.832823 2.207892 17 O 5.482386 3.761422 4.222670 2.826835 2.888647 18 C 3.267633 2.000288 2.480243 2.645573 2.223671 19 C 5.148902 3.845955 4.565656 2.507087 3.151537 20 C 3.796696 2.905884 3.673322 2.397062 2.797232 21 H 2.731946 1.943364 2.097485 3.448204 2.780216 22 O 6.171174 4.967722 5.747376 3.195863 4.147537 23 H 3.776700 3.486540 4.305300 3.014270 3.614863 11 12 13 14 15 11 H 0.000000 12 H 1.831526 0.000000 13 H 2.825196 2.167564 0.000000 14 H 2.290963 2.934954 1.836262 0.000000 15 O 4.480515 3.466808 1.687926 3.294204 0.000000 16 C 3.745688 2.460126 1.308069 3.101941 1.222737 17 O 3.596243 1.944361 2.066616 3.741633 2.265834 18 C 3.745747 2.588943 2.079864 3.310727 2.498071 19 C 3.362784 1.548329 2.799879 4.142414 3.416241 20 C 3.478043 2.075157 2.804630 3.907453 3.506599 21 H 4.518311 3.579113 2.768474 3.743743 2.908629 22 O 3.785136 2.146663 3.836068 5.034261 4.465947 23 H 4.008992 2.832311 3.815979 4.684815 4.545004 16 17 18 19 20 16 C 0.000000 17 O 1.409226 0.000000 18 C 1.511319 2.382063 0.000000 19 C 2.268924 1.407924 2.329990 0.000000 20 C 2.305722 2.356224 1.374263 1.492513 0.000000 21 H 2.259728 3.344895 1.042213 3.327299 2.176592 22 O 3.402234 2.240807 3.533182 1.219504 2.503158 23 H 3.363824 3.363311 2.217477 2.251348 1.078708 21 22 23 21 H 0.000000 22 O 4.510005 0.000000 23 H 2.697269 2.912763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239539 -1.501784 0.446959 2 1 0 1.006010 -2.577067 0.487646 3 6 0 2.305054 -1.030918 -0.244463 4 1 0 2.993279 -1.710414 -0.769703 5 6 0 2.471894 0.371221 -0.435936 6 1 0 3.282537 0.702216 -1.104426 7 6 0 1.570924 1.266878 0.043528 8 1 0 1.596760 2.331960 -0.228274 9 6 0 0.389634 -0.625410 1.299135 10 6 0 0.595577 0.864364 1.109242 11 1 0 0.530108 -0.897182 2.378446 12 1 0 -0.681366 -0.861379 1.005297 13 1 0 -0.448573 1.290113 0.881896 14 1 0 0.953030 1.332826 2.067452 15 8 0 -1.391449 2.380919 0.004275 16 6 0 -1.116199 1.214973 -0.240457 17 8 0 -2.038932 0.212645 0.119845 18 6 0 0.017872 0.591003 -1.020604 19 6 0 -1.502251 -1.020129 -0.297879 20 6 0 -0.219041 -0.762674 -1.015294 21 1 0 0.641719 1.130416 -1.657830 22 8 0 -2.153590 -2.019256 -0.043531 23 1 0 0.280257 -1.541100 -1.570599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3191098 0.9770577 0.6946608 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.2153965731 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.133654498564 A.U. after 15 cycles Convg = 0.8178D-08 -V/T = 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008564912 0.016576842 0.007537300 2 1 -0.000128236 0.002461532 0.001158554 3 6 0.011908667 0.009636505 -0.011238743 4 1 0.000194520 0.001010572 0.000319507 5 6 0.024446242 0.016304566 0.007663851 6 1 0.000651456 0.001419610 -0.000323467 7 6 -0.016118074 0.030197713 0.003940246 8 1 -0.001456696 0.005866582 -0.003605278 9 6 0.001021559 0.040887819 0.003963959 10 6 0.001953041 0.095823514 0.003346620 11 1 -0.000242069 0.000359763 0.000290884 12 1 -0.019284970 0.059958010 0.012468214 13 1 -0.016280809 0.116836256 0.012320703 14 1 -0.002582922 -0.000426582 0.001185579 15 8 -0.026799291 -0.053296972 -0.046748641 16 6 0.012131667 -0.102006713 -0.005700534 17 8 -0.014988670 -0.025618562 -0.009932971 18 6 -0.006934979 -0.083940022 0.026106707 19 6 0.010276611 -0.036342809 0.008780546 20 6 0.017931164 -0.043203166 0.004848606 21 1 0.028066458 -0.030363772 -0.028883349 22 8 -0.003129809 -0.009822144 0.007798180 23 1 0.007930055 -0.012318541 0.004703529 ------------------------------------------------------------------- Cartesian Forces: Max 0.116836256 RMS 0.030400104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.168532594 RMS 0.024825938 Search for a saddle point. Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00312 0.00878 0.01061 0.01229 0.01252 Eigenvalues --- 0.01515 0.01836 0.02099 0.02277 0.02808 Eigenvalues --- 0.03067 0.03158 0.03525 0.04015 0.04698 Eigenvalues --- 0.05453 0.05791 0.07137 0.07915 0.09014 Eigenvalues --- 0.09247 0.10435 0.10847 0.11140 0.11272 Eigenvalues --- 0.11518 0.11620 0.11834 0.13337 0.14653 Eigenvalues --- 0.16041 0.17148 0.17753 0.20263 0.21846 Eigenvalues --- 0.22660 0.23264 0.25506 0.28564 0.31070 Eigenvalues --- 0.32605 0.33342 0.35164 0.35666 0.36174 Eigenvalues --- 0.36621 0.36766 0.39438 0.40181 0.41369 Eigenvalues --- 0.43156 0.46853 0.48145 0.49852 0.52458 Eigenvalues --- 0.70196 0.72489 0.74291 0.85502 0.96739 Eigenvalues --- 1.21922 1.23472 2.03235 Eigenvectors required to have negative eigenvalues: D44 D46 D48 D53 D56 1 0.32193 0.30929 0.30715 -0.29018 -0.22762 D52 D58 D4 D19 D16 1 0.22426 -0.21551 0.20244 0.20162 -0.19797 RFO step: Lambda0=6.747700098D-04 Lambda=-1.36322006D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03643125 RMS(Int)= 0.00057569 Iteration 2 RMS(Cart)= 0.00097949 RMS(Int)= 0.00012236 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00012235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08078 0.00089 0.00000 0.00038 0.00038 2.08116 R2 2.55993 0.01402 0.00000 0.01125 0.01123 2.57117 R3 2.81346 0.01558 0.00000 0.00127 0.00125 2.81471 R4 4.22230 0.03697 0.00000 0.07508 0.07498 4.29728 R5 2.07977 0.00036 0.00000 0.00034 0.00034 2.08011 R6 2.69277 -0.00776 0.00000 -0.01241 -0.01242 2.68035 R7 2.08177 0.00074 0.00000 0.00046 0.00046 2.08223 R8 2.56602 0.02321 0.00000 0.01380 0.01380 2.57982 R9 2.07779 0.00254 0.00000 0.00170 0.00170 2.07949 R10 2.83400 0.02478 0.00000 0.00251 0.00254 2.83654 R11 3.67242 0.09101 0.00000 0.15166 0.15177 3.82419 R12 2.86460 0.02887 0.00000 -0.00079 -0.00077 2.86383 R13 2.11995 0.00051 0.00000 -0.00103 -0.00103 2.11892 R14 2.14554 0.03761 0.00000 0.00403 0.00406 2.14959 R15 2.17376 0.07496 0.00000 -0.00988 -0.00991 2.16385 R16 2.12575 0.00022 0.00000 -0.00272 -0.00272 2.12303 R17 2.92592 0.09781 0.00000 0.12726 0.12729 3.05321 R18 2.47189 0.16853 0.00000 0.19544 0.19540 2.66729 R19 2.31064 0.05374 0.00000 -0.00167 -0.00167 2.30897 R20 2.66305 0.00207 0.00000 -0.00147 -0.00148 2.66157 R21 2.85598 0.00241 0.00000 0.00868 0.00872 2.86470 R22 2.66059 0.01093 0.00000 0.00614 0.00608 2.66668 R23 2.59698 0.01170 0.00000 0.01376 0.01380 2.61078 R24 1.96950 0.02325 0.00000 0.01269 0.01266 1.98216 R25 2.82044 0.00993 0.00000 -0.00021 -0.00023 2.82021 R26 2.30453 0.01005 0.00000 0.00164 0.00164 2.30617 R27 2.03846 -0.00003 0.00000 0.00200 0.00203 2.04049 A1 2.12365 -0.00343 0.00000 -0.00128 -0.00126 2.12239 A2 2.01819 -0.00393 0.00000 0.00042 0.00044 2.01862 A3 2.13715 0.00710 0.00000 -0.00156 -0.00195 2.13519 A4 2.11864 0.00021 0.00000 -0.00287 -0.00276 2.11588 A5 2.09752 -0.00076 0.00000 -0.00377 -0.00414 2.09338 A6 2.06028 0.00033 0.00000 0.00459 0.00469 2.06497 A7 2.05257 0.00093 0.00000 0.00557 0.00568 2.05825 A8 2.12223 -0.00242 0.00000 -0.00589 -0.00622 2.11601 A9 2.09941 0.00160 0.00000 -0.00169 -0.00159 2.09782 A10 2.13656 -0.00495 0.00000 -0.00247 -0.00258 2.13398 A11 2.10065 0.01052 0.00000 -0.00448 -0.00503 2.09563 A12 2.03861 -0.00683 0.00000 0.00227 0.00216 2.04078 A13 2.01445 0.00040 0.00000 -0.00461 -0.00486 2.00959 A14 1.91411 0.00044 0.00000 0.00637 0.00646 1.92056 A15 1.84213 -0.01175 0.00000 -0.00423 -0.00419 1.83795 A16 1.91941 -0.00051 0.00000 0.00144 0.00149 1.92090 A17 1.87548 0.00910 0.00000 -0.00050 -0.00043 1.87504 A18 1.89311 0.00230 0.00000 0.00143 0.00141 1.89452 A19 2.02768 -0.01710 0.00000 -0.00424 -0.00468 2.02299 A20 1.92897 -0.01467 0.00000 -0.02432 -0.02440 1.90457 A21 1.86177 0.01261 0.00000 0.01228 0.01249 1.87426 A22 1.83919 0.02496 0.00000 -0.00518 -0.00531 1.83388 A23 1.92382 0.00166 0.00000 0.00198 0.00200 1.92582 A24 1.87828 -0.00777 0.00000 0.02132 0.02135 1.89963 A25 2.22889 0.02479 0.00000 0.02004 0.02015 2.24904 A26 1.45895 0.05384 0.00000 0.04862 0.04860 1.50754 A27 1.72711 -0.00818 0.00000 -0.01807 -0.01806 1.70905 A28 1.65454 -0.04192 0.00000 -0.02447 -0.02456 1.62998 A29 2.07106 -0.01214 0.00000 0.00213 0.00215 2.07321 A30 2.29953 0.00356 0.00000 -0.00156 -0.00156 2.29797 A31 1.90674 0.00751 0.00000 -0.00201 -0.00212 1.90463 A32 1.87269 -0.00760 0.00000 0.00231 0.00235 1.87504 A33 1.84972 0.00041 0.00000 0.00003 0.00006 1.84978 A34 2.15447 -0.01107 0.00000 0.00602 0.00570 2.16017 A35 2.23365 0.01810 0.00000 -0.01472 -0.01485 2.21880 A36 1.89579 0.00588 0.00000 0.00201 0.00201 1.89781 A37 2.03968 -0.00380 0.00000 -0.00354 -0.00356 2.03613 A38 2.34729 -0.00225 0.00000 0.00127 0.00125 2.34854 A39 1.89651 -0.00662 0.00000 -0.00338 -0.00343 1.89309 A40 2.25111 0.00569 0.00000 -0.00277 -0.00299 2.24812 A41 2.11873 0.00454 0.00000 0.00065 0.00046 2.11919 D1 -0.02912 0.00063 0.00000 -0.00278 -0.00283 -0.03195 D2 2.98550 -0.00138 0.00000 -0.02166 -0.02166 2.96384 D3 3.00975 -0.00286 0.00000 -0.03231 -0.03231 2.97744 D4 -0.25882 -0.00487 0.00000 -0.05118 -0.05113 -0.30995 D5 -3.01210 -0.00292 0.00000 0.01311 0.01306 -2.99904 D6 1.09192 -0.00291 0.00000 0.00942 0.00944 1.10136 D7 -0.94409 0.00053 0.00000 0.00691 0.00689 -0.93720 D8 0.22644 0.00039 0.00000 0.04106 0.04098 0.26743 D9 -1.95272 0.00040 0.00000 0.03737 0.03736 -1.91536 D10 2.29445 0.00384 0.00000 0.03486 0.03482 2.32926 D11 -3.01600 0.00119 0.00000 0.01890 0.01889 -2.99711 D12 -0.01771 0.00223 0.00000 0.00283 0.00282 -0.01488 D13 0.00280 -0.00076 0.00000 0.00013 0.00009 0.00289 D14 3.00109 0.00028 0.00000 -0.01594 -0.01597 2.98512 D15 -2.96839 -0.00561 0.00000 0.00968 0.00962 -2.95877 D16 0.30741 0.00640 0.00000 0.05205 0.05191 0.35932 D17 0.02612 -0.00461 0.00000 -0.00624 -0.00623 0.01989 D18 -2.98127 0.00740 0.00000 0.03613 0.03606 -2.94521 D19 -0.31268 -0.00819 0.00000 -0.05756 -0.05750 -0.37018 D20 -2.40652 -0.01751 0.00000 -0.02861 -0.02879 -2.43531 D21 1.83973 -0.00777 0.00000 -0.04822 -0.04825 1.79147 D22 2.95580 0.00313 0.00000 -0.01718 -0.01709 2.93871 D23 0.86196 -0.00619 0.00000 0.01177 0.01162 0.87358 D24 -1.17498 0.00354 0.00000 -0.00784 -0.00784 -1.18282 D25 0.05355 0.00506 0.00000 0.01221 0.01221 0.06575 D26 2.19517 -0.00581 0.00000 -0.02574 -0.02573 2.16944 D27 -2.06622 -0.00056 0.00000 -0.00264 -0.00262 -2.06884 D28 2.22996 0.00554 0.00000 0.01845 0.01841 2.24837 D29 -1.91160 -0.00533 0.00000 -0.01951 -0.01953 -1.93113 D30 0.11020 -0.00008 0.00000 0.00359 0.00357 0.11377 D31 -1.99584 0.01327 0.00000 0.02066 0.02066 -1.97518 D32 0.14578 0.00240 0.00000 -0.01730 -0.01727 0.12851 D33 2.16758 0.00765 0.00000 0.00580 0.00583 2.17341 D34 0.87178 -0.00642 0.00000 -0.04782 -0.04785 0.82393 D35 -1.33192 0.00707 0.00000 -0.02416 -0.02430 -1.35622 D36 2.89847 -0.00368 0.00000 -0.03400 -0.03417 2.86430 D37 -2.41179 -0.00195 0.00000 0.00826 0.00823 -2.40356 D38 1.81026 0.00361 0.00000 -0.00045 -0.00019 1.81007 D39 -0.11612 0.00549 0.00000 0.00916 0.00885 -0.10727 D40 -1.63874 0.05322 0.00000 0.04639 0.04627 -1.59247 D41 3.11629 -0.00251 0.00000 0.00008 0.00000 3.11629 D42 0.07729 0.00646 0.00000 0.01275 0.01273 0.09002 D43 1.69452 -0.02476 0.00000 -0.03842 -0.03821 1.65631 D44 -1.74397 0.00262 0.00000 -0.06889 -0.06884 -1.81281 D45 -3.09315 0.01023 0.00000 0.00498 0.00503 -3.08812 D46 -0.24846 0.03760 0.00000 -0.02549 -0.02559 -0.27405 D47 -0.07231 -0.00154 0.00000 -0.00965 -0.00963 -0.08194 D48 2.77239 0.02583 0.00000 -0.04012 -0.04026 2.73213 D49 -0.05385 -0.00888 0.00000 -0.01112 -0.01116 -0.06500 D50 3.11440 -0.00345 0.00000 -0.00305 -0.00310 3.11130 D51 0.03754 -0.00440 0.00000 0.00270 0.00268 0.04023 D52 2.98178 0.01678 0.00000 -0.02909 -0.02903 2.95275 D53 -2.78917 -0.02656 0.00000 0.03010 0.02985 -2.75932 D54 0.15507 -0.00538 0.00000 -0.00169 -0.00186 0.15321 D55 0.00828 0.00856 0.00000 0.00496 0.00496 0.01323 D56 -2.95379 -0.01099 0.00000 0.03429 0.03429 -2.91949 D57 3.11654 0.00178 0.00000 -0.00524 -0.00526 3.11129 D58 0.15448 -0.01777 0.00000 0.02410 0.02408 0.17856 Item Value Threshold Converged? Maximum Force 0.168533 0.000450 NO RMS Force 0.024826 0.000300 NO Maximum Displacement 0.159373 0.001800 NO RMS Displacement 0.036656 0.001200 NO Predicted change in Energy=-5.739946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006400 -0.003041 0.029859 2 1 0 0.026914 -0.133875 1.123167 3 6 0 1.148390 0.171490 -0.688917 4 1 0 2.131552 0.217492 -0.196052 5 6 0 1.107862 0.120435 -2.105799 6 1 0 2.065916 0.126381 -2.650049 7 6 0 -0.059105 -0.119127 -2.772523 8 1 0 -0.086289 -0.329541 -3.852293 9 6 0 -1.346441 0.134519 -0.577963 10 6 0 -1.376130 0.119386 -2.093072 11 1 0 -1.848476 1.060153 -0.192680 12 1 0 -1.931552 -0.771569 -0.216594 13 1 0 -2.098641 -0.725226 -2.368333 14 1 0 -1.785487 1.089281 -2.485359 15 8 0 -2.480450 -2.141762 -3.424173 16 6 0 -1.874997 -2.118856 -2.363123 17 8 0 -2.572198 -2.422892 -1.177721 18 6 0 -0.399546 -1.971717 -2.047765 19 6 0 -1.646545 -2.358645 -0.114534 20 6 0 -0.290539 -2.086574 -0.675305 21 1 0 0.363520 -2.098112 -2.756264 22 8 0 -2.084425 -2.563916 1.005929 23 1 0 0.599606 -2.195873 -0.073955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101300 0.000000 3 C 1.360603 2.152813 0.000000 4 H 2.148475 2.508645 1.100746 0.000000 5 C 2.406138 3.414578 1.418381 2.168985 0.000000 6 H 3.382346 4.296792 2.165624 2.456565 1.101867 7 C 2.805550 3.896667 2.425678 3.398602 1.365182 8 H 3.896960 4.980593 3.432552 4.311168 2.163034 9 C 1.489479 2.202722 2.497570 3.499882 2.891035 10 C 2.536378 3.518078 2.889216 3.989003 2.484025 11 H 2.149527 2.583456 3.164992 4.068257 3.644588 12 H 2.099293 2.457072 3.255532 4.181803 3.688198 13 H 3.271708 4.130165 3.764007 4.847892 3.326519 14 H 3.275721 4.219286 3.560502 4.619972 3.074767 15 O 4.763285 5.567476 5.099141 6.103885 4.442030 16 C 3.707114 4.439779 4.146024 5.119293 3.738728 17 O 3.736723 4.158013 4.562074 5.482752 4.568663 18 C 2.890847 3.689762 2.972526 3.824649 2.579292 19 C 2.881310 3.046633 3.813549 4.573526 4.206867 20 C 2.219581 2.673633 2.677602 3.377119 2.978712 21 H 3.504189 4.361367 3.168760 3.878485 2.428807 22 O 3.447077 3.221273 4.561363 5.191864 5.203776 23 H 2.274024 2.452124 2.506740 2.861136 3.122819 6 7 8 9 10 6 H 0.000000 7 C 2.142659 0.000000 8 H 2.507039 1.100417 0.000000 9 C 3.992216 2.556885 3.539008 0.000000 10 C 3.486826 1.501032 2.227125 1.515476 0.000000 11 H 4.715194 3.353824 4.292938 1.121285 2.172474 12 H 4.765267 3.234890 4.101060 1.137515 2.150225 13 H 4.260062 2.165740 2.531455 2.123769 1.145059 14 H 3.973361 2.126760 2.601698 2.177726 1.123458 15 O 5.139376 3.221586 3.033058 3.816851 2.846778 16 C 4.544691 2.732031 2.935772 2.922990 2.309009 17 O 5.493510 3.763823 4.208943 2.898715 2.954932 18 C 3.292912 2.018233 2.459918 2.737363 2.308350 19 C 5.136784 3.821035 4.530177 2.553566 3.182511 20 C 3.788095 2.884914 3.636226 2.461231 2.838103 21 H 2.803178 2.023674 2.128721 3.557191 2.895428 22 O 6.150545 4.935140 5.708529 3.214792 4.160000 23 H 3.765526 3.468290 4.269600 3.077637 3.652504 11 12 13 14 15 11 H 0.000000 12 H 1.833761 0.000000 13 H 2.825532 2.158715 0.000000 14 H 2.293729 2.937924 1.845046 0.000000 15 O 4.592842 3.530904 1.807526 3.435693 0.000000 16 C 3.849367 2.534949 1.411470 3.211712 1.221853 17 O 3.691298 2.015207 2.126943 3.829385 2.265833 18 C 3.838355 2.672187 2.131531 3.388514 2.500715 19 C 3.425648 1.615690 2.819940 4.186682 3.419963 20 C 3.544289 2.152342 2.826454 3.949331 3.514973 21 H 4.630284 3.671103 2.845618 3.853711 2.921673 22 O 3.824423 2.174957 3.842737 5.062045 4.467757 23 H 4.075402 2.907876 3.835037 4.721840 4.551223 16 17 18 19 20 16 C 0.000000 17 O 1.408440 0.000000 18 C 1.515934 2.383475 0.000000 19 C 2.272848 1.411144 2.332830 0.000000 20 C 2.315228 2.360402 1.381565 1.492393 0.000000 21 H 2.272873 3.348988 1.048913 3.329711 2.181357 22 O 3.404768 2.241905 3.537592 1.220374 2.504481 23 H 3.371925 3.366033 2.223617 2.252406 1.079780 21 22 23 21 H 0.000000 22 O 4.512594 0.000000 23 H 2.694453 2.916440 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312780 -1.460255 0.413124 2 1 0 1.115736 -2.543689 0.427544 3 6 0 2.358299 -0.934865 -0.281206 4 1 0 3.061575 -1.580481 -0.829134 5 6 0 2.457649 0.469132 -0.456495 6 1 0 3.235255 0.850430 -1.137709 7 6 0 1.510179 1.314098 0.045555 8 1 0 1.475397 2.381618 -0.219227 9 6 0 0.469587 -0.639165 1.326023 10 6 0 0.612009 0.860368 1.159340 11 1 0 0.663817 -0.927812 2.391967 12 1 0 -0.604526 -0.910256 1.067701 13 1 0 -0.450182 1.240394 0.963151 14 1 0 0.993772 1.324309 2.108642 15 8 0 -1.547276 2.329083 0.025979 16 6 0 -1.204986 1.184028 -0.228211 17 8 0 -2.059644 0.124558 0.133435 18 6 0 -0.049145 0.634600 -1.040747 19 6 0 -1.452667 -1.074217 -0.297666 20 6 0 -0.202106 -0.738471 -1.039696 21 1 0 0.515281 1.208239 -1.713486 22 8 0 -2.042182 -2.110718 -0.037954 23 1 0 0.317104 -1.477657 -1.631261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3006073 0.9595440 0.6889480 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.8356418572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.744224459320E-01 A.U. after 15 cycles Convg = 0.8358D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006699935 0.013923761 0.003955089 2 1 0.000028335 0.001989093 0.000722385 3 6 0.007263522 0.006198452 -0.005614342 4 1 0.000033497 0.001030055 0.000343344 5 6 0.016999362 0.009796876 0.001164585 6 1 0.000330688 0.001396036 -0.000265682 7 6 -0.013480552 0.026210329 0.007319808 8 1 -0.001190877 0.006194511 -0.002677337 9 6 0.003040966 0.026094371 0.004238794 10 6 0.002526649 0.064020565 -0.000342221 11 1 0.000244137 0.000280746 0.000510021 12 1 -0.016775782 0.049042302 0.008480373 13 1 -0.014177927 0.086088064 0.005656615 14 1 -0.002269270 -0.000794247 0.000621301 15 8 -0.018549291 -0.035682855 -0.027867089 16 6 0.015313377 -0.074876729 -0.006066807 17 8 -0.008944553 -0.015916017 -0.007403495 18 6 -0.010599538 -0.060679345 0.027180432 19 6 0.009004893 -0.029513614 0.005579489 20 6 0.010332387 -0.032215885 0.000827993 21 1 0.022724477 -0.024737723 -0.024767675 22 8 -0.001994734 -0.007758422 0.004596753 23 1 0.006840169 -0.010090322 0.003807665 ------------------------------------------------------------------- Cartesian Forces: Max 0.086088064 RMS 0.022287549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121900734 RMS 0.017656138 Search for a saddle point. Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00522 0.00893 0.01088 0.01242 0.01266 Eigenvalues --- 0.01497 0.01836 0.02093 0.02275 0.02805 Eigenvalues --- 0.03067 0.03159 0.03485 0.04017 0.04692 Eigenvalues --- 0.05471 0.06023 0.07298 0.07933 0.09019 Eigenvalues --- 0.09212 0.10415 0.10760 0.11088 0.11262 Eigenvalues --- 0.11484 0.11599 0.11897 0.13453 0.15306 Eigenvalues --- 0.16083 0.16886 0.17541 0.19572 0.21239 Eigenvalues --- 0.22394 0.22914 0.25428 0.28492 0.31005 Eigenvalues --- 0.32590 0.33335 0.35114 0.35641 0.35856 Eigenvalues --- 0.36609 0.36754 0.39114 0.39668 0.40872 Eigenvalues --- 0.42696 0.46593 0.47911 0.49767 0.52146 Eigenvalues --- 0.69879 0.71980 0.74062 0.85330 0.95910 Eigenvalues --- 1.21611 1.23178 2.01128 Eigenvectors required to have negative eigenvalues: D44 D53 D48 D46 A25 1 0.31687 -0.28344 0.28007 0.27596 0.20867 D38 D21 D34 D16 D19 1 -0.19044 0.18485 0.18353 -0.18249 0.17465 RFO step: Lambda0=6.369850947D-03 Lambda=-9.45364266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.06387231 RMS(Int)= 0.01449789 Iteration 2 RMS(Cart)= 0.02227283 RMS(Int)= 0.00336957 Iteration 3 RMS(Cart)= 0.00041950 RMS(Int)= 0.00334917 Iteration 4 RMS(Cart)= 0.00001665 RMS(Int)= 0.00334917 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00334917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08116 0.00048 0.00000 -0.00015 -0.00015 2.08101 R2 2.57117 0.00885 0.00000 -0.02329 -0.02311 2.54805 R3 2.81471 0.01007 0.00000 -0.01060 -0.00920 2.80550 R4 4.29728 0.02739 0.00000 0.02742 0.03239 4.32967 R5 2.08011 0.00023 0.00000 0.00027 0.00027 2.08038 R6 2.68035 -0.00388 0.00000 0.03160 0.03127 2.71163 R7 2.08223 0.00043 0.00000 0.00063 0.00063 2.08285 R8 2.57982 0.01431 0.00000 -0.02874 -0.02926 2.55056 R9 2.07949 0.00147 0.00000 -0.00106 -0.00106 2.07843 R10 2.83654 0.01580 0.00000 -0.01072 -0.01242 2.82412 R11 3.82419 0.06899 0.00000 0.00249 -0.00527 3.81892 R12 2.86383 0.02012 0.00000 -0.00664 -0.00665 2.85719 R13 2.11892 0.00030 0.00000 0.00637 0.00637 2.12529 R14 2.14959 0.02469 0.00000 -0.01317 -0.01328 2.13631 R15 2.16385 0.04979 0.00000 -0.05838 -0.05614 2.10771 R16 2.12303 -0.00008 0.00000 0.00186 0.00186 2.12488 R17 3.05321 0.07366 0.00000 0.03372 0.03358 3.08679 R18 2.66729 0.12190 0.00000 0.06409 0.06710 2.73439 R19 2.30897 0.03406 0.00000 -0.01385 -0.01385 2.29511 R20 2.66157 0.00032 0.00000 0.00361 0.00248 2.66405 R21 2.86470 -0.00038 0.00000 0.00311 0.00521 2.86991 R22 2.66668 0.00554 0.00000 0.00799 0.00517 2.67185 R23 2.61078 0.00712 0.00000 -0.04159 -0.03933 2.57145 R24 1.98216 0.01801 0.00000 0.03694 0.03747 2.01963 R25 2.82021 0.00489 0.00000 0.00741 0.00671 2.82692 R26 2.30617 0.00624 0.00000 -0.00102 -0.00102 2.30516 R27 2.04049 0.00091 0.00000 0.01426 0.01336 2.05384 A1 2.12239 -0.00275 0.00000 0.00551 0.00573 2.12813 A2 2.01862 -0.00297 0.00000 -0.00083 -0.00058 2.01805 A3 2.13519 0.00550 0.00000 0.00402 0.00078 2.13597 A4 2.11588 0.00007 0.00000 0.00531 0.00608 2.12196 A5 2.09338 -0.00060 0.00000 0.01624 0.01337 2.10675 A6 2.06497 0.00040 0.00000 -0.01451 -0.01381 2.05116 A7 2.05825 0.00127 0.00000 -0.01453 -0.01359 2.04465 A8 2.11601 -0.00269 0.00000 0.01541 0.01172 2.12773 A9 2.09782 0.00161 0.00000 0.00717 0.00828 2.10610 A10 2.13398 -0.00401 0.00000 0.01135 0.01035 2.14433 A11 2.09563 0.00834 0.00000 0.01168 0.00822 2.10385 A12 2.04078 -0.00561 0.00000 -0.00577 -0.00708 2.03369 A13 2.00959 -0.00038 0.00000 0.01640 0.01262 2.02221 A14 1.92056 0.00024 0.00000 -0.01860 -0.01746 1.90310 A15 1.83795 -0.00728 0.00000 0.03301 0.03355 1.87150 A16 1.92090 -0.00005 0.00000 -0.01562 -0.01381 1.90709 A17 1.87504 0.00628 0.00000 0.01317 0.01246 1.88751 A18 1.89452 0.00119 0.00000 -0.02820 -0.02842 1.86611 A19 2.02299 -0.01177 0.00000 0.01957 0.01747 2.04047 A20 1.90457 -0.01122 0.00000 -0.03266 -0.02644 1.87813 A21 1.87426 0.00800 0.00000 0.00534 0.00264 1.87690 A22 1.83388 0.01894 0.00000 0.00672 0.00065 1.83453 A23 1.92582 0.00160 0.00000 -0.00686 -0.00314 1.92268 A24 1.89963 -0.00596 0.00000 0.00691 0.00814 1.90777 A25 2.24904 0.01588 0.00000 0.18960 0.18731 2.43635 A26 1.50754 0.03350 0.00000 0.06133 0.06379 1.57134 A27 1.70905 -0.00415 0.00000 0.05640 0.04628 1.75533 A28 1.62998 -0.02721 0.00000 -0.11224 -0.10783 1.52214 A29 2.07321 -0.01048 0.00000 0.02457 0.02149 2.09470 A30 2.29797 0.00632 0.00000 -0.00448 -0.00415 2.29381 A31 1.90463 0.00349 0.00000 -0.02020 -0.01757 1.88705 A32 1.87504 -0.00327 0.00000 0.00607 0.00546 1.88050 A33 1.84978 0.00093 0.00000 0.02554 0.02095 1.87073 A34 2.16017 -0.00731 0.00000 0.02737 0.01441 2.17459 A35 2.21880 0.01220 0.00000 0.03024 0.01593 2.23473 A36 1.89781 0.00271 0.00000 -0.00531 -0.00516 1.89264 A37 2.03613 -0.00233 0.00000 0.00291 0.00285 2.03898 A38 2.34854 -0.00056 0.00000 0.00229 0.00220 2.35074 A39 1.89309 -0.00416 0.00000 -0.00436 -0.00229 1.89080 A40 2.24812 0.00444 0.00000 0.04334 0.03859 2.28671 A41 2.11919 0.00271 0.00000 -0.01067 -0.01677 2.10243 D1 -0.03195 0.00025 0.00000 0.00486 0.00504 -0.02691 D2 2.96384 -0.00077 0.00000 0.06072 0.06118 3.02502 D3 2.97744 -0.00211 0.00000 0.08684 0.08601 3.06345 D4 -0.30995 -0.00313 0.00000 0.14269 0.14215 -0.16780 D5 -2.99904 -0.00229 0.00000 -0.05771 -0.05712 -3.05616 D6 1.10136 -0.00213 0.00000 -0.03392 -0.03380 1.06756 D7 -0.93720 0.00033 0.00000 -0.00979 -0.00982 -0.94703 D8 0.26743 -0.00003 0.00000 -0.13557 -0.13377 0.13365 D9 -1.91536 0.00013 0.00000 -0.11178 -0.11045 -2.02581 D10 2.32926 0.00260 0.00000 -0.08765 -0.08648 2.24279 D11 -2.99711 0.00026 0.00000 -0.04840 -0.04745 -3.04456 D12 -0.01488 0.00173 0.00000 0.00952 0.00849 -0.00639 D13 0.00289 -0.00075 0.00000 0.00739 0.00802 0.01091 D14 2.98512 0.00071 0.00000 0.06531 0.06395 3.04908 D15 -2.95877 -0.00520 0.00000 -0.03948 -0.03639 -2.99516 D16 0.35932 0.00412 0.00000 -0.15699 -0.15593 0.20340 D17 0.01989 -0.00374 0.00000 0.01781 0.01954 0.03943 D18 -2.94521 0.00558 0.00000 -0.09970 -0.10000 -3.04521 D19 -0.37018 -0.00531 0.00000 0.14922 0.14962 -0.22056 D20 -2.43531 -0.01376 0.00000 0.15184 0.15715 -2.27816 D21 1.79147 -0.00512 0.00000 0.15820 0.16014 1.95161 D22 2.93871 0.00346 0.00000 0.03625 0.03579 2.97451 D23 0.87358 -0.00499 0.00000 0.03887 0.04332 0.91690 D24 -1.18282 0.00365 0.00000 0.04523 0.04631 -1.13652 D25 0.06575 0.00323 0.00000 -0.00841 -0.00993 0.05582 D26 2.16944 -0.00430 0.00000 -0.03307 -0.03250 2.13694 D27 -2.06884 0.00000 0.00000 -0.02461 -0.02413 -2.09298 D28 2.24837 0.00322 0.00000 -0.03375 -0.03516 2.21321 D29 -1.93113 -0.00430 0.00000 -0.05841 -0.05773 -1.98886 D30 0.11377 0.00000 0.00000 -0.04994 -0.04936 0.06441 D31 -1.97518 0.00827 0.00000 -0.06849 -0.06950 -2.04468 D32 0.12851 0.00074 0.00000 -0.09315 -0.09207 0.03644 D33 2.17341 0.00505 0.00000 -0.08468 -0.08370 2.08971 D34 0.82393 -0.00073 0.00000 0.15667 0.16342 0.98735 D35 -1.35622 0.00825 0.00000 0.14767 0.15704 -1.19917 D36 2.86430 -0.00077 0.00000 0.14870 0.15636 3.02065 D37 -2.40356 0.00137 0.00000 -0.13836 -0.13460 -2.53816 D38 1.81007 0.00781 0.00000 -0.17098 -0.16987 1.64020 D39 -0.10727 0.00935 0.00000 -0.13784 -0.13607 -0.24334 D40 -1.59247 0.03410 0.00000 0.08596 0.08726 -1.50521 D41 3.11629 -0.00065 0.00000 -0.01903 -0.01780 3.09849 D42 0.09002 0.00401 0.00000 -0.01757 -0.01541 0.07462 D43 1.65631 -0.01423 0.00000 0.03557 0.02654 1.68286 D44 -1.81281 0.00541 0.00000 0.28219 0.27486 -1.53795 D45 -3.08812 0.00665 0.00000 0.01783 0.01633 -3.07179 D46 -0.27405 0.02629 0.00000 0.26446 0.26464 -0.00941 D47 -0.08194 -0.00038 0.00000 0.01850 0.01569 -0.06624 D48 2.73213 0.01926 0.00000 0.26512 0.26400 2.99613 D49 -0.06500 -0.00606 0.00000 0.00858 0.00836 -0.05665 D50 3.11130 -0.00177 0.00000 0.01131 0.01082 3.12212 D51 0.04023 -0.00357 0.00000 -0.01215 -0.00974 0.03048 D52 2.95275 0.01141 0.00000 0.12510 0.13089 3.08364 D53 -2.75932 -0.01912 0.00000 -0.26896 -0.26899 -3.02830 D54 0.15321 -0.00415 0.00000 -0.13171 -0.12836 0.02485 D55 0.01323 0.00620 0.00000 0.00295 0.00139 0.01463 D56 -2.91949 -0.00783 0.00000 -0.13059 -0.13009 -3.04958 D57 3.11129 0.00079 0.00000 -0.00051 -0.00173 3.10955 D58 0.17856 -0.01323 0.00000 -0.13405 -0.13321 0.04535 Item Value Threshold Converged? Maximum Force 0.121901 0.000450 NO RMS Force 0.017656 0.000300 NO Maximum Displacement 0.292746 0.001800 NO RMS Displacement 0.062832 0.001200 NO Predicted change in Energy=-2.601877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009901 0.050131 0.043871 2 1 0 0.012500 -0.037577 1.141593 3 6 0 1.152033 0.141004 -0.667031 4 1 0 2.137151 0.156394 -0.175848 5 6 0 1.126687 0.110947 -2.101423 6 1 0 2.098387 0.094469 -2.621395 7 6 0 -0.025999 -0.015349 -2.792108 8 1 0 -0.055493 -0.174627 -3.879970 9 6 0 -1.329970 0.125435 -0.591062 10 6 0 -1.344090 0.129949 -2.102947 11 1 0 -1.864658 1.039444 -0.212194 12 1 0 -1.919580 -0.771443 -0.236136 13 1 0 -1.973413 -0.744865 -2.390453 14 1 0 -1.823093 1.073509 -2.483233 15 8 0 -2.541116 -2.235265 -3.403929 16 6 0 -1.933016 -2.190808 -2.353548 17 8 0 -2.604628 -2.437429 -1.138838 18 6 0 -0.448817 -2.067842 -2.056140 19 6 0 -1.649409 -2.376487 -0.098213 20 6 0 -0.300693 -2.154990 -0.706285 21 1 0 0.316111 -2.007050 -2.800047 22 8 0 -2.060904 -2.546923 1.037403 23 1 0 0.591449 -2.162215 -0.085586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101223 0.000000 3 C 1.348372 2.145122 0.000000 4 H 2.141205 2.507472 1.100888 0.000000 5 C 2.419338 3.432291 1.434931 2.175073 0.000000 6 H 3.386352 4.304467 2.171932 2.446638 1.102199 7 C 2.836962 3.933952 2.434781 3.399049 1.349697 8 H 3.930817 5.023893 3.446842 4.317150 2.154607 9 C 1.484609 2.197929 2.483214 3.492032 2.883845 10 C 2.539388 3.520716 2.879689 3.979127 2.470850 11 H 2.135013 2.552731 3.180330 4.098240 3.657792 12 H 2.115723 2.483874 3.233116 4.161920 3.679354 13 H 3.239056 4.113326 3.677412 4.755363 3.229020 14 H 3.285334 4.212277 3.608259 4.674255 3.126261 15 O 4.859841 5.657964 5.174613 6.166581 4.544668 16 C 3.813706 4.542846 4.218912 5.178609 3.837112 17 O 3.797699 4.220072 4.580766 5.489966 4.619902 18 C 3.017661 3.815794 3.061265 3.894863 2.689123 19 C 2.943123 3.125630 3.809120 4.556265 4.231653 20 C 2.349843 2.827752 2.717267 3.401021 3.019651 21 H 3.523298 4.416732 3.140487 3.857862 2.372977 22 O 3.466991 3.256790 4.522501 5.138440 5.203579 23 H 2.291164 2.520959 2.440727 2.788062 3.085019 6 7 8 9 10 6 H 0.000000 7 C 2.134062 0.000000 8 H 2.509107 1.099856 0.000000 9 C 3.984575 2.562179 3.539950 0.000000 10 C 3.481478 1.494462 2.216091 1.511958 0.000000 11 H 4.733176 3.339043 4.266102 1.124653 2.161740 12 H 4.752191 3.269605 4.136247 1.130487 2.151437 13 H 4.163816 2.118004 2.494444 2.099821 1.115351 14 H 4.044207 2.123808 2.575486 2.173091 1.124440 15 O 5.250238 3.410009 3.263613 3.866782 2.952908 16 C 4.641814 2.926033 3.149611 2.972373 2.407394 17 O 5.543178 3.905009 4.374034 2.914289 3.018260 18 C 3.388709 2.221070 2.658068 2.780889 2.373602 19 C 5.149567 3.932875 4.657300 2.569933 3.224035 20 C 3.805692 3.000696 3.748898 2.504600 2.874071 21 H 2.761305 2.020885 2.159190 3.483775 2.794455 22 O 6.137055 5.021439 5.816358 3.213667 4.188229 23 H 3.714002 3.509350 4.332019 3.029967 3.615256 11 12 13 14 15 11 H 0.000000 12 H 1.811877 0.000000 13 H 2.817871 2.155152 0.000000 14 H 2.271675 2.909054 1.826934 0.000000 15 O 4.622606 3.544573 1.889633 3.508735 0.000000 16 C 3.876157 2.549159 1.446977 3.268740 1.214522 17 O 3.673536 2.014862 2.197667 3.839906 2.274982 18 C 3.880717 2.675109 2.046075 3.455304 2.494450 19 C 3.424603 1.633458 2.832231 4.197733 3.426784 20 C 3.590894 2.180834 2.760953 3.987286 3.507595 21 H 4.553445 3.619209 2.646280 3.763829 2.929250 22 O 3.802897 2.189567 3.873662 5.055586 4.478076 23 H 4.037216 2.874401 3.728244 4.695597 4.563957 16 17 18 19 20 16 C 0.000000 17 O 1.409754 0.000000 18 C 1.518690 2.371826 0.000000 19 C 2.280668 1.413880 2.317361 0.000000 20 C 2.319318 2.361142 1.360751 1.495944 0.000000 21 H 2.300370 3.387559 1.068741 3.361496 2.187732 22 O 3.411996 2.245806 3.521129 1.219836 2.508466 23 H 3.393729 3.376387 2.230279 2.251115 1.086848 21 22 23 21 H 0.000000 22 O 4.546172 0.000000 23 H 2.732798 2.905870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393128 -1.447152 0.437484 2 1 0 1.230127 -2.534793 0.493698 3 6 0 2.365366 -0.910287 -0.327132 4 1 0 3.054896 -1.540577 -0.909572 5 6 0 2.465524 0.511414 -0.493742 6 1 0 3.221808 0.882477 -1.204508 7 6 0 1.597597 1.361532 0.094207 8 1 0 1.574807 2.438690 -0.126915 9 6 0 0.516369 -0.620827 1.304976 10 6 0 0.655411 0.876518 1.147992 11 1 0 0.695756 -0.899561 2.379672 12 1 0 -0.552166 -0.902168 1.066058 13 1 0 -0.365459 1.236767 0.879564 14 1 0 0.969157 1.340925 2.122802 15 8 0 -1.681773 2.294228 0.031151 16 6 0 -1.305156 1.166896 -0.218539 17 8 0 -2.083084 0.059661 0.176764 18 6 0 -0.156767 0.656910 -1.071496 19 6 0 -1.438404 -1.108741 -0.290443 20 6 0 -0.236447 -0.701461 -1.082447 21 1 0 0.520268 1.281298 -1.613687 22 8 0 -1.965861 -2.174549 -0.018708 23 1 0 0.356832 -1.446597 -1.605926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2845032 0.9301339 0.6725749 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.9940579515 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.425247270306E-01 A.U. after 15 cycles Convg = 0.2779D-08 -V/T = 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260748 0.017491993 0.003188710 2 1 0.000016590 0.001464657 0.000375647 3 6 0.004557541 0.006844746 0.001129574 4 1 0.000026365 0.000658291 0.000275734 5 6 0.012670899 0.007940362 -0.005767507 6 1 0.000266277 0.000935056 0.000027371 7 6 -0.002018738 0.034567936 0.004664325 8 1 -0.000587083 0.004640120 -0.001328319 9 6 0.003253006 0.030314672 0.006417308 10 6 0.010811304 0.053028691 -0.001157492 11 1 0.000480897 0.000361546 0.000840403 12 1 -0.013539048 0.041416699 0.007776794 13 1 -0.020546985 0.062466348 -0.005114248 14 1 -0.001582368 -0.000817030 0.000116338 15 8 -0.025017943 -0.026113724 -0.027069613 16 6 0.022975993 -0.062576332 0.009336114 17 8 -0.010476493 -0.013658286 -0.008424225 18 6 -0.003121298 -0.060645941 0.024800517 19 6 0.005543556 -0.029290863 0.003701568 20 6 0.005333954 -0.036095518 -0.001653489 21 1 0.009392703 -0.017959047 -0.015780200 22 8 -0.001824396 -0.007144677 0.003507628 23 1 0.003646015 -0.007829701 0.000137062 ------------------------------------------------------------------- Cartesian Forces: Max 0.062576332 RMS 0.019554409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102254335 RMS 0.016992411 Search for a saddle point. Step number 5 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00484 0.00903 0.01066 0.01246 0.01261 Eigenvalues --- 0.01501 0.01841 0.02100 0.02283 0.02814 Eigenvalues --- 0.03077 0.03178 0.03487 0.04020 0.04701 Eigenvalues --- 0.05507 0.06068 0.07352 0.08059 0.09219 Eigenvalues --- 0.09516 0.10464 0.11034 0.11350 0.11528 Eigenvalues --- 0.11605 0.11725 0.12007 0.13600 0.15339 Eigenvalues --- 0.16162 0.16904 0.17914 0.19593 0.21313 Eigenvalues --- 0.22481 0.23097 0.25547 0.28575 0.31042 Eigenvalues --- 0.32608 0.33337 0.35132 0.35641 0.35841 Eigenvalues --- 0.36611 0.36785 0.39077 0.39752 0.40938 Eigenvalues --- 0.42725 0.46660 0.48270 0.49975 0.52242 Eigenvalues --- 0.70495 0.72033 0.74707 0.85752 0.96001 Eigenvalues --- 1.21555 1.23161 2.01332 Eigenvectors required to have negative eigenvalues: D44 D53 D48 D46 D16 1 0.32916 -0.30137 0.29385 0.28125 -0.21482 D19 D52 D21 D34 D56 1 0.21473 0.20180 0.20171 0.19295 -0.18342 RFO step: Lambda0=1.709856910D-02 Lambda=-8.06348878D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.04029171 RMS(Int)= 0.00228386 Iteration 2 RMS(Cart)= 0.00324484 RMS(Int)= 0.00065455 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00065452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08101 0.00026 0.00000 0.00023 0.00023 2.08124 R2 2.54805 0.00442 0.00000 0.01672 0.01673 2.56478 R3 2.80550 0.01319 0.00000 0.00315 0.00322 2.80872 R4 4.32967 0.02758 0.00000 0.05919 0.05955 4.38922 R5 2.08038 0.00016 0.00000 -0.00011 -0.00011 2.08027 R6 2.71163 -0.00014 0.00000 -0.01624 -0.01626 2.69537 R7 2.08285 0.00021 0.00000 -0.00049 -0.00049 2.08237 R8 2.55056 0.00806 0.00000 0.01974 0.01972 2.57028 R9 2.07843 0.00066 0.00000 0.00132 0.00132 2.07974 R10 2.82412 0.02002 0.00000 0.00159 0.00143 2.82556 R11 3.81892 0.06455 0.00000 0.15852 0.15782 3.97674 R12 2.85719 0.02460 0.00000 0.00713 0.00716 2.86435 R13 2.12529 0.00035 0.00000 -0.00245 -0.00245 2.12284 R14 2.13631 0.02625 0.00000 0.00435 0.00472 2.14104 R15 2.10771 0.06188 0.00000 0.01181 0.01170 2.11941 R16 2.12488 -0.00005 0.00000 -0.00345 -0.00345 2.12143 R17 3.08679 0.06891 0.00000 0.13271 0.13325 3.22003 R18 2.73439 0.10225 0.00000 0.17583 0.17563 2.91002 R19 2.29511 0.03689 0.00000 0.00214 0.00214 2.29725 R20 2.66405 -0.00196 0.00000 -0.00282 -0.00321 2.66084 R21 2.86991 -0.00662 0.00000 -0.00694 -0.00666 2.86325 R22 2.67185 -0.00187 0.00000 0.00242 0.00190 2.67375 R23 2.57145 0.00210 0.00000 0.02075 0.02122 2.59266 R24 2.01963 0.01231 0.00000 0.00718 0.00730 2.02693 R25 2.82692 0.00309 0.00000 -0.00453 -0.00451 2.82241 R26 2.30516 0.00488 0.00000 0.00042 0.00042 2.30558 R27 2.05384 -0.00191 0.00000 -0.00070 -0.00078 2.05306 A1 2.12813 -0.00343 0.00000 -0.00506 -0.00510 2.12302 A2 2.01805 -0.00345 0.00000 0.00037 0.00031 2.01836 A3 2.13597 0.00679 0.00000 0.00213 0.00067 2.13664 A4 2.12196 0.00012 0.00000 -0.00598 -0.00561 2.11635 A5 2.10675 -0.00067 0.00000 -0.00572 -0.00680 2.09995 A6 2.05116 0.00049 0.00000 0.00965 0.01001 2.06117 A7 2.04465 0.00121 0.00000 0.01190 0.01224 2.05690 A8 2.12773 -0.00265 0.00000 -0.01141 -0.01253 2.11520 A9 2.10610 0.00160 0.00000 -0.00299 -0.00258 2.10352 A10 2.14433 -0.00576 0.00000 -0.00946 -0.01036 2.13397 A11 2.10385 0.01201 0.00000 0.00274 0.00060 2.10444 A12 2.03369 -0.00662 0.00000 0.00205 0.00098 2.03467 A13 2.02221 -0.00059 0.00000 -0.00688 -0.00799 2.01421 A14 1.90310 -0.00090 0.00000 0.00799 0.00833 1.91144 A15 1.87150 -0.00765 0.00000 -0.00765 -0.00749 1.86401 A16 1.90709 0.00100 0.00000 0.00617 0.00653 1.91363 A17 1.88751 0.00626 0.00000 -0.00390 -0.00373 1.88377 A18 1.86611 0.00205 0.00000 0.00475 0.00476 1.87086 A19 2.04047 -0.01544 0.00000 -0.01071 -0.01162 2.02885 A20 1.87813 -0.00791 0.00000 -0.01305 -0.01201 1.86612 A21 1.87690 0.00511 0.00000 0.00920 0.00905 1.88595 A22 1.83453 0.02429 0.00000 0.00330 0.00244 1.83697 A23 1.92268 0.00424 0.00000 -0.00012 0.00060 1.92328 A24 1.90777 -0.01093 0.00000 0.01239 0.01242 1.92018 A25 2.43635 0.01622 0.00000 -0.06865 -0.06915 2.36720 A26 1.57134 0.02455 0.00000 0.00344 0.00377 1.57510 A27 1.75533 0.00186 0.00000 -0.03667 -0.03815 1.71719 A28 1.52214 -0.02559 0.00000 0.03117 0.03143 1.55358 A29 2.09470 -0.01802 0.00000 -0.01134 -0.01166 2.08304 A30 2.29381 0.01313 0.00000 0.01186 0.01160 2.30541 A31 1.88705 0.00477 0.00000 -0.00069 -0.00011 1.88695 A32 1.88050 -0.00255 0.00000 0.00398 0.00375 1.88425 A33 1.87073 -0.00139 0.00000 0.00092 0.00017 1.87091 A34 2.17459 -0.00972 0.00000 -0.00259 -0.00527 2.16932 A35 2.23473 0.01248 0.00000 -0.00711 -0.00975 2.22497 A36 1.89264 0.00052 0.00000 0.00048 0.00071 1.89336 A37 2.03898 -0.00140 0.00000 -0.00453 -0.00467 2.03431 A38 2.35074 0.00076 0.00000 0.00372 0.00358 2.35432 A39 1.89080 -0.00153 0.00000 -0.00517 -0.00503 1.88576 A40 2.28671 0.00194 0.00000 -0.01376 -0.01515 2.27156 A41 2.10243 0.00079 0.00000 0.01272 0.01102 2.11344 D1 -0.02691 0.00041 0.00000 -0.00020 -0.00027 -0.02718 D2 3.02502 -0.00040 0.00000 -0.02737 -0.02744 2.99759 D3 3.06345 -0.00175 0.00000 -0.06290 -0.06283 3.00062 D4 -0.16780 -0.00256 0.00000 -0.09007 -0.09000 -0.25780 D5 -3.05616 -0.00147 0.00000 0.02513 0.02510 -3.03106 D6 1.06756 -0.00164 0.00000 0.01548 0.01554 1.08310 D7 -0.94703 0.00047 0.00000 0.00990 0.00973 -0.93729 D8 0.13365 0.00059 0.00000 0.08430 0.08432 0.21798 D9 -2.02581 0.00042 0.00000 0.07465 0.07476 -1.95105 D10 2.24279 0.00253 0.00000 0.06907 0.06895 2.31174 D11 -3.04456 -0.00024 0.00000 0.02026 0.02062 -3.02394 D12 -0.00639 0.00163 0.00000 -0.00727 -0.00720 -0.01359 D13 0.01091 -0.00103 0.00000 -0.00658 -0.00645 0.00446 D14 3.04908 0.00083 0.00000 -0.03411 -0.03427 3.01481 D15 -2.99516 -0.00583 0.00000 0.00300 0.00355 -2.99160 D16 0.20340 0.00235 0.00000 0.10404 0.10405 0.30745 D17 0.03943 -0.00393 0.00000 -0.02465 -0.02417 0.01526 D18 -3.04521 0.00424 0.00000 0.07639 0.07634 -2.96887 D19 -0.22056 -0.00263 0.00000 -0.10084 -0.10086 -0.32141 D20 -2.27816 -0.01827 0.00000 -0.08867 -0.08814 -2.36630 D21 1.95161 -0.00399 0.00000 -0.10118 -0.10108 1.85052 D22 2.97451 0.00507 0.00000 -0.00562 -0.00552 2.96899 D23 0.91690 -0.01058 0.00000 0.00655 0.00720 0.92410 D24 -1.13652 0.00370 0.00000 -0.00596 -0.00575 -1.14226 D25 0.05582 0.00100 0.00000 0.00896 0.00880 0.06463 D26 2.13694 -0.00041 0.00000 -0.01154 -0.01136 2.12558 D27 -2.09298 0.00235 0.00000 0.00480 0.00494 -2.08803 D28 2.21321 0.00017 0.00000 0.01956 0.01930 2.23251 D29 -1.98886 -0.00123 0.00000 -0.00094 -0.00086 -1.98972 D30 0.06441 0.00152 0.00000 0.01540 0.01544 0.07985 D31 -2.04468 0.00658 0.00000 0.02637 0.02640 -2.01828 D32 0.03644 0.00517 0.00000 0.00586 0.00623 0.04267 D33 2.08971 0.00793 0.00000 0.02220 0.02254 2.11225 D34 0.98735 0.00997 0.00000 -0.09249 -0.09171 0.89565 D35 -1.19917 0.01861 0.00000 -0.07444 -0.07281 -1.27198 D36 3.02065 0.00588 0.00000 -0.08222 -0.08110 2.93955 D37 -2.53816 0.01027 0.00000 0.05625 0.05635 -2.48181 D38 1.64020 0.02318 0.00000 0.07118 0.07131 1.71151 D39 -0.24334 0.02293 0.00000 0.06659 0.06699 -0.17635 D40 -1.50521 0.02879 0.00000 -0.01519 -0.01480 -1.52001 D41 3.09849 0.00318 0.00000 0.00565 0.00588 3.10436 D42 0.07462 0.00295 0.00000 0.00595 0.00610 0.08071 D43 1.68286 -0.00631 0.00000 -0.03353 -0.03504 1.64782 D44 -1.53795 0.01154 0.00000 -0.14441 -0.14563 -1.68358 D45 -3.07179 0.00273 0.00000 -0.00235 -0.00254 -3.07432 D46 -0.00941 0.02058 0.00000 -0.11323 -0.11312 -0.12253 D47 -0.06624 -0.00003 0.00000 -0.00502 -0.00514 -0.07139 D48 2.99613 0.01782 0.00000 -0.11590 -0.11573 2.88040 D49 -0.05665 -0.00443 0.00000 -0.00457 -0.00465 -0.06130 D50 3.12212 -0.00170 0.00000 0.00285 0.00290 3.12502 D51 0.03048 -0.00286 0.00000 0.00224 0.00229 0.03278 D52 3.08364 0.01342 0.00000 -0.08131 -0.08023 3.00341 D53 -3.02830 -0.02016 0.00000 0.11785 0.11719 -2.91111 D54 0.02485 -0.00387 0.00000 0.03430 0.03467 0.05952 D55 0.01463 0.00471 0.00000 0.00127 0.00127 0.01589 D56 -3.04958 -0.00962 0.00000 0.07584 0.07633 -2.97325 D57 3.10955 0.00121 0.00000 -0.00833 -0.00855 3.10100 D58 0.04535 -0.01312 0.00000 0.06624 0.06651 0.11186 Item Value Threshold Converged? Maximum Force 0.102254 0.000450 NO RMS Force 0.016992 0.000300 NO Maximum Displacement 0.204323 0.001800 NO RMS Displacement 0.040730 0.001200 NO Predicted change in Energy=-2.559384D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006686 0.030994 0.039358 2 1 0 0.018873 -0.081209 1.134907 3 6 0 1.152674 0.164262 -0.675489 4 1 0 2.135301 0.190102 -0.179908 5 6 0 1.119967 0.131521 -2.101066 6 1 0 2.082147 0.129346 -2.638168 7 6 0 -0.047732 -0.048283 -2.774946 8 1 0 -0.078931 -0.214639 -3.862406 9 6 0 -1.338256 0.168024 -0.578283 10 6 0 -1.360555 0.171501 -2.093864 11 1 0 -1.836067 1.097676 -0.191164 12 1 0 -1.953485 -0.714295 -0.222379 13 1 0 -2.024792 -0.685322 -2.381098 14 1 0 -1.792024 1.136084 -2.472907 15 8 0 -2.517497 -2.280071 -3.419992 16 6 0 -1.907646 -2.220735 -2.370052 17 8 0 -2.587140 -2.469880 -1.162228 18 6 0 -0.431348 -2.079702 -2.059603 19 6 0 -1.647403 -2.386625 -0.107778 20 6 0 -0.294676 -2.153590 -0.696450 21 1 0 0.347243 -2.115173 -2.796501 22 8 0 -2.077042 -2.560635 1.020795 23 1 0 0.601044 -2.210942 -0.084298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101347 0.000000 3 C 1.357223 2.150185 0.000000 4 H 2.145786 2.506316 1.100829 0.000000 5 C 2.414729 3.424790 1.426328 2.173749 0.000000 6 H 3.389153 4.305523 2.171923 2.459585 1.101941 7 C 2.815946 3.910559 2.427730 3.399513 1.360134 8 H 3.910425 5.000050 3.437565 4.315950 2.158587 9 C 1.486313 2.199758 2.492829 3.496397 2.891896 10 C 2.537661 3.520176 2.885855 3.985547 2.480855 11 H 2.141656 2.566912 3.168345 4.073768 3.649565 12 H 2.113346 2.476533 3.259662 4.187829 3.700132 13 H 3.240157 4.111424 3.705022 4.787273 3.261159 14 H 3.281472 4.216334 3.584188 4.645063 3.102758 15 O 4.866170 5.658203 5.193959 6.184531 4.559219 16 C 3.813162 4.535833 4.233830 5.191752 3.843423 17 O 3.798172 4.215908 4.600199 5.508349 4.625078 18 C 3.008744 3.794939 3.075755 3.908062 2.701445 19 C 2.933008 3.104139 3.830111 4.577507 4.239410 20 C 2.324788 2.783334 2.732710 3.415333 3.032474 21 H 3.572689 4.438559 3.216090 3.918929 2.475554 22 O 3.467230 3.248605 4.553407 5.172241 5.216761 23 H 2.322677 2.522132 2.509063 2.850982 3.134289 6 7 8 9 10 6 H 0.000000 7 C 2.141646 0.000000 8 H 2.507457 1.100552 0.000000 9 C 3.992966 2.556867 3.538049 0.000000 10 C 3.485720 1.495220 2.217973 1.515749 0.000000 11 H 4.719947 3.344741 4.276414 1.123357 2.168912 12 H 4.778503 3.254392 4.124731 1.132987 2.153754 13 H 4.194844 2.114167 2.490420 2.109424 1.121543 14 H 4.006250 2.129908 2.586474 2.175465 1.122614 15 O 5.251025 3.390678 3.226197 3.931804 3.017836 16 C 4.638234 2.888385 3.097700 3.039870 2.469490 17 O 5.544061 3.861811 4.320670 2.976447 3.057670 18 C 3.395922 2.187588 2.617777 2.840609 2.435675 19 C 5.161640 3.891090 4.612468 2.615946 3.251281 20 C 3.825095 2.968745 3.718784 2.548120 2.914603 21 H 2.841273 2.104402 2.220317 3.601998 2.939244 22 O 6.158154 4.983740 5.774236 3.247835 4.204643 23 H 3.767342 3.512492 4.326857 3.108760 3.682698 11 12 13 14 15 11 H 0.000000 12 H 1.816040 0.000000 13 H 2.830284 2.160091 0.000000 14 H 2.282491 2.918022 1.838513 0.000000 15 O 4.722166 3.604787 1.966032 3.618480 0.000000 16 C 3.970457 2.623731 1.539915 3.360385 1.215653 17 O 3.772868 2.089717 2.233053 3.918299 2.266798 18 C 3.944620 2.748932 2.141662 3.516183 2.498564 19 C 3.490401 1.703968 2.864409 4.245496 3.426248 20 C 3.633447 2.246767 2.826155 4.027383 3.517756 21 H 4.677289 3.725844 2.800640 3.905362 2.936437 22 O 3.861367 2.229287 3.884895 5.094401 4.471387 23 H 4.110704 2.963889 3.807601 4.757606 4.566939 16 17 18 19 20 16 C 0.000000 17 O 1.408056 0.000000 18 C 1.515165 2.367479 0.000000 19 C 2.283228 1.414887 2.320045 0.000000 20 C 2.325322 2.360589 1.371978 1.493556 0.000000 21 H 2.297287 3.377465 1.072605 3.358799 2.196304 22 O 3.412047 2.243664 3.525402 1.220060 2.508276 23 H 3.393861 3.375426 2.232686 2.255422 1.086432 21 22 23 21 H 0.000000 22 O 4.543935 0.000000 23 H 2.725735 2.918161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407833 -1.430809 0.390786 2 1 0 1.251889 -2.520857 0.411814 3 6 0 2.391760 -0.866591 -0.354601 4 1 0 3.085703 -1.483679 -0.945760 5 6 0 2.460923 0.550444 -0.501713 6 1 0 3.204414 0.959347 -1.204773 7 6 0 1.541823 1.365036 0.082805 8 1 0 1.493945 2.443974 -0.128891 9 6 0 0.570274 -0.642921 1.332515 10 6 0 0.678917 0.862736 1.195805 11 1 0 0.807799 -0.944350 2.388286 12 1 0 -0.506695 -0.934295 1.135288 13 1 0 -0.364460 1.215846 0.984764 14 1 0 1.050497 1.313141 2.154619 15 8 0 -1.723486 2.277552 0.040779 16 6 0 -1.323399 1.159359 -0.218807 17 8 0 -2.085803 0.044121 0.178189 18 6 0 -0.176258 0.664703 -1.076192 19 6 0 -1.429298 -1.120447 -0.285155 20 6 0 -0.237036 -0.705908 -1.083515 21 1 0 0.426900 1.294631 -1.700590 22 8 0 -1.952061 -2.187710 -0.009085 23 1 0 0.327580 -1.429067 -1.665395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771674 0.9201810 0.6710189 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6527271032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.152563253375E-01 A.U. after 14 cycles Convg = 0.5057D-08 -V/T = 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002709350 0.018686882 0.000273811 2 1 0.000064905 0.000930563 0.000140294 3 6 -0.001006732 0.003800742 0.006288396 4 1 -0.000007805 0.000377879 0.000095696 5 6 0.004327498 0.003166078 -0.010660511 6 1 0.000093322 0.000518351 0.000239969 7 6 0.002296957 0.036189298 0.006146715 8 1 -0.000701141 0.002977602 -0.000489235 9 6 0.003592117 0.018618056 0.004329365 10 6 0.009261708 0.032648391 -0.000230135 11 1 0.000993320 0.000436284 0.000611506 12 1 -0.012001572 0.034098633 0.005370112 13 1 -0.019205817 0.049754002 -0.004799907 14 1 -0.001538505 -0.000860396 -0.000330631 15 8 -0.017526969 -0.018208106 -0.018808942 16 6 0.022761227 -0.047594306 0.007322745 17 8 -0.007949972 -0.008497228 -0.004677994 18 6 -0.002551353 -0.049425216 0.025584509 19 6 0.004398222 -0.023202082 0.002079295 20 6 0.002692007 -0.030339373 -0.008471137 21 1 0.007357501 -0.013239215 -0.012437554 22 8 -0.001056459 -0.005356724 0.001867032 23 1 0.002998189 -0.005480115 0.000556600 ------------------------------------------------------------------- Cartesian Forces: Max 0.049754002 RMS 0.015587212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076401146 RMS 0.012729080 Search for a saddle point. Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00309 0.00955 0.01116 0.01250 0.01317 Eigenvalues --- 0.01585 0.01853 0.02088 0.02287 0.02798 Eigenvalues --- 0.03077 0.03320 0.03518 0.04019 0.04702 Eigenvalues --- 0.05493 0.06209 0.07350 0.07613 0.09203 Eigenvalues --- 0.09285 0.10438 0.10904 0.11225 0.11384 Eigenvalues --- 0.11545 0.11609 0.11927 0.12840 0.13898 Eigenvalues --- 0.16083 0.16731 0.17675 0.18992 0.21116 Eigenvalues --- 0.22319 0.23013 0.25508 0.28510 0.31010 Eigenvalues --- 0.32590 0.33307 0.35043 0.35575 0.35714 Eigenvalues --- 0.36609 0.36767 0.38363 0.39578 0.40729 Eigenvalues --- 0.42575 0.46703 0.47978 0.49858 0.51869 Eigenvalues --- 0.69817 0.72020 0.74268 0.85545 0.95090 Eigenvalues --- 1.21207 1.23043 1.98681 Eigenvectors required to have negative eigenvalues: D44 D48 D53 D46 D19 1 -0.32605 -0.28830 0.28360 -0.27044 -0.23115 D21 D16 D34 D36 D20 1 -0.21800 0.21510 -0.21287 -0.19601 -0.18655 RFO step: Lambda0=1.998973037D-02 Lambda=-6.67847497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.04449530 RMS(Int)= 0.00304259 Iteration 2 RMS(Cart)= 0.00476794 RMS(Int)= 0.00087308 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00087300 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00087300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08124 0.00005 0.00000 0.00014 0.00014 2.08138 R2 2.56478 -0.00161 0.00000 0.00777 0.00799 2.57277 R3 2.80872 0.00906 0.00000 0.00117 0.00172 2.81045 R4 4.38922 0.02326 0.00000 0.02836 0.02953 4.41876 R5 2.08027 0.00004 0.00000 0.00000 0.00000 2.08027 R6 2.69537 0.00309 0.00000 -0.00674 -0.00679 2.68858 R7 2.08237 -0.00004 0.00000 -0.00069 -0.00069 2.08167 R8 2.57028 0.00012 0.00000 0.00962 0.00935 2.57963 R9 2.07974 0.00005 0.00000 0.00028 0.00028 2.08003 R10 2.82556 0.01449 0.00000 0.00340 0.00272 2.82827 R11 3.97674 0.05103 0.00000 0.16047 0.15897 4.13571 R12 2.86435 0.01647 0.00000 0.00375 0.00375 2.86810 R13 2.12284 0.00013 0.00000 -0.00306 -0.00306 2.11978 R14 2.14104 0.01742 0.00000 0.00537 0.00564 2.14667 R15 2.11941 0.04436 0.00000 0.00927 0.00926 2.12867 R16 2.12143 -0.00004 0.00000 -0.00279 -0.00279 2.11864 R17 3.22003 0.05200 0.00000 0.12399 0.12439 3.34442 R18 2.91002 0.07640 0.00000 0.18589 0.18583 3.09585 R19 2.29725 0.02593 0.00000 0.00196 0.00196 2.29921 R20 2.66084 -0.00068 0.00000 -0.00137 -0.00157 2.65927 R21 2.86325 -0.00697 0.00000 -0.00311 -0.00271 2.86054 R22 2.67375 -0.00319 0.00000 0.00089 0.00033 2.67408 R23 2.59266 -0.00428 0.00000 0.01084 0.01123 2.60390 R24 2.02693 0.00535 0.00000 -0.00458 -0.00415 2.02278 R25 2.82241 0.00162 0.00000 -0.00652 -0.00669 2.81573 R26 2.30558 0.00286 0.00000 0.00017 0.00017 2.30575 R27 2.05306 -0.00232 0.00000 0.00236 0.00208 2.05514 A1 2.12302 -0.00230 0.00000 -0.00375 -0.00369 2.11934 A2 2.01836 -0.00223 0.00000 0.00110 0.00114 2.01950 A3 2.13664 0.00445 0.00000 -0.00250 -0.00391 2.13272 A4 2.11635 -0.00001 0.00000 -0.00377 -0.00337 2.11298 A5 2.09995 -0.00016 0.00000 -0.00573 -0.00694 2.09301 A6 2.06117 0.00013 0.00000 0.00629 0.00663 2.06781 A7 2.05690 0.00062 0.00000 0.00891 0.00944 2.06634 A8 2.11520 -0.00163 0.00000 -0.01295 -0.01477 2.10044 A9 2.10352 0.00118 0.00000 -0.00043 0.00011 2.10363 A10 2.13397 -0.00413 0.00000 -0.00289 -0.00344 2.13053 A11 2.10444 0.00848 0.00000 -0.01001 -0.01237 2.09207 A12 2.03467 -0.00492 0.00000 0.00079 0.00004 2.03471 A13 2.01421 -0.00020 0.00000 -0.01082 -0.01227 2.00195 A14 1.91144 -0.00120 0.00000 0.01213 0.01268 1.92412 A15 1.86401 -0.00445 0.00000 -0.00567 -0.00554 1.85847 A16 1.91363 0.00064 0.00000 0.00828 0.00884 1.92247 A17 1.88377 0.00399 0.00000 -0.00555 -0.00542 1.87835 A18 1.87086 0.00131 0.00000 0.00166 0.00161 1.87247 A19 2.02885 -0.01100 0.00000 -0.00770 -0.00913 2.01972 A20 1.86612 -0.00363 0.00000 0.00046 0.00192 1.86804 A21 1.88595 0.00260 0.00000 -0.00261 -0.00303 1.88291 A22 1.83697 0.01717 0.00000 -0.00977 -0.01111 1.82586 A23 1.92328 0.00315 0.00000 0.00460 0.00598 1.92926 A24 1.92018 -0.00874 0.00000 0.01649 0.01674 1.93693 A25 2.36720 0.01317 0.00000 -0.07494 -0.07637 2.29082 A26 1.57510 0.01647 0.00000 0.00271 0.00387 1.57897 A27 1.71719 0.00271 0.00000 -0.04270 -0.04471 1.67247 A28 1.55358 -0.01980 0.00000 0.03188 0.03206 1.58564 A29 2.08304 -0.01346 0.00000 -0.00819 -0.00863 2.07441 A30 2.30541 0.00998 0.00000 0.00516 0.00495 2.31036 A31 1.88695 0.00356 0.00000 0.00334 0.00398 1.89093 A32 1.88425 -0.00283 0.00000 -0.00072 -0.00094 1.88331 A33 1.87091 -0.00089 0.00000 -0.00583 -0.00698 1.86393 A34 2.16932 -0.00603 0.00000 0.00021 -0.00301 2.16631 A35 2.22497 0.00964 0.00000 -0.01680 -0.01935 2.20562 A36 1.89336 -0.00028 0.00000 -0.00028 -0.00031 1.89305 A37 2.03431 -0.00067 0.00000 -0.00375 -0.00372 2.03059 A38 2.35432 0.00089 0.00000 0.00372 0.00373 2.35805 A39 1.88576 0.00033 0.00000 0.00221 0.00281 1.88858 A40 2.27156 0.00142 0.00000 -0.00577 -0.00627 2.26529 A41 2.11344 0.00022 0.00000 -0.00194 -0.00255 2.11090 D1 -0.02718 0.00032 0.00000 -0.00079 -0.00089 -0.02806 D2 2.99759 -0.00009 0.00000 -0.03311 -0.03310 2.96448 D3 3.00062 -0.00074 0.00000 -0.05722 -0.05740 2.94321 D4 -0.25780 -0.00115 0.00000 -0.08954 -0.08962 -0.34742 D5 -3.03106 -0.00110 0.00000 0.02059 0.02067 -3.01039 D6 1.08310 -0.00083 0.00000 0.00774 0.00779 1.09089 D7 -0.93729 0.00063 0.00000 0.00271 0.00248 -0.93481 D8 0.21798 -0.00007 0.00000 0.07415 0.07444 0.29242 D9 -1.95105 0.00020 0.00000 0.06130 0.06156 -1.88950 D10 2.31174 0.00167 0.00000 0.05627 0.05625 2.36800 D11 -3.02394 -0.00024 0.00000 0.02903 0.02913 -2.99481 D12 -0.01359 0.00130 0.00000 -0.00949 -0.00978 -0.02337 D13 0.00446 -0.00064 0.00000 -0.00291 -0.00289 0.00157 D14 3.01481 0.00090 0.00000 -0.04144 -0.04180 2.97301 D15 -2.99160 -0.00398 0.00000 0.02257 0.02305 -2.96855 D16 0.30745 0.00086 0.00000 0.11638 0.11634 0.42379 D17 0.01526 -0.00246 0.00000 -0.01632 -0.01604 -0.00078 D18 -2.96887 0.00239 0.00000 0.07749 0.07725 -2.89162 D19 -0.32141 -0.00043 0.00000 -0.12278 -0.12280 -0.44422 D20 -2.36630 -0.01301 0.00000 -0.10619 -0.10483 -2.47113 D21 1.85052 -0.00216 0.00000 -0.12443 -0.12396 1.72656 D22 2.96899 0.00416 0.00000 -0.03387 -0.03428 2.93471 D23 0.92410 -0.00841 0.00000 -0.01728 -0.01630 0.90780 D24 -1.14226 0.00244 0.00000 -0.03552 -0.03543 -1.17769 D25 0.06463 -0.00012 0.00000 0.02882 0.02840 0.09303 D26 2.12558 0.00113 0.00000 0.01811 0.01802 2.14360 D27 -2.08803 0.00215 0.00000 0.03440 0.03451 -2.05352 D28 2.23251 -0.00135 0.00000 0.04367 0.04329 2.27581 D29 -1.98972 -0.00010 0.00000 0.03296 0.03291 -1.95681 D30 0.07985 0.00092 0.00000 0.04925 0.04941 0.12926 D31 -2.01828 0.00279 0.00000 0.04701 0.04692 -1.97137 D32 0.04267 0.00404 0.00000 0.03630 0.03653 0.07920 D33 2.11225 0.00506 0.00000 0.05259 0.05303 2.16528 D34 0.89565 0.00851 0.00000 -0.12100 -0.11951 0.77614 D35 -1.27198 0.01388 0.00000 -0.10680 -0.10378 -1.37577 D36 2.93955 0.00493 0.00000 -0.11513 -0.11304 2.82651 D37 -2.48181 0.00790 0.00000 0.08787 0.08810 -2.39371 D38 1.71151 0.01847 0.00000 0.09953 0.09972 1.81123 D39 -0.17635 0.01775 0.00000 0.09267 0.09330 -0.08305 D40 -1.52001 0.02123 0.00000 -0.00606 -0.00504 -1.52505 D41 3.10436 0.00315 0.00000 0.01707 0.01733 3.12169 D42 0.08071 0.00163 0.00000 0.01422 0.01459 0.09530 D43 1.64782 -0.00335 0.00000 -0.04862 -0.05108 1.59674 D44 -1.68358 0.01207 0.00000 -0.16751 -0.16981 -1.85339 D45 -3.07432 0.00071 0.00000 -0.01630 -0.01672 -3.09104 D46 -0.12253 0.01613 0.00000 -0.13519 -0.13546 -0.25799 D47 -0.07139 0.00018 0.00000 -0.01424 -0.01477 -0.08615 D48 2.88040 0.01560 0.00000 -0.13312 -0.13350 2.74690 D49 -0.06130 -0.00259 0.00000 -0.00890 -0.00884 -0.07014 D50 3.12502 -0.00144 0.00000 -0.00332 -0.00368 3.12134 D51 0.03278 -0.00191 0.00000 0.00847 0.00900 0.04177 D52 3.00341 0.01150 0.00000 -0.02905 -0.02788 2.97552 D53 -2.91111 -0.01569 0.00000 0.12983 0.12882 -2.78229 D54 0.05952 -0.00227 0.00000 0.09231 0.09194 0.15146 D55 0.01589 0.00297 0.00000 -0.00018 -0.00058 0.01531 D56 -2.97325 -0.00913 0.00000 0.03377 0.03291 -2.94034 D57 3.10100 0.00145 0.00000 -0.00754 -0.00745 3.09355 D58 0.11186 -0.01065 0.00000 0.02641 0.02604 0.13790 Item Value Threshold Converged? Maximum Force 0.076401 0.000450 NO RMS Force 0.012729 0.000300 NO Maximum Displacement 0.229908 0.001800 NO RMS Displacement 0.045905 0.001200 NO Predicted change in Energy=-1.706655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011715 0.026027 0.036426 2 1 0 0.038475 -0.106821 1.129477 3 6 0 1.152244 0.205619 -0.685023 4 1 0 2.135408 0.249476 -0.191775 5 6 0 1.107849 0.158012 -2.106269 6 1 0 2.059753 0.165294 -2.660605 7 6 0 -0.068416 -0.094099 -2.751476 8 1 0 -0.110347 -0.295758 -3.832736 9 6 0 -1.339152 0.207885 -0.558488 10 6 0 -1.368986 0.209432 -2.075926 11 1 0 -1.815352 1.142811 -0.161695 12 1 0 -1.968497 -0.668481 -0.203049 13 1 0 -2.082746 -0.618783 -2.346999 14 1 0 -1.734838 1.196704 -2.461140 15 8 0 -2.489809 -2.297913 -3.447736 16 6 0 -1.883625 -2.244208 -2.394177 17 8 0 -2.576308 -2.507746 -1.197921 18 6 0 -0.412452 -2.096030 -2.070030 19 6 0 -1.653397 -2.408456 -0.129847 20 6 0 -0.298310 -2.162299 -0.698443 21 1 0 0.375997 -2.236836 -2.780170 22 8 0 -2.100810 -2.588849 0.990885 23 1 0 0.590941 -2.236571 -0.076800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101420 0.000000 3 C 1.361451 2.151862 0.000000 4 H 2.147575 2.503953 1.100830 0.000000 5 C 2.410408 3.418150 1.422736 2.174749 0.000000 6 H 3.389370 4.303990 2.174425 2.471423 1.101573 7 C 2.791639 3.882446 2.418692 3.395137 1.365082 8 H 3.884438 4.968038 3.428355 4.312458 2.161156 9 C 1.487224 2.201391 2.494608 3.494105 2.895846 10 C 2.530218 3.515049 2.879449 3.978995 2.477554 11 H 2.150496 2.581739 3.155761 4.050612 3.646409 12 H 2.112091 2.473667 3.276488 4.205331 3.710692 13 H 3.237786 4.104580 3.729205 4.815775 3.292606 14 H 3.264777 4.211455 3.531585 4.585419 3.047242 15 O 4.878288 5.669567 5.211987 6.203475 4.557877 16 C 3.828068 4.547420 4.259033 5.217438 3.847397 17 O 3.826418 4.244799 4.639776 5.551114 4.637280 18 C 3.019966 3.794356 3.108715 3.939649 2.719068 19 C 2.954141 3.121835 3.874691 4.628550 4.256462 20 C 2.329145 2.771229 2.776927 3.463576 3.056648 21 H 3.631317 4.465000 3.310255 3.997132 2.593269 22 O 3.494471 3.279667 4.604355 5.234531 5.237661 23 H 2.338305 2.509215 2.578622 2.928998 3.181189 6 7 8 9 10 6 H 0.000000 7 C 2.145843 0.000000 8 H 2.509142 1.100703 0.000000 9 C 3.996656 2.552481 3.533315 0.000000 10 C 3.478512 1.496657 2.219407 1.517732 0.000000 11 H 4.713441 3.359866 4.295703 1.121739 2.175942 12 H 4.791822 3.230279 4.094664 1.135971 2.153558 13 H 4.227697 2.120476 2.490405 2.105964 1.126443 14 H 3.937323 2.127776 2.597631 2.180463 1.121136 15 O 5.233113 3.347345 3.133479 3.993844 3.069997 16 C 4.628921 2.836479 3.001737 3.111103 2.527149 17 O 5.547760 3.811659 4.232742 3.051898 3.100254 18 C 3.402082 2.142536 2.537594 2.907156 2.496026 19 C 5.178455 3.839447 4.533859 2.669779 3.274362 20 C 3.850744 2.923225 3.652821 2.592433 2.944302 21 H 2.935908 2.188526 2.261019 3.722132 3.086284 22 O 6.182957 4.935552 5.699783 3.286700 4.215599 23 H 3.821310 3.489818 4.285512 3.151610 3.717627 11 12 13 14 15 11 H 0.000000 12 H 1.818225 0.000000 13 H 2.819622 2.147567 0.000000 14 H 2.301486 2.938110 1.852043 0.000000 15 O 4.805366 3.668079 2.048609 3.708868 0.000000 16 C 4.057158 2.700214 1.638255 3.444778 1.216688 17 O 3.870321 2.177636 2.265428 4.003342 2.261233 18 C 4.012476 2.818650 2.246965 3.569842 2.500848 19 C 3.555100 1.769790 2.881498 4.294035 3.423476 20 C 3.676039 2.294870 2.878261 4.056306 3.518475 21 H 4.804210 3.820725 2.975087 4.043093 2.943164 22 O 3.916019 2.265126 3.875946 5.136227 4.465123 23 H 4.149419 3.004258 3.862595 4.783483 4.567055 16 17 18 19 20 16 C 0.000000 17 O 1.407228 0.000000 18 C 1.513730 2.369041 0.000000 19 C 2.281923 1.415064 2.324191 0.000000 20 C 2.322810 2.357559 1.377922 1.490018 0.000000 21 H 2.292365 3.360507 1.070410 3.342470 2.189483 22 O 3.409486 2.241328 3.530244 1.220148 2.506946 23 H 3.390247 3.370744 2.235959 2.251535 1.087531 21 22 23 21 H 0.000000 22 O 4.525411 0.000000 23 H 2.711902 2.917118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444845 -1.413547 0.342143 2 1 0 1.306732 -2.506142 0.325182 3 6 0 2.432359 -0.811574 -0.376185 4 1 0 3.140103 -1.403926 -0.976222 5 6 0 2.452460 0.605046 -0.506423 6 1 0 3.175046 1.056680 -1.204534 7 6 0 1.470761 1.363940 0.062607 8 1 0 1.365631 2.438752 -0.150170 9 6 0 0.635110 -0.676452 1.348549 10 6 0 0.705470 0.835405 1.235195 11 1 0 0.916404 -0.999722 2.385212 12 1 0 -0.445476 -0.983980 1.180646 13 1 0 -0.365001 1.160720 1.104289 14 1 0 1.149112 1.279281 2.164227 15 8 0 -1.754575 2.259351 0.075265 16 6 0 -1.344556 1.149615 -0.208809 17 8 0 -2.096601 0.026756 0.183501 18 6 0 -0.203596 0.676675 -1.083976 19 6 0 -1.428165 -1.129534 -0.284036 20 6 0 -0.249437 -0.700478 -1.088192 21 1 0 0.308242 1.296946 -1.790419 22 8 0 -1.941775 -2.201086 -0.007014 23 1 0 0.301309 -1.413353 -1.697464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2735898 0.9080253 0.6681727 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4160970853 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.297214678722E-02 A.U. after 14 cycles Convg = 0.7612D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973918 0.018287367 0.000543877 2 1 0.000023689 0.000443879 0.000063257 3 6 -0.000896729 0.000744610 0.004669095 4 1 0.000038177 0.000448240 -0.000188315 5 6 0.004554408 -0.001687729 -0.007342495 6 1 0.000212958 0.000604866 0.000496737 7 6 -0.000909069 0.034700745 0.003863643 8 1 -0.000696388 0.002769470 -0.000763355 9 6 0.003385508 0.008338558 0.003300540 10 6 0.006382776 0.017414794 0.000185023 11 1 0.001671901 0.000781664 0.000398234 12 1 -0.009936406 0.029130829 0.004121439 13 1 -0.016005483 0.039485782 -0.005363292 14 1 -0.002349439 -0.000984044 -0.000268543 15 8 -0.012212470 -0.011528031 -0.012420550 16 6 0.020441365 -0.037784955 0.003312854 17 8 -0.005650101 -0.003595141 -0.003224968 18 6 -0.006716690 -0.038650307 0.025266906 19 6 0.002964612 -0.018725628 0.000895047 20 6 0.004160855 -0.022509441 -0.005010091 21 1 0.008819653 -0.009097090 -0.013566015 22 8 -0.000658489 -0.004006576 0.001149637 23 1 0.002401445 -0.004581861 -0.000118664 ------------------------------------------------------------------- Cartesian Forces: Max 0.039485782 RMS 0.012478660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056165472 RMS 0.009146313 Search for a saddle point. Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00353 0.00971 0.01124 0.01251 0.01322 Eigenvalues --- 0.01583 0.01849 0.02083 0.02280 0.02787 Eigenvalues --- 0.03072 0.03315 0.03501 0.04016 0.04695 Eigenvalues --- 0.05475 0.06167 0.07294 0.07516 0.09104 Eigenvalues --- 0.09194 0.10389 0.10700 0.11043 0.11151 Eigenvalues --- 0.11470 0.11504 0.11831 0.12582 0.13803 Eigenvalues --- 0.16055 0.16617 0.17346 0.18832 0.20991 Eigenvalues --- 0.22204 0.22880 0.25423 0.28425 0.30973 Eigenvalues --- 0.32573 0.33301 0.34997 0.35544 0.35697 Eigenvalues --- 0.36602 0.36741 0.38259 0.39455 0.40668 Eigenvalues --- 0.42507 0.46592 0.47679 0.49694 0.51716 Eigenvalues --- 0.69286 0.71865 0.73743 0.85159 0.94781 Eigenvalues --- 1.21144 1.22993 1.97404 Eigenvectors required to have negative eigenvalues: D44 D48 D53 D46 D19 1 -0.29777 -0.25634 0.24585 -0.24512 -0.23735 D21 D16 D34 D20 D36 1 -0.23204 0.22710 -0.20808 -0.19216 -0.18581 RFO step: Lambda0=1.544563949D-02 Lambda=-4.58734547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04680198 RMS(Int)= 0.00295780 Iteration 2 RMS(Cart)= 0.00484200 RMS(Int)= 0.00088165 Iteration 3 RMS(Cart)= 0.00002646 RMS(Int)= 0.00088157 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00088157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08138 0.00001 0.00000 0.00011 0.00011 2.08149 R2 2.57277 -0.00100 0.00000 0.00990 0.01012 2.58288 R3 2.81045 0.00567 0.00000 0.00259 0.00318 2.81363 R4 4.41876 0.01772 0.00000 0.05641 0.05779 4.47655 R5 2.08027 -0.00003 0.00000 -0.00024 -0.00024 2.08003 R6 2.68858 0.00251 0.00000 -0.00884 -0.00889 2.67969 R7 2.08167 -0.00006 0.00000 -0.00101 -0.00101 2.08067 R8 2.57963 0.00130 0.00000 0.01321 0.01294 2.59257 R9 2.08003 0.00027 0.00000 0.00169 0.00169 2.08171 R10 2.82827 0.00933 0.00000 0.00079 0.00004 2.82832 R11 4.13571 0.03860 0.00000 0.12854 0.12696 4.26267 R12 2.86810 0.01133 0.00000 0.00636 0.00635 2.87445 R13 2.11978 0.00008 0.00000 -0.00296 -0.00296 2.11682 R14 2.14667 0.01057 0.00000 0.00167 0.00191 2.14858 R15 2.12867 0.02896 0.00000 0.00726 0.00716 2.13583 R16 2.11864 -0.00001 0.00000 -0.00231 -0.00231 2.11633 R17 3.34442 0.03901 0.00000 0.12797 0.12835 3.47277 R18 3.09585 0.05617 0.00000 0.18819 0.18802 3.28387 R19 2.29921 0.01735 0.00000 0.00190 0.00190 2.30110 R20 2.65927 -0.00024 0.00000 -0.00159 -0.00191 2.65736 R21 2.86054 -0.00532 0.00000 -0.00803 -0.00781 2.85273 R22 2.67408 -0.00142 0.00000 0.00042 0.00005 2.67413 R23 2.60390 -0.00297 0.00000 0.01320 0.01356 2.61746 R24 2.02278 0.00561 0.00000 0.00786 0.00847 2.03125 R25 2.81573 0.00153 0.00000 -0.00300 -0.00296 2.81276 R26 2.30575 0.00189 0.00000 0.00003 0.00003 2.30578 R27 2.05514 -0.00206 0.00000 -0.00550 -0.00588 2.04926 A1 2.11934 -0.00164 0.00000 -0.00394 -0.00374 2.11559 A2 2.01950 -0.00157 0.00000 0.00211 0.00231 2.02180 A3 2.13272 0.00326 0.00000 -0.00488 -0.00630 2.12642 A4 2.11298 0.00013 0.00000 -0.00270 -0.00228 2.11070 A5 2.09301 0.00011 0.00000 -0.00860 -0.00993 2.08308 A6 2.06781 -0.00020 0.00000 0.00709 0.00749 2.07530 A7 2.06634 0.00028 0.00000 0.01051 0.01110 2.07744 A8 2.10044 -0.00140 0.00000 -0.01768 -0.01957 2.08087 A9 2.10363 0.00139 0.00000 0.00187 0.00252 2.10615 A10 2.13053 -0.00282 0.00000 -0.00462 -0.00494 2.12560 A11 2.09207 0.00614 0.00000 -0.01061 -0.01265 2.07942 A12 2.03471 -0.00367 0.00000 -0.00220 -0.00282 2.03189 A13 2.00195 0.00022 0.00000 -0.01264 -0.01421 1.98774 A14 1.92412 -0.00122 0.00000 0.01144 0.01211 1.93623 A15 1.85847 -0.00241 0.00000 -0.00676 -0.00665 1.85182 A16 1.92247 0.00001 0.00000 0.00615 0.00676 1.92923 A17 1.87835 0.00286 0.00000 -0.00288 -0.00275 1.87560 A18 1.87247 0.00062 0.00000 0.00489 0.00481 1.87728 A19 2.01972 -0.00726 0.00000 -0.01310 -0.01454 2.00518 A20 1.86804 -0.00159 0.00000 0.01026 0.01158 1.87962 A21 1.88291 0.00143 0.00000 -0.00565 -0.00625 1.87666 A22 1.82586 0.01155 0.00000 -0.01090 -0.01215 1.81371 A23 1.92926 0.00166 0.00000 0.00238 0.00380 1.93306 A24 1.93693 -0.00608 0.00000 0.01902 0.01934 1.95627 A25 2.29082 0.00774 0.00000 -0.09051 -0.09222 2.19861 A26 1.57897 0.00947 0.00000 -0.00871 -0.00740 1.57157 A27 1.67247 0.00187 0.00000 -0.04844 -0.05066 1.62181 A28 1.58564 -0.01293 0.00000 0.03847 0.03817 1.62380 A29 2.07441 -0.00898 0.00000 -0.00881 -0.00930 2.06511 A30 2.31036 0.00776 0.00000 0.01010 0.01002 2.32038 A31 1.89093 0.00143 0.00000 0.00040 0.00090 1.89183 A32 1.88331 -0.00147 0.00000 -0.00003 -0.00033 1.88298 A33 1.86393 0.00102 0.00000 0.00160 0.00095 1.86488 A34 2.16631 -0.00474 0.00000 -0.01564 -0.01768 2.14863 A35 2.20562 0.00721 0.00000 -0.01632 -0.01830 2.18732 A36 1.89305 -0.00019 0.00000 0.00256 0.00280 1.89585 A37 2.03059 -0.00049 0.00000 -0.00454 -0.00465 2.02594 A38 2.35805 0.00063 0.00000 0.00194 0.00182 2.35987 A39 1.88858 -0.00081 0.00000 -0.00593 -0.00587 1.88271 A40 2.26529 0.00105 0.00000 -0.01652 -0.01738 2.24791 A41 2.11090 0.00156 0.00000 0.00946 0.00804 2.11894 D1 -0.02806 0.00004 0.00000 -0.00990 -0.00994 -0.03800 D2 2.96448 0.00038 0.00000 -0.04258 -0.04254 2.92194 D3 2.94321 0.00021 0.00000 -0.05852 -0.05857 2.88464 D4 -0.34742 0.00055 0.00000 -0.09119 -0.09118 -0.43860 D5 -3.01039 -0.00101 0.00000 0.03400 0.03411 -2.97627 D6 1.09089 -0.00020 0.00000 0.02612 0.02618 1.11707 D7 -0.93481 0.00104 0.00000 0.01826 0.01804 -0.91677 D8 0.29242 -0.00114 0.00000 0.08053 0.08079 0.37321 D9 -1.88950 -0.00032 0.00000 0.07264 0.07286 -1.81664 D10 2.36800 0.00092 0.00000 0.06479 0.06471 2.43271 D11 -2.99481 -0.00080 0.00000 0.02586 0.02606 -2.96875 D12 -0.02337 0.00113 0.00000 -0.00885 -0.00900 -0.03237 D13 0.00157 -0.00044 0.00000 -0.00677 -0.00667 -0.00510 D14 2.97301 0.00149 0.00000 -0.04147 -0.04173 2.93128 D15 -2.96855 -0.00314 0.00000 0.02898 0.02951 -2.93905 D16 0.42379 -0.00096 0.00000 0.11238 0.11245 0.53624 D17 -0.00078 -0.00128 0.00000 -0.00568 -0.00536 -0.00613 D18 -2.89162 0.00090 0.00000 0.07772 0.07758 -2.81403 D19 -0.44422 0.00163 0.00000 -0.11450 -0.11455 -0.55877 D20 -2.47113 -0.00753 0.00000 -0.10035 -0.09888 -2.57001 D21 1.72656 -0.00026 0.00000 -0.12534 -0.12475 1.60182 D22 2.93471 0.00368 0.00000 -0.03531 -0.03578 2.89893 D23 0.90780 -0.00548 0.00000 -0.02116 -0.02011 0.88769 D24 -1.17769 0.00179 0.00000 -0.04615 -0.04597 -1.22367 D25 0.09303 -0.00077 0.00000 0.01903 0.01851 0.11153 D26 2.14360 0.00115 0.00000 0.01718 0.01691 2.16051 D27 -2.05352 0.00147 0.00000 0.03463 0.03469 -2.01882 D28 2.27581 -0.00223 0.00000 0.02969 0.02928 2.30509 D29 -1.95681 -0.00032 0.00000 0.02785 0.02768 -1.92913 D30 0.12926 0.00001 0.00000 0.04529 0.04547 0.17473 D31 -1.97137 0.00014 0.00000 0.03721 0.03712 -1.93425 D32 0.07920 0.00206 0.00000 0.03537 0.03552 0.11473 D33 2.16528 0.00238 0.00000 0.05281 0.05331 2.21858 D34 0.77614 0.00665 0.00000 -0.11561 -0.11396 0.66217 D35 -1.37577 0.00972 0.00000 -0.09975 -0.09639 -1.47215 D36 2.82651 0.00412 0.00000 -0.10596 -0.10362 2.72289 D37 -2.39371 0.00452 0.00000 0.08875 0.08911 -2.30460 D38 1.81123 0.01229 0.00000 0.10188 0.10150 1.91273 D39 -0.08305 0.01222 0.00000 0.09955 0.10019 0.01714 D40 -1.52505 0.01349 0.00000 -0.01183 -0.01041 -1.53547 D41 3.12169 0.00280 0.00000 0.02647 0.02684 -3.13466 D42 0.09530 0.00058 0.00000 0.01268 0.01298 0.10828 D43 1.59674 -0.00161 0.00000 -0.05251 -0.05544 1.54130 D44 -1.85339 0.01098 0.00000 -0.15080 -0.15285 -2.00624 D45 -3.09104 -0.00030 0.00000 -0.02880 -0.02958 -3.12062 D46 -0.25799 0.01229 0.00000 -0.12709 -0.12699 -0.38498 D47 -0.08615 0.00068 0.00000 -0.01434 -0.01485 -0.10101 D48 2.74690 0.01327 0.00000 -0.11263 -0.11226 2.63463 D49 -0.07014 -0.00153 0.00000 -0.00661 -0.00655 -0.07669 D50 3.12134 -0.00078 0.00000 -0.00595 -0.00608 3.11526 D51 0.04177 -0.00171 0.00000 0.00996 0.01045 0.05222 D52 2.97552 0.00840 0.00000 -0.06092 -0.05931 2.91621 D53 -2.78229 -0.01188 0.00000 0.11085 0.11036 -2.67193 D54 0.15146 -0.00178 0.00000 0.03997 0.04059 0.19206 D55 0.01531 0.00217 0.00000 -0.00251 -0.00286 0.01245 D56 -2.94034 -0.00683 0.00000 0.06437 0.06414 -2.87620 D57 3.09355 0.00116 0.00000 -0.00361 -0.00372 3.08983 D58 0.13790 -0.00784 0.00000 0.06326 0.06328 0.20118 Item Value Threshold Converged? Maximum Force 0.056165 0.000450 NO RMS Force 0.009146 0.000300 NO Maximum Displacement 0.189183 0.001800 NO RMS Displacement 0.048988 0.001200 NO Predicted change in Energy=-1.020542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017904 0.016465 0.026861 2 1 0 0.063440 -0.147716 1.115082 3 6 0 1.150766 0.244168 -0.703158 4 1 0 2.135634 0.304515 -0.215368 5 6 0 1.089455 0.183619 -2.118567 6 1 0 2.027159 0.203299 -2.695295 7 6 0 -0.098120 -0.140244 -2.724344 8 1 0 -0.154897 -0.383339 -3.797281 9 6 0 -1.340171 0.246334 -0.538509 10 6 0 -1.383453 0.240882 -2.058977 11 1 0 -1.786569 1.191617 -0.136066 12 1 0 -1.983244 -0.618295 -0.175744 13 1 0 -2.147369 -0.554522 -2.306346 14 1 0 -1.680868 1.246833 -2.451167 15 8 0 -2.438869 -2.298087 -3.481434 16 6 0 -1.843214 -2.261669 -2.420001 17 8 0 -2.560008 -2.540735 -1.242812 18 6 0 -0.384374 -2.106867 -2.064031 19 6 0 -1.665385 -2.428152 -0.152193 20 6 0 -0.299711 -2.165656 -0.682772 21 1 0 0.413990 -2.336947 -2.745988 22 8 0 -2.143294 -2.614113 0.954977 23 1 0 0.580539 -2.282980 -0.060388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101478 0.000000 3 C 1.366804 2.154495 0.000000 4 H 2.150914 2.503718 1.100703 0.000000 5 C 2.403961 3.408663 1.418030 2.175149 0.000000 6 H 3.388532 4.300974 2.176774 2.484361 1.101041 7 C 2.758106 3.842831 2.406799 3.388574 1.371929 8 H 3.848866 4.922855 3.416448 4.306946 2.165164 9 C 1.488909 2.204487 2.496374 3.491279 2.898897 10 C 2.522872 3.509866 2.874113 3.973276 2.474289 11 H 2.159549 2.604174 3.138023 4.022054 3.635641 12 H 2.109162 2.465074 3.293027 4.221174 3.722783 13 H 3.233927 4.093817 3.753106 4.842959 3.325228 14 H 3.246576 4.207792 3.475489 4.522438 2.985923 15 O 4.868369 5.658056 5.202629 6.194094 4.523863 16 C 3.826328 4.538825 4.265054 5.222733 3.830254 17 O 3.846683 4.262474 4.670841 5.585709 4.637633 18 C 3.007025 3.761060 3.120256 3.947501 2.724239 19 C 2.973496 3.129730 3.921168 4.681796 4.275175 20 C 2.316487 2.726947 2.812748 3.500160 3.083891 21 H 3.658432 4.452357 3.373151 4.042947 2.683871 22 O 3.528756 3.313370 4.665834 5.310115 5.265420 23 H 2.368886 2.491681 2.669230 3.022825 3.252570 6 7 8 9 10 6 H 0.000000 7 C 2.153063 0.000000 8 H 2.513939 1.101596 0.000000 9 C 3.999061 2.543621 3.524338 0.000000 10 C 3.469667 1.496680 2.218266 1.521093 0.000000 11 H 4.697973 3.365099 4.306661 1.120174 2.182655 12 H 4.806921 3.205867 4.063691 1.136981 2.155110 13 H 4.260546 2.132080 2.494420 2.101948 1.130232 14 H 3.859796 2.122192 2.607310 2.185254 1.119914 15 O 5.178837 3.272395 2.997089 4.042527 3.095746 16 C 4.596916 2.763769 2.876706 3.175397 2.569918 17 O 5.539091 3.744087 4.118765 3.122787 3.128546 18 C 3.398655 2.094173 2.455069 2.962824 2.551492 19 C 5.198729 3.782433 4.444041 2.721742 3.292271 20 C 3.882850 2.882871 3.591350 2.630792 2.976552 21 H 3.009607 2.255710 2.290291 3.824054 3.216829 22 O 6.217312 4.882639 5.613736 3.325307 4.220458 23 H 3.900901 3.485478 4.256040 3.211722 3.771140 11 12 13 14 15 11 H 0.000000 12 H 1.820999 0.000000 13 H 2.808788 2.137866 0.000000 14 H 2.318170 2.957649 1.866407 0.000000 15 O 4.878013 3.735891 2.122692 3.768617 0.000000 16 C 4.140622 2.785135 1.737751 3.512394 1.217691 17 O 3.969074 2.273118 2.290507 4.071693 2.254990 18 C 4.069791 2.887536 2.361492 3.616362 2.503306 19 C 3.621833 1.837708 2.895371 4.334863 3.420386 20 C 3.712266 2.342155 2.940338 4.084103 3.525059 21 H 4.909676 3.912372 3.151330 4.161589 2.946386 22 O 3.975074 2.299442 3.857222 5.169387 4.457463 23 H 4.204968 3.058998 3.933621 4.825906 4.562960 16 17 18 19 20 16 C 0.000000 17 O 1.406217 0.000000 18 C 1.509600 2.365592 0.000000 19 C 2.280853 1.415088 2.323648 0.000000 20 C 2.325851 2.358659 1.385100 1.488450 0.000000 21 H 2.281864 3.338522 1.074890 3.325642 2.189879 22 O 3.406573 2.238148 3.530652 1.220165 2.506418 23 H 3.382721 3.365650 2.230842 2.252483 1.084420 21 22 23 21 H 0.000000 22 O 4.507068 0.000000 23 H 2.691300 2.925727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461177 -1.405099 0.289017 2 1 0 1.323689 -2.495946 0.222646 3 6 0 2.459990 -0.773936 -0.398120 4 1 0 3.175609 -1.345637 -1.008525 5 6 0 2.444270 0.639986 -0.504821 6 1 0 3.150751 1.131868 -1.191282 7 6 0 1.405366 1.342213 0.051725 8 1 0 1.247251 2.411275 -0.161866 9 6 0 0.689586 -0.717773 1.360969 10 6 0 0.730661 0.800208 1.272812 11 1 0 1.019359 -1.061588 2.374790 12 1 0 -0.392822 -1.038279 1.225337 13 1 0 -0.358226 1.099307 1.224971 14 1 0 1.248150 1.235742 2.165405 15 8 0 -1.734388 2.262999 0.103444 16 6 0 -1.339722 1.153945 -0.208019 17 8 0 -2.102336 0.039722 0.184884 18 6 0 -0.215417 0.673399 -1.093401 19 6 0 -1.443781 -1.123403 -0.279790 20 6 0 -0.265524 -0.710791 -1.090313 21 1 0 0.221703 1.277758 -1.867394 22 8 0 -1.968186 -2.187273 0.006536 23 1 0 0.244177 -1.410588 -1.743347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723436 0.9003401 0.6679442 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6748440884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.139313407472E-01 A.U. after 15 cycles Convg = 0.2911D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002712814 0.015023238 0.001955905 2 1 -0.000043434 0.000606479 0.000096250 3 6 0.000994121 -0.001885502 0.000535211 4 1 0.000062726 0.000818616 -0.000340186 5 6 0.006260201 -0.004881699 -0.001185648 6 1 0.000195801 0.000910775 0.000565333 7 6 -0.005136459 0.027192223 -0.000496310 8 1 -0.000499171 0.003686628 -0.001439562 9 6 0.003792231 0.001108356 0.001827814 10 6 0.003539768 0.007988768 0.003297628 11 1 0.002193343 0.000967743 0.000306513 12 1 -0.008507383 0.025258385 0.003440604 13 1 -0.011916081 0.032681562 -0.006444990 14 1 -0.003687787 -0.001128730 -0.000210597 15 8 -0.008106894 -0.007368987 -0.008346201 16 6 0.016690780 -0.031699152 0.001284316 17 8 -0.004298928 -0.000315767 -0.001562594 18 6 -0.004841493 -0.025530901 0.017176001 19 6 0.003073027 -0.015233251 0.000668556 20 6 0.002239785 -0.015227205 -0.002714479 21 1 0.007730480 -0.006448532 -0.011288473 22 8 -0.000472687 -0.002917598 0.001106321 23 1 0.003450868 -0.003605447 0.001768588 ------------------------------------------------------------------- Cartesian Forces: Max 0.032681562 RMS 0.009638557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042359689 RMS 0.006255131 Search for a saddle point. Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00971 0.01135 0.01251 0.01335 Eigenvalues --- 0.01564 0.01843 0.02086 0.02288 0.02796 Eigenvalues --- 0.03086 0.03325 0.03465 0.04010 0.04684 Eigenvalues --- 0.05446 0.06103 0.07242 0.07503 0.08777 Eigenvalues --- 0.09187 0.10262 0.10449 0.10875 0.10928 Eigenvalues --- 0.11374 0.11416 0.11723 0.12488 0.13710 Eigenvalues --- 0.16015 0.16476 0.16969 0.18670 0.20849 Eigenvalues --- 0.22043 0.22744 0.25279 0.28328 0.30930 Eigenvalues --- 0.32555 0.33291 0.34962 0.35522 0.35685 Eigenvalues --- 0.36598 0.36711 0.38238 0.39293 0.40585 Eigenvalues --- 0.42437 0.46378 0.47327 0.49487 0.51574 Eigenvalues --- 0.68726 0.71576 0.73087 0.84670 0.94469 Eigenvalues --- 1.21116 1.22932 1.96644 Eigenvectors required to have negative eigenvalues: D44 D48 D53 D46 D19 1 -0.31598 -0.27939 0.27801 -0.27430 -0.23527 D21 D16 D20 D4 D56 1 -0.22563 0.22445 -0.19251 -0.19124 0.16470 RFO step: Lambda0=9.837914618D-03 Lambda=-2.97037629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.04478288 RMS(Int)= 0.00182383 Iteration 2 RMS(Cart)= 0.00296235 RMS(Int)= 0.00064179 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00064177 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08149 0.00000 0.00000 -0.00011 -0.00011 2.08138 R2 2.58288 0.00163 0.00000 0.01442 0.01448 2.59737 R3 2.81363 0.00213 0.00000 0.00151 0.00181 2.81544 R4 4.47655 0.01165 0.00000 0.05033 0.05112 4.52767 R5 2.08003 -0.00005 0.00000 -0.00044 -0.00044 2.07959 R6 2.67969 0.00069 0.00000 -0.01389 -0.01391 2.66577 R7 2.08067 -0.00011 0.00000 -0.00124 -0.00124 2.07942 R8 2.59257 0.00407 0.00000 0.01858 0.01849 2.61106 R9 2.08171 0.00061 0.00000 0.00206 0.00206 2.08378 R10 2.82832 0.00514 0.00000 0.00163 0.00120 2.82952 R11 4.26267 0.02630 0.00000 0.13845 0.13750 4.40017 R12 2.87445 0.00722 0.00000 0.00637 0.00637 2.88082 R13 2.11682 0.00005 0.00000 -0.00147 -0.00147 2.11535 R14 2.14858 0.00581 0.00000 -0.00481 -0.00486 2.14372 R15 2.13583 0.01574 0.00000 0.00012 0.00022 2.13605 R16 2.11633 0.00004 0.00000 -0.00202 -0.00202 2.11431 R17 3.47277 0.02916 0.00000 0.13434 0.13426 3.60702 R18 3.28387 0.04236 0.00000 0.18226 0.18250 3.46637 R19 2.30110 0.01146 0.00000 0.00156 0.00156 2.30266 R20 2.65736 0.00084 0.00000 -0.00294 -0.00326 2.65410 R21 2.85273 -0.00188 0.00000 -0.00484 -0.00448 2.84825 R22 2.67413 0.00091 0.00000 -0.00072 -0.00119 2.67294 R23 2.61746 0.00020 0.00000 0.01890 0.01935 2.63681 R24 2.03125 0.00421 0.00000 0.00000 0.00045 2.03170 R25 2.81276 0.00135 0.00000 -0.00404 -0.00405 2.80871 R26 2.30578 0.00163 0.00000 0.00001 0.00001 2.30579 R27 2.04926 0.00098 0.00000 -0.00078 -0.00104 2.04822 A1 2.11559 -0.00102 0.00000 -0.00450 -0.00442 2.11118 A2 2.02180 -0.00103 0.00000 0.00228 0.00236 2.02416 A3 2.12642 0.00224 0.00000 -0.00615 -0.00725 2.11917 A4 2.11070 0.00017 0.00000 -0.00235 -0.00201 2.10869 A5 2.08308 0.00045 0.00000 -0.00994 -0.01076 2.07232 A6 2.07530 -0.00041 0.00000 0.00954 0.00987 2.08517 A7 2.07744 0.00010 0.00000 0.01238 0.01277 2.09021 A8 2.08087 -0.00093 0.00000 -0.01650 -0.01749 2.06338 A9 2.10615 0.00128 0.00000 0.00120 0.00163 2.10778 A10 2.12560 -0.00142 0.00000 -0.00850 -0.00901 2.11658 A11 2.07942 0.00372 0.00000 -0.00865 -0.01002 2.06940 A12 2.03189 -0.00231 0.00000 -0.00461 -0.00533 2.02656 A13 1.98774 0.00061 0.00000 -0.00981 -0.01084 1.97689 A14 1.93623 -0.00099 0.00000 0.00510 0.00556 1.94178 A15 1.85182 -0.00122 0.00000 -0.00323 -0.00307 1.84875 A16 1.92923 -0.00064 0.00000 0.00182 0.00216 1.93138 A17 1.87560 0.00237 0.00000 0.00151 0.00171 1.87731 A18 1.87728 -0.00004 0.00000 0.00513 0.00498 1.88226 A19 2.00518 -0.00364 0.00000 -0.01607 -0.01679 1.98840 A20 1.87962 -0.00152 0.00000 -0.00041 0.00016 1.87978 A21 1.87666 0.00112 0.00000 0.00217 0.00185 1.87851 A22 1.81371 0.00699 0.00000 0.00193 0.00145 1.81516 A23 1.93306 0.00009 0.00000 -0.00053 0.00004 1.93310 A24 1.95627 -0.00321 0.00000 0.01360 0.01376 1.97002 A25 2.19861 0.00190 0.00000 -0.08765 -0.08807 2.11053 A26 1.57157 0.00496 0.00000 -0.01700 -0.01655 1.55502 A27 1.62181 -0.00039 0.00000 -0.04299 -0.04420 1.57760 A28 1.62380 -0.00638 0.00000 0.03395 0.03401 1.65781 A29 2.06511 -0.00476 0.00000 -0.00867 -0.00931 2.05580 A30 2.32038 0.00452 0.00000 0.00641 0.00619 2.32657 A31 1.89183 0.00040 0.00000 0.00469 0.00531 1.89713 A32 1.88298 -0.00068 0.00000 0.00017 -0.00007 1.88291 A33 1.86488 0.00113 0.00000 -0.00468 -0.00551 1.85938 A34 2.14863 -0.00353 0.00000 -0.03104 -0.03359 2.11505 A35 2.18732 0.00552 0.00000 -0.01198 -0.01558 2.17174 A36 1.89585 0.00017 0.00000 0.00221 0.00239 1.89824 A37 2.02594 -0.00040 0.00000 -0.00357 -0.00366 2.02228 A38 2.35987 0.00018 0.00000 0.00162 0.00152 2.36139 A39 1.88271 -0.00097 0.00000 -0.00229 -0.00206 1.88065 A40 2.24791 0.00124 0.00000 -0.01881 -0.01981 2.22810 A41 2.11894 0.00139 0.00000 0.00342 0.00185 2.12078 D1 -0.03800 -0.00026 0.00000 -0.01374 -0.01378 -0.05178 D2 2.92194 0.00107 0.00000 -0.03026 -0.03025 2.89170 D3 2.88464 0.00065 0.00000 -0.06015 -0.06010 2.82454 D4 -0.43860 0.00198 0.00000 -0.07667 -0.07657 -0.51516 D5 -2.97627 -0.00125 0.00000 0.02391 0.02394 -2.95233 D6 1.11707 -0.00006 0.00000 0.02500 0.02504 1.14211 D7 -0.91677 0.00120 0.00000 0.01814 0.01803 -0.89875 D8 0.37321 -0.00209 0.00000 0.06872 0.06881 0.44202 D9 -1.81664 -0.00090 0.00000 0.06981 0.06991 -1.74672 D10 2.43271 0.00036 0.00000 0.06295 0.06289 2.49560 D11 -2.96875 -0.00172 0.00000 0.01454 0.01468 -2.95407 D12 -0.03237 0.00085 0.00000 -0.00112 -0.00117 -0.03354 D13 -0.00510 -0.00035 0.00000 -0.00284 -0.00277 -0.00786 D14 2.93128 0.00222 0.00000 -0.01850 -0.01861 2.91267 D15 -2.93905 -0.00304 0.00000 0.00571 0.00602 -2.93303 D16 0.53624 -0.00259 0.00000 0.08260 0.08255 0.61879 D17 -0.00613 -0.00058 0.00000 -0.00892 -0.00868 -0.01481 D18 -2.81403 -0.00013 0.00000 0.06797 0.06785 -2.74619 D19 -0.55877 0.00305 0.00000 -0.08379 -0.08365 -0.64242 D20 -2.57001 -0.00254 0.00000 -0.07674 -0.07608 -2.64608 D21 1.60182 0.00151 0.00000 -0.09391 -0.09363 1.50819 D22 2.89893 0.00338 0.00000 -0.01027 -0.01038 2.88855 D23 0.88769 -0.00220 0.00000 -0.00322 -0.00280 0.88489 D24 -1.22367 0.00184 0.00000 -0.02039 -0.02035 -1.24402 D25 0.11153 -0.00081 0.00000 0.00882 0.00847 0.12000 D26 2.16051 0.00000 0.00000 0.00123 0.00098 2.16149 D27 -2.01882 0.00033 0.00000 0.01822 0.01820 -2.00062 D28 2.30509 -0.00218 0.00000 0.00950 0.00923 2.31431 D29 -1.92913 -0.00138 0.00000 0.00191 0.00174 -1.92739 D30 0.17473 -0.00105 0.00000 0.01890 0.01896 0.19369 D31 -1.93425 -0.00121 0.00000 0.01752 0.01739 -1.91685 D32 0.11473 -0.00040 0.00000 0.00994 0.00990 0.12463 D33 2.21858 -0.00007 0.00000 0.02692 0.02713 2.24571 D34 0.66217 0.00447 0.00000 -0.06729 -0.06648 0.59569 D35 -1.47215 0.00572 0.00000 -0.04947 -0.04788 -1.52003 D36 2.72289 0.00303 0.00000 -0.05703 -0.05604 2.66685 D37 -2.30460 0.00050 0.00000 0.05181 0.05222 -2.25238 D38 1.91273 0.00499 0.00000 0.06271 0.06232 1.97505 D39 0.01714 0.00508 0.00000 0.05871 0.05885 0.07599 D40 -1.53547 0.00688 0.00000 -0.02230 -0.02149 -1.55696 D41 -3.13466 0.00177 0.00000 0.02086 0.02115 -3.11351 D42 0.10828 0.00004 0.00000 -0.00057 -0.00025 0.10803 D43 1.54130 -0.00140 0.00000 -0.03281 -0.03446 1.50684 D44 -2.00624 0.00744 0.00000 -0.14562 -0.14594 -2.15218 D45 -3.12062 -0.00011 0.00000 -0.02372 -0.02444 3.13813 D46 -0.38498 0.00872 0.00000 -0.13653 -0.13592 -0.52090 D47 -0.10101 0.00113 0.00000 0.00080 0.00031 -0.10070 D48 2.63463 0.00997 0.00000 -0.11201 -0.11117 2.52347 D49 -0.07669 -0.00117 0.00000 0.00072 0.00073 -0.07596 D50 3.11526 -0.00029 0.00000 -0.00360 -0.00366 3.11161 D51 0.05222 -0.00187 0.00000 -0.00050 -0.00005 0.05218 D52 2.91621 0.00503 0.00000 -0.07063 -0.06955 2.84666 D53 -2.67193 -0.00823 0.00000 0.12111 0.12127 -2.55066 D54 0.19206 -0.00133 0.00000 0.05098 0.05177 0.24383 D55 0.01245 0.00201 0.00000 -0.00016 -0.00047 0.01198 D56 -2.87620 -0.00428 0.00000 0.06790 0.06797 -2.80823 D57 3.08983 0.00086 0.00000 0.00514 0.00492 3.09475 D58 0.20118 -0.00543 0.00000 0.07319 0.07336 0.27454 Item Value Threshold Converged? Maximum Force 0.042360 0.000450 NO RMS Force 0.006255 0.000300 NO Maximum Displacement 0.172704 0.001800 NO RMS Displacement 0.046273 0.001200 NO Predicted change in Energy=-6.831960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016982 -0.002969 0.013264 2 1 0 0.080105 -0.191602 1.096573 3 6 0 1.145768 0.259463 -0.725746 4 1 0 2.131432 0.334563 -0.242153 5 6 0 1.066258 0.191891 -2.132549 6 1 0 1.987374 0.222242 -2.733770 7 6 0 -0.137719 -0.175851 -2.702053 8 1 0 -0.209831 -0.433923 -3.771687 9 6 0 -1.344589 0.279193 -0.521723 10 6 0 -1.406759 0.270954 -2.044895 11 1 0 -1.749204 1.240446 -0.115123 12 1 0 -2.006640 -0.562580 -0.147566 13 1 0 -2.204404 -0.494077 -2.281905 14 1 0 -1.651079 1.289837 -2.437319 15 8 0 -2.367400 -2.294445 -3.511178 16 6 0 -1.786876 -2.273237 -2.440045 17 8 0 -2.532740 -2.560775 -1.285228 18 6 0 -0.340582 -2.103423 -2.051286 19 6 0 -1.670491 -2.441363 -0.170344 20 6 0 -0.294120 -2.164130 -0.658044 21 1 0 0.452257 -2.428338 -2.700699 22 8 0 -2.182182 -2.630577 0.921071 23 1 0 0.573781 -2.332889 -0.031113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101420 0.000000 3 C 1.374469 2.158691 0.000000 4 H 2.156401 2.505390 1.100471 0.000000 5 C 2.396553 3.398058 1.410667 2.174522 0.000000 6 H 3.388120 4.298891 2.177577 2.498303 1.100382 7 C 2.725209 3.804899 2.396377 3.385362 1.381712 8 H 3.816152 4.882903 3.405318 4.304613 2.169521 9 C 1.489866 2.206871 2.498778 3.487685 2.900787 10 C 2.517556 3.506215 2.873270 3.971488 2.475833 11 H 2.163788 2.620179 3.117059 3.986991 3.618882 12 H 2.105725 2.457643 3.308734 4.235263 3.735250 13 H 3.231647 4.089570 3.770027 4.862787 3.345159 14 H 3.234057 4.204765 3.437077 4.476459 2.946572 15 O 4.832993 5.625264 5.159789 6.151235 4.457857 16 C 3.798255 4.508491 4.237191 5.194659 3.783092 17 O 3.837907 4.255927 4.668852 5.587977 4.609546 18 C 2.966837 3.706893 3.090230 3.915046 2.693375 19 C 2.971033 3.119470 3.941350 4.708029 4.274819 20 C 2.284306 2.666382 2.819869 3.507097 3.094452 21 H 3.665715 4.422755 3.406709 4.061736 2.750526 22 O 3.544680 3.331267 4.705272 5.362127 5.276674 23 H 2.395938 2.469920 2.744080 3.096145 3.321609 6 7 8 9 10 6 H 0.000000 7 C 2.162291 0.000000 8 H 2.517048 1.102687 0.000000 9 C 3.999796 2.533267 3.515463 0.000000 10 C 3.463677 1.497316 2.216146 1.524463 0.000000 11 H 4.675047 3.360802 4.306234 1.119395 2.186596 12 H 4.822504 3.188704 4.047139 1.134410 2.157428 13 H 4.276482 2.132834 2.490260 2.106056 1.130347 14 H 3.803416 2.123342 2.613251 2.187429 1.118843 15 O 5.089414 3.180346 2.860859 4.075119 3.107103 16 C 4.534165 2.680932 2.764674 3.223426 2.602603 17 O 5.502262 3.664885 4.012716 3.171759 3.140639 18 C 3.360637 2.044550 2.400855 3.004072 2.602776 19 C 5.200569 3.727129 4.374131 2.762445 3.307591 20 C 3.899824 2.855817 3.563075 2.663061 3.015122 21 H 3.063210 2.328470 2.358616 3.912456 3.342484 22 O 6.235514 4.830377 5.544136 3.354098 4.221033 23 H 3.978856 3.506133 4.267554 3.277775 3.841596 11 12 13 14 15 11 H 0.000000 12 H 1.821601 0.000000 13 H 2.812601 2.144576 0.000000 14 H 2.324793 2.966621 1.874212 0.000000 15 O 4.940730 3.800446 2.186093 3.809641 0.000000 16 C 4.213390 2.868816 1.834325 3.565662 1.218517 17 O 4.053684 2.358779 2.317846 4.114833 2.247915 18 C 4.112713 2.962111 2.473259 3.657955 2.505147 19 C 3.683065 1.908754 2.921588 4.365937 3.415910 20 C 3.742082 2.399642 3.012505 4.115464 3.529284 21 H 4.999161 4.005711 3.312793 4.279978 2.936880 22 O 4.030631 2.334398 3.850218 5.189460 4.448834 23 H 4.262868 3.131474 4.020647 4.885076 4.556629 16 17 18 19 20 16 C 0.000000 17 O 1.404490 0.000000 18 C 1.507228 2.366764 0.000000 19 C 2.278893 1.414461 2.328262 0.000000 20 C 2.327177 2.358412 1.395338 1.486306 0.000000 21 H 2.259582 3.306252 1.075128 3.302866 2.190736 22 O 3.403096 2.235066 3.536141 1.220171 2.505186 23 H 3.373309 3.357857 2.229308 2.251201 1.083869 21 22 23 21 H 0.000000 22 O 4.483123 0.000000 23 H 2.674055 2.930973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445775 -1.406017 0.239045 2 1 0 1.299655 -2.492257 0.130154 3 6 0 2.458003 -0.758312 -0.428066 4 1 0 3.174167 -1.319081 -1.047487 5 6 0 2.425963 0.649789 -0.506849 6 1 0 3.120425 1.175150 -1.179574 7 6 0 1.352706 1.311591 0.058188 8 1 0 1.172398 2.381623 -0.137871 9 6 0 0.725684 -0.761136 1.372755 10 6 0 0.754096 0.761997 1.315792 11 1 0 1.110350 -1.126745 2.358356 12 1 0 -0.356906 -1.087018 1.279555 13 1 0 -0.336981 1.056761 1.334511 14 1 0 1.332447 1.180326 2.177372 15 8 0 -1.675494 2.281825 0.115248 16 6 0 -1.310243 1.167640 -0.216363 17 8 0 -2.094686 0.074490 0.186460 18 6 0 -0.200404 0.665031 -1.103706 19 6 0 -1.465044 -1.105247 -0.274485 20 6 0 -0.282449 -0.727843 -1.091886 21 1 0 0.153022 1.246123 -1.936366 22 8 0 -2.012696 -2.153318 0.026249 23 1 0 0.169918 -1.423807 -1.788859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694481 0.9014054 0.6729905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5885472695 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.217099276866E-01 A.U. after 15 cycles Convg = 0.4078D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007740945 0.006674210 0.003870059 2 1 -0.000018825 0.001088181 0.000405370 3 6 0.004645394 -0.002998508 -0.006587596 4 1 0.000018172 0.001276144 -0.000355368 5 6 0.009618568 -0.005006847 0.007181299 6 1 0.000146380 0.001387545 0.000443229 7 6 -0.009360368 0.011792088 -0.002763546 8 1 -0.000265833 0.004413663 -0.002167696 9 6 0.003721790 -0.001481100 -0.000125295 10 6 0.003177937 0.002822165 0.006309115 11 1 0.002286613 0.000971420 0.000274378 12 1 -0.008040406 0.021046051 0.003277967 13 1 -0.009925185 0.027385324 -0.006782440 14 1 -0.004459913 -0.001161517 -0.000400304 15 8 -0.005650103 -0.005009458 -0.006356822 16 6 0.012959599 -0.027984792 -0.000094110 17 8 -0.003823463 0.001342312 -0.000370208 18 6 -0.007447146 -0.009529272 0.007297915 19 6 0.004234983 -0.012934740 0.000041665 20 6 0.003474645 -0.003745704 0.003634653 21 1 0.009647618 -0.004594882 -0.010742669 22 8 -0.000552682 -0.002016855 0.001586422 23 1 0.003353169 -0.003735427 0.002423982 ------------------------------------------------------------------- Cartesian Forces: Max 0.027984792 RMS 0.007515667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032588944 RMS 0.004462561 Search for a saddle point. Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01630 0.01005 0.01138 0.01248 0.01336 Eigenvalues --- 0.01593 0.01843 0.02131 0.02292 0.02819 Eigenvalues --- 0.03099 0.03330 0.03453 0.04001 0.04673 Eigenvalues --- 0.05406 0.06080 0.07252 0.07571 0.08361 Eigenvalues --- 0.09181 0.09973 0.10221 0.10639 0.10835 Eigenvalues --- 0.11303 0.11359 0.11619 0.12680 0.13664 Eigenvalues --- 0.15964 0.16321 0.16697 0.18508 0.20735 Eigenvalues --- 0.21895 0.22604 0.25158 0.28252 0.30888 Eigenvalues --- 0.32539 0.33286 0.34920 0.35492 0.35676 Eigenvalues --- 0.36595 0.36685 0.38230 0.39124 0.40497 Eigenvalues --- 0.42344 0.46137 0.47023 0.49267 0.51465 Eigenvalues --- 0.68164 0.71287 0.72441 0.84214 0.94102 Eigenvalues --- 1.21103 1.22877 1.95927 Eigenvectors required to have negative eigenvalues: D44 D46 D53 D48 D19 1 -0.29406 -0.28056 0.26185 -0.25235 -0.22606 D52 D16 D21 D56 D58 1 -0.22111 0.22050 -0.21152 0.20845 0.20597 RFO step: Lambda0=4.446262336D-05 Lambda=-1.78937311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.03045049 RMS(Int)= 0.00048113 Iteration 2 RMS(Cart)= 0.00070512 RMS(Int)= 0.00019327 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00019327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08138 0.00021 0.00000 0.00024 0.00024 2.08162 R2 2.59737 0.00634 0.00000 0.00601 0.00607 2.60344 R3 2.81544 -0.00099 0.00000 -0.00387 -0.00384 2.81160 R4 4.52767 0.00400 0.00000 0.07884 0.07879 4.60645 R5 2.07959 -0.00005 0.00000 -0.00061 -0.00061 2.07898 R6 2.66577 -0.00326 0.00000 -0.00220 -0.00217 2.66360 R7 2.07942 -0.00008 0.00000 -0.00176 -0.00176 2.07767 R8 2.61106 0.00850 0.00000 0.00730 0.00726 2.61832 R9 2.08378 0.00109 0.00000 0.00226 0.00226 2.08603 R10 2.82952 0.00134 0.00000 -0.00620 -0.00624 2.82328 R11 4.40017 0.01183 0.00000 0.12081 0.12089 4.52106 R12 2.88082 0.00369 0.00000 0.00624 0.00621 2.88703 R13 2.11535 0.00011 0.00000 0.00286 0.00286 2.11821 R14 2.14372 0.00375 0.00000 -0.01383 -0.01382 2.12990 R15 2.13605 0.00568 0.00000 -0.00946 -0.00948 2.12657 R16 2.11431 0.00006 0.00000 0.00150 0.00150 2.11581 R17 3.60702 0.02179 0.00000 0.17380 0.17381 3.78083 R18 3.46637 0.03259 0.00000 0.17546 0.17542 3.64179 R19 2.30266 0.00837 0.00000 -0.00093 -0.00093 2.30173 R20 2.65410 0.00161 0.00000 0.00235 0.00235 2.65645 R21 2.84825 0.00168 0.00000 -0.01342 -0.01340 2.83485 R22 2.67294 0.00457 0.00000 -0.00359 -0.00364 2.66930 R23 2.63681 0.00512 0.00000 0.00518 0.00522 2.64202 R24 2.03170 0.00933 0.00000 0.02393 0.02390 2.05559 R25 2.80871 0.00214 0.00000 -0.00212 -0.00214 2.80657 R26 2.30579 0.00196 0.00000 -0.00124 -0.00124 2.30455 R27 2.04822 0.00336 0.00000 0.00487 0.00489 2.05311 A1 2.11118 -0.00056 0.00000 -0.00549 -0.00548 2.10569 A2 2.02416 -0.00057 0.00000 -0.00013 -0.00013 2.02403 A3 2.11917 0.00134 0.00000 0.00481 0.00478 2.12396 A4 2.10869 0.00019 0.00000 -0.00088 -0.00099 2.10770 A5 2.07232 0.00064 0.00000 0.00248 0.00242 2.07474 A6 2.08517 -0.00046 0.00000 0.00289 0.00276 2.08793 A7 2.09021 0.00007 0.00000 0.00569 0.00549 2.09571 A8 2.06338 -0.00064 0.00000 -0.00417 -0.00446 2.05892 A9 2.10778 0.00111 0.00000 0.00645 0.00622 2.11400 A10 2.11658 -0.00019 0.00000 -0.01008 -0.01003 2.10655 A11 2.06940 0.00166 0.00000 0.02219 0.02211 2.09151 A12 2.02656 -0.00128 0.00000 -0.01292 -0.01284 2.01372 A13 1.97689 0.00075 0.00000 0.00396 0.00378 1.98068 A14 1.94178 -0.00055 0.00000 -0.01508 -0.01512 1.92666 A15 1.84875 -0.00066 0.00000 0.01741 0.01738 1.86613 A16 1.93138 -0.00101 0.00000 -0.00878 -0.00881 1.92258 A17 1.87731 0.00209 0.00000 0.00677 0.00663 1.88394 A18 1.88226 -0.00056 0.00000 -0.00251 -0.00242 1.87984 A19 1.98840 -0.00073 0.00000 -0.00324 -0.00352 1.98488 A20 1.87978 -0.00160 0.00000 0.01342 0.01338 1.89316 A21 1.87851 0.00169 0.00000 -0.00437 -0.00429 1.87422 A22 1.81516 0.00230 0.00000 0.01146 0.01153 1.82669 A23 1.93310 -0.00136 0.00000 -0.00899 -0.00901 1.92409 A24 1.97002 -0.00040 0.00000 -0.00758 -0.00758 1.96245 A25 2.11053 -0.00517 0.00000 -0.03340 -0.03344 2.07709 A26 1.55502 0.00237 0.00000 -0.02618 -0.02599 1.52903 A27 1.57760 -0.00358 0.00000 -0.02583 -0.02576 1.55185 A28 1.65781 -0.00009 0.00000 -0.00173 -0.00166 1.65615 A29 2.05580 -0.00048 0.00000 -0.02214 -0.02285 2.03295 A30 2.32657 0.00041 0.00000 0.03139 0.03092 2.35748 A31 1.89713 0.00011 0.00000 -0.00443 -0.00484 1.89229 A32 1.88291 -0.00079 0.00000 0.00570 0.00567 1.88858 A33 1.85938 0.00169 0.00000 0.00844 0.00850 1.86788 A34 2.11505 -0.00288 0.00000 -0.01412 -0.01422 2.10083 A35 2.17174 0.00300 0.00000 -0.00219 -0.00215 2.16959 A36 1.89824 0.00162 0.00000 -0.00040 -0.00050 1.89773 A37 2.02228 -0.00090 0.00000 -0.00165 -0.00166 2.02062 A38 2.36139 -0.00082 0.00000 0.00284 0.00283 2.36422 A39 1.88065 -0.00256 0.00000 -0.00535 -0.00549 1.87515 A40 2.22810 0.00168 0.00000 -0.00941 -0.00956 2.21855 A41 2.12078 0.00159 0.00000 0.00386 0.00361 2.12440 D1 -0.05178 -0.00044 0.00000 -0.01273 -0.01275 -0.06453 D2 2.89170 0.00167 0.00000 0.01345 0.01346 2.90516 D3 2.82454 0.00043 0.00000 -0.01644 -0.01649 2.80805 D4 -0.51516 0.00254 0.00000 0.00974 0.00971 -0.50545 D5 -2.95233 -0.00149 0.00000 -0.00384 -0.00388 -2.95621 D6 1.14211 -0.00028 0.00000 0.01696 0.01691 1.15902 D7 -0.89875 0.00105 0.00000 0.01763 0.01770 -0.88105 D8 0.44202 -0.00230 0.00000 0.00052 0.00052 0.44254 D9 -1.74672 -0.00109 0.00000 0.02131 0.02131 -1.72541 D10 2.49560 0.00024 0.00000 0.02199 0.02210 2.51771 D11 -2.95407 -0.00244 0.00000 -0.03022 -0.03034 -2.98441 D12 -0.03354 0.00042 0.00000 0.01044 0.01032 -0.02321 D13 -0.00786 -0.00029 0.00000 -0.00484 -0.00487 -0.01274 D14 2.91267 0.00258 0.00000 0.03582 0.03580 2.94846 D15 -2.93303 -0.00288 0.00000 -0.03791 -0.03797 -2.97100 D16 0.61879 -0.00313 0.00000 -0.03290 -0.03302 0.58576 D17 -0.01481 -0.00013 0.00000 0.00306 0.00303 -0.01178 D18 -2.74619 -0.00038 0.00000 0.00807 0.00798 -2.73821 D19 -0.64242 0.00315 0.00000 0.04107 0.04110 -0.60133 D20 -2.64608 0.00175 0.00000 0.02026 0.02027 -2.62581 D21 1.50819 0.00217 0.00000 0.02414 0.02416 1.53235 D22 2.88855 0.00271 0.00000 0.04570 0.04569 2.93425 D23 0.88489 0.00130 0.00000 0.02490 0.02487 0.90976 D24 -1.24402 0.00172 0.00000 0.02878 0.02875 -1.21526 D25 0.12000 -0.00046 0.00000 -0.02650 -0.02640 0.09360 D26 2.16149 -0.00132 0.00000 -0.00480 -0.00475 2.15674 D27 -2.00062 -0.00113 0.00000 -0.01171 -0.01167 -2.01229 D28 2.31431 -0.00142 0.00000 -0.05061 -0.05054 2.26377 D29 -1.92739 -0.00227 0.00000 -0.02891 -0.02889 -1.95628 D30 0.19369 -0.00208 0.00000 -0.03581 -0.03582 0.15788 D31 -1.91685 -0.00142 0.00000 -0.05450 -0.05445 -1.97130 D32 0.12463 -0.00227 0.00000 -0.03279 -0.03280 0.09183 D33 2.24571 -0.00208 0.00000 -0.03970 -0.03972 2.20599 D34 0.59569 -0.00093 0.00000 0.01281 0.01274 0.60844 D35 -1.52003 -0.00051 0.00000 0.00403 0.00394 -1.51609 D36 2.66685 -0.00011 0.00000 0.01169 0.01163 2.67848 D37 -2.25238 -0.00532 0.00000 -0.02515 -0.02499 -2.27738 D38 1.97505 -0.00489 0.00000 -0.00339 -0.00360 1.97145 D39 0.07599 -0.00466 0.00000 0.00356 0.00359 0.07959 D40 -1.55696 0.00114 0.00000 -0.02268 -0.02273 -1.57969 D41 -3.11351 0.00035 0.00000 0.02051 0.01915 -3.09436 D42 0.10803 -0.00017 0.00000 -0.03348 -0.03326 0.07476 D43 1.50684 -0.00249 0.00000 0.00131 0.00135 1.50819 D44 -2.15218 0.00175 0.00000 -0.01190 -0.01164 -2.16382 D45 3.13813 0.00075 0.00000 -0.03198 -0.03270 3.10543 D46 -0.52090 0.00500 0.00000 -0.04518 -0.04568 -0.56658 D47 -0.10070 0.00132 0.00000 0.02973 0.02964 -0.07106 D48 2.52347 0.00557 0.00000 0.01652 0.01666 2.54012 D49 -0.07596 -0.00117 0.00000 0.02489 0.02465 -0.05131 D50 3.11161 0.00053 0.00000 0.01063 0.01060 3.12221 D51 0.05218 -0.00206 0.00000 -0.01356 -0.01372 0.03845 D52 2.84666 0.00030 0.00000 -0.04656 -0.04642 2.80024 D53 -2.55066 -0.00424 0.00000 0.00452 0.00425 -2.54641 D54 0.24383 -0.00188 0.00000 -0.02848 -0.02844 0.21538 D55 0.01198 0.00210 0.00000 -0.00607 -0.00586 0.00612 D56 -2.80823 -0.00018 0.00000 0.02750 0.02771 -2.78052 D57 3.09475 -0.00005 0.00000 0.01197 0.01196 3.10671 D58 0.27454 -0.00233 0.00000 0.04554 0.04554 0.32008 Item Value Threshold Converged? Maximum Force 0.032589 0.000450 NO RMS Force 0.004463 0.000300 NO Maximum Displacement 0.134229 0.001800 NO RMS Displacement 0.030580 0.001200 NO Predicted change in Energy=-9.420021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004449 -0.003666 0.010234 2 1 0 0.067312 -0.185873 1.094784 3 6 0 1.142436 0.233648 -0.729139 4 1 0 2.125809 0.305281 -0.241105 5 6 0 1.064931 0.175528 -2.135323 6 1 0 1.982524 0.213853 -2.739765 7 6 0 -0.155628 -0.147427 -2.706024 8 1 0 -0.233407 -0.362892 -3.785876 9 6 0 -1.351102 0.301810 -0.521570 10 6 0 -1.423159 0.290635 -2.047578 11 1 0 -1.713641 1.285537 -0.124982 12 1 0 -2.043242 -0.499548 -0.135421 13 1 0 -2.227704 -0.458140 -2.289262 14 1 0 -1.663044 1.314642 -2.431576 15 8 0 -2.358500 -2.331595 -3.503565 16 6 0 -1.755216 -2.319930 -2.445505 17 8 0 -2.511601 -2.581302 -1.289800 18 6 0 -0.324134 -2.123076 -2.040946 19 6 0 -1.660172 -2.462978 -0.168942 20 6 0 -0.282102 -2.179441 -0.644616 21 1 0 0.481937 -2.453311 -2.692441 22 8 0 -2.185049 -2.643059 0.917007 23 1 0 0.587640 -2.370285 -0.022107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101545 0.000000 3 C 1.377681 2.158376 0.000000 4 H 2.158422 2.502648 1.100150 0.000000 5 C 2.400030 3.399919 1.409517 2.174938 0.000000 6 H 3.394494 4.304834 2.179165 2.504434 1.099453 7 C 2.724766 3.807535 2.395467 3.389059 1.385555 8 H 3.820480 4.893119 3.404768 4.310192 2.167926 9 C 1.487834 2.205070 2.503091 3.488206 2.908154 10 C 2.521759 3.510414 2.885101 3.982302 2.492296 11 H 2.152245 2.612407 3.103007 3.964310 3.604726 12 H 2.111907 2.462972 3.322442 4.247341 3.757136 13 H 3.236778 4.097926 3.777618 4.871430 3.356587 14 H 3.237422 4.204865 3.455077 4.491367 2.971059 15 O 4.832138 5.624366 5.151161 6.140503 4.458433 16 C 3.806856 4.517682 4.226471 5.178172 3.778459 17 O 3.829465 4.251483 4.646534 5.562166 4.594192 18 C 2.967693 3.706587 3.070149 3.890831 2.687376 19 C 2.975111 3.125126 3.929406 4.690642 4.272535 20 C 2.290183 2.668692 2.803472 3.483490 3.095575 21 H 3.678751 4.433539 3.392722 4.039950 2.749738 22 O 3.547187 3.338037 4.696531 5.349526 5.274800 23 H 2.437631 2.507956 2.754662 3.093959 3.342851 6 7 8 9 10 6 H 0.000000 7 C 2.168722 0.000000 8 H 2.517406 1.103882 0.000000 9 C 4.005145 2.530378 3.513796 0.000000 10 C 3.476161 1.494017 2.205513 1.527749 0.000000 11 H 4.652659 3.338048 4.279083 1.120908 2.184166 12 H 4.847509 3.208594 4.076763 1.127095 2.159916 13 H 4.287254 2.136289 2.495225 2.114400 1.125330 14 H 3.820587 2.117846 2.586911 2.184321 1.119638 15 O 5.089910 3.203015 2.910586 4.103896 3.141791 16 C 4.525190 2.710410 2.818244 3.276943 2.661515 17 O 5.487482 3.671518 4.042513 3.201448 3.163377 18 C 3.357121 2.091390 2.480174 3.040269 2.652151 19 C 5.200365 3.749962 4.419076 2.804269 3.341831 20 C 3.904618 2.897323 3.629013 2.704534 3.061306 21 H 3.060681 2.392442 2.465192 3.957702 3.402129 22 O 6.237195 4.844903 5.578995 3.381897 4.239788 23 H 4.001143 3.563279 4.343927 3.338903 3.902095 11 12 13 14 15 11 H 0.000000 12 H 1.815289 0.000000 13 H 2.826442 2.162122 0.000000 14 H 2.307332 2.950960 1.865972 0.000000 15 O 4.991423 3.847100 2.236397 3.863659 0.000000 16 C 4.287884 2.955205 1.927153 3.635768 1.218023 17 O 4.116550 2.426036 2.363755 4.147539 2.233058 18 C 4.149734 3.036808 2.541113 3.709876 2.514236 19 C 3.749154 2.000731 2.972747 4.403400 3.409491 20 C 3.784890 2.486551 3.074590 4.160390 3.536689 21 H 5.038987 4.090486 3.389014 4.343555 2.956488 22 O 4.091678 2.392144 3.880187 5.210460 4.434924 23 H 4.321055 3.230176 4.089310 4.944675 4.560898 16 17 18 19 20 16 C 0.000000 17 O 1.405734 0.000000 18 C 1.500139 2.357797 0.000000 19 C 2.283031 1.412534 2.324851 0.000000 20 C 2.330880 2.355509 1.398099 1.485172 0.000000 21 H 2.254689 3.308331 1.087773 3.310101 2.202805 22 O 3.405240 2.231692 3.533112 1.219513 2.504958 23 H 3.371108 3.355126 2.228936 2.254510 1.086458 21 22 23 21 H 0.000000 22 O 4.491875 0.000000 23 H 2.673714 2.940093 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440017 -1.406807 0.233981 2 1 0 1.293123 -2.493584 0.130352 3 6 0 2.433338 -0.762114 -0.470071 4 1 0 3.134694 -1.328706 -1.100469 5 6 0 2.413217 0.645452 -0.541428 6 1 0 3.103704 1.172912 -1.215084 7 6 0 1.371208 1.312843 0.081926 8 1 0 1.219410 2.394567 -0.077398 9 6 0 0.758616 -0.764621 1.390241 10 6 0 0.782671 0.762108 1.339862 11 1 0 1.201248 -1.126267 2.354464 12 1 0 -0.318279 -1.096026 1.361793 13 1 0 -0.299742 1.065835 1.389841 14 1 0 1.380523 1.168545 2.194830 15 8 0 -1.682319 2.279265 0.118016 16 6 0 -1.316037 1.175433 -0.243882 17 8 0 -2.086917 0.084478 0.193896 18 6 0 -0.211898 0.655891 -1.116447 19 6 0 -1.476228 -1.101824 -0.269785 20 6 0 -0.298588 -0.739409 -1.098973 21 1 0 0.137395 1.237898 -1.966455 22 8 0 -2.025422 -2.141882 0.052516 23 1 0 0.127293 -1.431774 -1.819838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589801 0.8941107 0.6727973 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4816012889 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.325246976019E-01 A.U. after 14 cycles Convg = 0.9849D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002182560 0.005338770 0.001789896 2 1 -0.000116372 0.000918270 0.000345753 3 6 0.000892758 -0.002399089 -0.002054606 4 1 0.000148118 0.000261001 -0.000283726 5 6 -0.000176931 -0.003568141 0.003805366 6 1 0.000116375 0.000046485 0.000278610 7 6 -0.001552044 0.011790738 -0.003811899 8 1 0.000134461 0.001261442 -0.000176598 9 6 0.003987454 0.000679931 -0.002920196 10 6 0.005960153 0.001670594 0.009863725 11 1 0.001771725 0.000630218 0.000398223 12 1 -0.007576686 0.014045015 0.003518278 13 1 -0.009222919 0.020968911 -0.007148097 14 1 -0.004352336 -0.001036549 -0.000730334 15 8 -0.002533924 -0.004585684 -0.007568714 16 6 0.008008640 -0.017846630 0.003888442 17 8 -0.004452919 -0.000240994 0.001187909 18 6 0.000044796 -0.014600413 0.003136920 19 6 0.003214826 -0.008619062 -0.000779684 20 6 0.003159365 -0.003412948 -0.002452146 21 1 0.003624753 0.001480792 -0.005010513 22 8 -0.000552716 -0.001694320 0.002767951 23 1 0.001655983 -0.001088338 0.001955440 ------------------------------------------------------------------- Cartesian Forces: Max 0.020968911 RMS 0.005594611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025266964 RMS 0.003424081 Search for a saddle point. Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01700 0.00967 0.01094 0.01284 0.01436 Eigenvalues --- 0.01798 0.01873 0.02234 0.02341 0.02831 Eigenvalues --- 0.02909 0.03359 0.03484 0.03989 0.04688 Eigenvalues --- 0.05160 0.05624 0.06822 0.07349 0.08281 Eigenvalues --- 0.09151 0.09859 0.10244 0.10666 0.10860 Eigenvalues --- 0.11011 0.11366 0.11429 0.12218 0.13524 Eigenvalues --- 0.15942 0.16298 0.16745 0.18305 0.20625 Eigenvalues --- 0.21887 0.22615 0.25016 0.28251 0.30884 Eigenvalues --- 0.32542 0.33274 0.34911 0.35443 0.35674 Eigenvalues --- 0.36598 0.36691 0.38109 0.39078 0.40484 Eigenvalues --- 0.42349 0.46132 0.47026 0.49168 0.51345 Eigenvalues --- 0.68165 0.71047 0.72493 0.84196 0.93804 Eigenvalues --- 1.20984 1.22774 1.95369 Eigenvectors required to have negative eigenvalues: D44 D19 D53 D48 D16 1 -0.28132 -0.25934 0.25870 -0.25620 0.24528 D46 D21 D20 D4 D56 1 -0.24358 -0.24044 -0.20484 -0.19619 0.18129 RFO step: Lambda0=3.629205651D-03 Lambda=-1.60274026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.03968099 RMS(Int)= 0.00083515 Iteration 2 RMS(Cart)= 0.00194869 RMS(Int)= 0.00026514 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00026513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08162 0.00018 0.00000 0.00028 0.00028 2.08190 R2 2.60344 0.00062 0.00000 0.01542 0.01543 2.61887 R3 2.81160 -0.00072 0.00000 -0.00044 -0.00053 2.81106 R4 4.60645 0.00312 0.00000 0.02900 0.02883 4.63529 R5 2.07898 0.00002 0.00000 -0.00019 -0.00019 2.07879 R6 2.66360 -0.00136 0.00000 -0.02138 -0.02136 2.64225 R7 2.07767 -0.00005 0.00000 0.00041 0.00041 2.07808 R8 2.61832 0.00064 0.00000 0.01662 0.01663 2.63495 R9 2.08603 -0.00008 0.00000 0.00038 0.00038 2.08642 R10 2.82328 0.00087 0.00000 0.00535 0.00546 2.82874 R11 4.52106 0.00777 0.00000 0.07743 0.07762 4.59867 R12 2.88703 0.00188 0.00000 -0.00585 -0.00588 2.88115 R13 2.11821 0.00012 0.00000 0.00108 0.00108 2.11929 R14 2.12990 0.00509 0.00000 -0.00404 -0.00398 2.12592 R15 2.12657 0.00644 0.00000 -0.00485 -0.00491 2.12166 R16 2.11581 0.00023 0.00000 0.00021 0.00021 2.11602 R17 3.78083 0.01605 0.00000 0.16945 0.16956 3.95040 R18 3.64179 0.02527 0.00000 0.20470 0.20457 3.84636 R19 2.30173 0.00787 0.00000 0.00190 0.00190 2.30363 R20 2.65645 0.00306 0.00000 -0.00094 -0.00113 2.65532 R21 2.83485 0.00095 0.00000 -0.00898 -0.00903 2.82582 R22 2.66930 0.00369 0.00000 0.00333 0.00323 2.67254 R23 2.64202 -0.00032 0.00000 0.01790 0.01809 2.66011 R24 2.05559 0.00146 0.00000 0.01051 0.01041 2.06600 R25 2.80657 0.00270 0.00000 0.00206 0.00219 2.80876 R26 2.30455 0.00295 0.00000 0.00135 0.00135 2.30590 R27 2.05311 0.00153 0.00000 0.00341 0.00348 2.05659 A1 2.10569 0.00015 0.00000 -0.00251 -0.00265 2.10305 A2 2.02403 -0.00004 0.00000 0.00174 0.00160 2.02563 A3 2.12396 0.00004 0.00000 -0.01033 -0.01113 2.11283 A4 2.10770 0.00020 0.00000 -0.00031 -0.00011 2.10759 A5 2.07474 0.00026 0.00000 -0.01223 -0.01270 2.06205 A6 2.08793 -0.00029 0.00000 0.01100 0.01122 2.09915 A7 2.09571 -0.00079 0.00000 0.00770 0.00790 2.10361 A8 2.05892 0.00134 0.00000 -0.00416 -0.00463 2.05429 A9 2.11400 -0.00036 0.00000 -0.00551 -0.00530 2.10871 A10 2.10655 0.00029 0.00000 -0.00444 -0.00468 2.10187 A11 2.09151 0.00000 0.00000 -0.01414 -0.01504 2.07647 A12 2.01372 0.00019 0.00000 -0.00071 -0.00099 2.01273 A13 1.98068 0.00092 0.00000 -0.00238 -0.00289 1.97778 A14 1.92666 -0.00061 0.00000 -0.00520 -0.00509 1.92157 A15 1.86613 -0.00075 0.00000 0.00073 0.00090 1.86703 A16 1.92258 -0.00069 0.00000 0.00193 0.00205 1.92462 A17 1.88394 0.00156 0.00000 0.00524 0.00538 1.88932 A18 1.87984 -0.00043 0.00000 0.00003 -0.00002 1.87982 A19 1.98488 -0.00052 0.00000 -0.01293 -0.01332 1.97156 A20 1.89316 -0.00099 0.00000 -0.00839 -0.00824 1.88492 A21 1.87422 0.00153 0.00000 0.01162 0.01182 1.88604 A22 1.82669 0.00206 0.00000 0.01894 0.01918 1.84587 A23 1.92409 -0.00102 0.00000 0.00380 0.00385 1.92794 A24 1.96245 -0.00117 0.00000 -0.01434 -0.01450 1.94795 A25 2.07709 -0.00296 0.00000 -0.07388 -0.07385 2.00325 A26 1.52903 0.00305 0.00000 -0.01380 -0.01365 1.51538 A27 1.55185 -0.00302 0.00000 -0.03367 -0.03363 1.51821 A28 1.65615 -0.00039 0.00000 0.02414 0.02431 1.68046 A29 2.03295 0.00169 0.00000 0.00897 0.00870 2.04166 A30 2.35748 -0.00328 0.00000 -0.01739 -0.01741 2.34007 A31 1.89229 0.00158 0.00000 0.00904 0.00912 1.90141 A32 1.88858 -0.00295 0.00000 -0.00493 -0.00507 1.88351 A33 1.86788 0.00057 0.00000 -0.00306 -0.00297 1.86491 A34 2.10083 -0.00089 0.00000 -0.00942 -0.00996 2.09086 A35 2.16959 0.00269 0.00000 -0.00922 -0.00969 2.15990 A36 1.89773 0.00128 0.00000 0.00444 0.00466 1.90239 A37 2.02062 -0.00003 0.00000 -0.00006 -0.00019 2.02043 A38 2.36422 -0.00129 0.00000 -0.00407 -0.00420 2.36001 A39 1.87515 -0.00052 0.00000 -0.00523 -0.00563 1.86953 A40 2.21855 0.00106 0.00000 -0.00151 -0.00301 2.21553 A41 2.12440 0.00038 0.00000 -0.02050 -0.02153 2.10287 D1 -0.06453 0.00011 0.00000 0.00003 -0.00002 -0.06455 D2 2.90516 0.00125 0.00000 -0.00912 -0.00911 2.89604 D3 2.80805 0.00079 0.00000 -0.04928 -0.04918 2.75887 D4 -0.50545 0.00193 0.00000 -0.05844 -0.05827 -0.56372 D5 -2.95621 -0.00103 0.00000 0.01160 0.01157 -2.94464 D6 1.15902 -0.00032 0.00000 0.01487 0.01494 1.17396 D7 -0.88105 0.00095 0.00000 0.01717 0.01713 -0.86391 D8 0.44254 -0.00170 0.00000 0.05925 0.05917 0.50171 D9 -1.72541 -0.00100 0.00000 0.06252 0.06254 -1.66287 D10 2.51771 0.00027 0.00000 0.06483 0.06473 2.58244 D11 -2.98441 -0.00106 0.00000 0.00967 0.00972 -2.97469 D12 -0.02321 0.00006 0.00000 -0.00300 -0.00298 -0.02619 D13 -0.01274 0.00011 0.00000 -0.00048 -0.00046 -0.01319 D14 2.94846 0.00123 0.00000 -0.01315 -0.01315 2.93531 D15 -2.97100 -0.00082 0.00000 0.00692 0.00693 -2.96406 D16 0.58576 -0.00222 0.00000 0.06056 0.06041 0.64618 D17 -0.01178 0.00027 0.00000 -0.00446 -0.00437 -0.01615 D18 -2.73821 -0.00112 0.00000 0.04918 0.04911 -2.68910 D19 -0.60133 0.00272 0.00000 -0.05398 -0.05379 -0.65511 D20 -2.62581 0.00111 0.00000 -0.06442 -0.06441 -2.69023 D21 1.53235 0.00218 0.00000 -0.04919 -0.04914 1.48320 D22 2.93425 0.00137 0.00000 -0.00244 -0.00232 2.93193 D23 0.90976 -0.00024 0.00000 -0.01288 -0.01295 0.89681 D24 -1.21526 0.00083 0.00000 0.00235 0.00232 -1.21294 D25 0.09360 -0.00044 0.00000 -0.00255 -0.00244 0.09116 D26 2.15674 -0.00060 0.00000 -0.00752 -0.00746 2.14928 D27 -2.01229 -0.00132 0.00000 -0.01142 -0.01128 -2.02357 D28 2.26377 -0.00111 0.00000 -0.00967 -0.00969 2.25408 D29 -1.95628 -0.00127 0.00000 -0.01464 -0.01471 -1.97099 D30 0.15788 -0.00199 0.00000 -0.01854 -0.01853 0.13935 D31 -1.97130 -0.00110 0.00000 -0.00552 -0.00541 -1.97672 D32 0.09183 -0.00126 0.00000 -0.01049 -0.01044 0.08139 D33 2.20599 -0.00198 0.00000 -0.01440 -0.01425 2.19173 D34 0.60844 -0.00127 0.00000 -0.02554 -0.02591 0.58252 D35 -1.51609 -0.00130 0.00000 -0.01657 -0.01658 -1.53268 D36 2.67848 -0.00072 0.00000 -0.02529 -0.02527 2.65321 D37 -2.27738 -0.00353 0.00000 0.02599 0.02623 -2.25115 D38 1.97145 -0.00527 0.00000 0.01453 0.01416 1.98561 D39 0.07959 -0.00659 0.00000 0.00808 0.00818 0.08777 D40 -1.57969 0.00205 0.00000 -0.02080 -0.02077 -1.60046 D41 -3.09436 0.00022 0.00000 0.01188 0.01225 -3.08211 D42 0.07476 0.00064 0.00000 -0.00647 -0.00647 0.06829 D43 1.50819 -0.00324 0.00000 -0.03052 -0.03027 1.47792 D44 -2.16382 0.00162 0.00000 -0.06903 -0.06884 -2.23265 D45 3.10543 0.00033 0.00000 -0.02780 -0.02767 3.07776 D46 -0.56658 0.00520 0.00000 -0.06631 -0.06623 -0.63281 D47 -0.07106 -0.00006 0.00000 -0.00376 -0.00370 -0.07476 D48 2.54012 0.00481 0.00000 -0.04228 -0.04227 2.49785 D49 -0.05131 -0.00107 0.00000 0.01416 0.01414 -0.03717 D50 3.12221 -0.00021 0.00000 0.00659 0.00642 3.12863 D51 0.03845 -0.00070 0.00000 0.01167 0.01154 0.04999 D52 2.80024 0.00188 0.00000 -0.06913 -0.06944 2.73080 D53 -2.54641 -0.00440 0.00000 0.05206 0.05200 -2.49441 D54 0.21538 -0.00182 0.00000 -0.02873 -0.02898 0.18640 D55 0.00612 0.00118 0.00000 -0.01622 -0.01612 -0.01001 D56 -2.78052 -0.00143 0.00000 0.05453 0.05400 -2.72652 D57 3.10671 0.00013 0.00000 -0.00633 -0.00609 3.10062 D58 0.32008 -0.00248 0.00000 0.06441 0.06404 0.38412 Item Value Threshold Converged? Maximum Force 0.025267 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.141149 0.001800 NO RMS Displacement 0.040755 0.001200 NO Predicted change in Energy=-5.719785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011027 -0.027630 0.003410 2 1 0 0.058265 -0.218939 1.086153 3 6 0 1.130576 0.224724 -0.740655 4 1 0 2.114445 0.297899 -0.254079 5 6 0 1.036252 0.164255 -2.134374 6 1 0 1.941469 0.201609 -2.757643 7 6 0 -0.197462 -0.178627 -2.686293 8 1 0 -0.284995 -0.403319 -3.763722 9 6 0 -1.358396 0.336931 -0.510885 10 6 0 -1.448142 0.320842 -2.032796 11 1 0 -1.663739 1.340491 -0.114209 12 1 0 -2.081152 -0.424855 -0.107267 13 1 0 -2.278413 -0.392729 -2.281788 14 1 0 -1.657141 1.349191 -2.423513 15 8 0 -2.285439 -2.339728 -3.532060 16 6 0 -1.706762 -2.338143 -2.459138 17 8 0 -2.482901 -2.593159 -1.315904 18 6 0 -0.285342 -2.129513 -2.044239 19 6 0 -1.644439 -2.467752 -0.183940 20 6 0 -0.261152 -2.167452 -0.637286 21 1 0 0.525331 -2.502299 -2.675986 22 8 0 -2.181803 -2.647987 0.896668 23 1 0 0.591306 -2.405403 -0.003970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101695 0.000000 3 C 1.385847 2.164235 0.000000 4 H 2.165618 2.508230 1.100050 0.000000 5 C 2.388249 3.387490 1.398216 2.171606 0.000000 6 H 3.389426 4.300940 2.174011 2.511380 1.099671 7 C 2.700381 3.781318 2.389955 3.389345 1.394358 8 H 3.795719 4.865502 3.396648 4.308900 2.173157 9 C 1.487551 2.206004 2.502072 3.482542 2.898254 10 C 2.516519 3.505491 2.885941 3.982008 2.491396 11 H 2.148732 2.614955 3.073364 3.921892 3.571351 12 H 2.110795 2.458406 3.337414 4.259926 3.764894 13 H 3.239825 4.102840 3.791773 4.887307 3.364367 14 H 3.239642 4.209442 3.444968 4.476217 2.956694 15 O 4.797738 5.596301 5.102697 6.087792 4.388290 16 C 3.778641 4.491707 4.191892 5.139322 3.727143 17 O 3.799038 4.226621 4.618289 5.533650 4.545070 18 C 2.947206 3.683437 3.040820 3.854346 2.648794 19 C 2.942334 3.093460 3.906413 4.667221 4.232937 20 C 2.247642 2.620873 2.769495 3.445035 3.059639 21 H 3.686574 4.425559 3.398306 4.028899 2.768555 22 O 3.518017 3.309695 4.680293 5.334811 5.239447 23 H 2.452889 2.500625 2.784077 3.112933 3.367454 6 7 8 9 10 6 H 0.000000 7 C 2.173637 0.000000 8 H 2.516997 1.104084 0.000000 9 C 3.994414 2.519120 3.504441 0.000000 10 C 3.468297 1.496906 2.207583 1.524640 0.000000 11 H 4.613277 3.327657 4.273260 1.121481 2.183379 12 H 4.857822 3.203169 4.073856 1.124990 2.159729 13 H 4.288016 2.130685 2.483939 2.124837 1.122733 14 H 3.791910 2.129305 2.598121 2.184505 1.119750 15 O 4.992481 3.121750 2.793764 4.141426 3.166621 16 C 4.455226 2.644446 2.732563 3.327622 2.705338 17 O 5.428111 3.595992 3.951961 3.240061 3.174281 18 C 3.301782 2.055703 2.436466 3.096121 2.712282 19 C 5.158311 3.687222 4.350265 2.838126 3.351575 20 C 3.867804 2.856206 3.589893 2.737126 3.089984 21 H 3.053397 2.433514 2.499102 4.036994 3.504057 22 O 6.202867 4.782568 5.509595 3.401314 4.234851 23 H 4.025192 3.574290 4.348790 3.402749 3.963319 11 12 13 14 15 11 H 0.000000 12 H 1.814036 0.000000 13 H 2.842582 2.183686 0.000000 14 H 2.309330 2.948223 1.854817 0.000000 15 O 5.060852 3.929081 2.313879 3.902788 0.000000 16 C 4.362670 3.054854 2.035405 3.687840 1.219029 17 O 4.193888 2.514706 2.411771 4.177415 2.239322 18 C 4.203085 3.143669 2.654276 3.758598 2.501637 19 C 3.808930 2.090460 3.018047 4.425482 3.411330 20 C 3.813991 2.574873 3.150138 4.184037 3.536542 21 H 5.110945 4.208069 3.530815 4.434061 2.942739 22 O 4.147073 2.441379 3.898474 5.222671 4.440652 23 H 4.373683 3.327954 4.180263 5.000668 4.552734 16 17 18 19 20 16 C 0.000000 17 O 1.405136 0.000000 18 C 1.495360 2.361081 0.000000 19 C 2.279738 1.414245 2.328575 0.000000 20 C 2.331966 2.361761 1.407672 1.486333 0.000000 21 H 2.248601 3.302655 1.093281 3.304449 2.210650 22 O 3.403395 2.233639 3.537557 1.220229 2.504562 23 H 3.363553 3.347711 2.237705 2.243843 1.088299 21 22 23 21 H 0.000000 22 O 4.484825 0.000000 23 H 2.674586 2.925770 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424356 -1.395182 0.191987 2 1 0 1.281988 -2.480211 0.064809 3 6 0 2.413743 -0.728288 -0.512951 4 1 0 3.109913 -1.278950 -1.162741 5 6 0 2.367593 0.668595 -0.552905 6 1 0 3.033707 1.230536 -1.223570 7 6 0 1.307054 1.300904 0.094920 8 1 0 1.130431 2.381676 -0.045567 9 6 0 0.806582 -0.792606 1.403625 10 6 0 0.801919 0.731901 1.384029 11 1 0 1.322142 -1.167787 2.326207 12 1 0 -0.260277 -1.147752 1.439483 13 1 0 -0.272922 1.035073 1.499494 14 1 0 1.435806 1.136009 2.213923 15 8 0 -1.656252 2.282299 0.126593 16 6 0 -1.312350 1.173396 -0.245020 17 8 0 -2.074848 0.083996 0.209086 18 6 0 -0.217942 0.665317 -1.128326 19 6 0 -1.467055 -1.100982 -0.266836 20 6 0 -0.292199 -0.740161 -1.102724 21 1 0 0.082622 1.241820 -2.007285 22 8 0 -2.010549 -2.143685 0.059268 23 1 0 0.079571 -1.428658 -1.859133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489667 0.9025307 0.6816745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6813013872 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.387820019851E-01 A.U. after 15 cycles Convg = 0.2600D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006172318 -0.004900454 0.003846231 2 1 -0.000013153 0.001103310 0.000461229 3 6 0.004794105 -0.002048772 -0.005924711 4 1 -0.000060403 0.000934798 -0.000186939 5 6 0.006429454 -0.002374168 0.006005838 6 1 0.000012034 0.000749240 0.000128239 7 6 -0.005293137 -0.000338399 -0.004041095 8 1 0.000198076 0.002332288 -0.001034340 9 6 0.002339326 0.000479176 -0.001072357 10 6 0.006714649 -0.001744781 0.006782886 11 1 0.001414787 0.000466610 0.000160426 12 1 -0.007046510 0.010098754 0.003285116 13 1 -0.008928418 0.015236050 -0.006025774 14 1 -0.003058928 -0.000903117 -0.000606993 15 8 -0.003422274 -0.003685354 -0.004806412 16 6 0.004967984 -0.016331923 0.001453172 17 8 -0.001956323 0.001116304 0.001130480 18 6 0.001756540 0.001143800 -0.004537366 19 6 0.003301628 -0.006699369 -0.000939630 20 6 0.001468736 0.004553244 0.006913273 21 1 0.001391031 0.002677375 -0.002555634 22 8 -0.000444442 -0.000800590 0.001143171 23 1 0.001607556 -0.001064021 0.000421191 ------------------------------------------------------------------- Cartesian Forces: Max 0.016331923 RMS 0.004540971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017416672 RMS 0.003031112 Search for a saddle point. Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03545 0.00961 0.01079 0.01285 0.01444 Eigenvalues --- 0.01761 0.01847 0.02227 0.02384 0.02849 Eigenvalues --- 0.02924 0.03207 0.03468 0.03985 0.04674 Eigenvalues --- 0.05369 0.05657 0.06907 0.07344 0.07994 Eigenvalues --- 0.09151 0.09690 0.10077 0.10558 0.10748 Eigenvalues --- 0.11106 0.11287 0.11396 0.12500 0.13574 Eigenvalues --- 0.15886 0.16233 0.16559 0.18215 0.20557 Eigenvalues --- 0.21778 0.22534 0.24886 0.28174 0.30844 Eigenvalues --- 0.32529 0.33267 0.34878 0.35415 0.35662 Eigenvalues --- 0.36595 0.36671 0.38073 0.38945 0.40405 Eigenvalues --- 0.42287 0.45911 0.46786 0.48810 0.51207 Eigenvalues --- 0.67836 0.70734 0.71977 0.83793 0.93557 Eigenvalues --- 1.20965 1.22712 1.94147 Eigenvectors required to have negative eigenvalues: D44 D46 D53 D48 D52 1 -0.27099 -0.26117 0.25678 -0.23985 -0.23181 D16 D19 D56 D21 D58 1 0.22310 -0.22285 0.21909 -0.21142 0.20140 RFO step: Lambda0=8.851609038D-04 Lambda=-1.00599846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.04057213 RMS(Int)= 0.00097587 Iteration 2 RMS(Cart)= 0.00118763 RMS(Int)= 0.00022737 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00022737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08190 0.00026 0.00000 0.00022 0.00022 2.08213 R2 2.61887 0.00696 0.00000 0.00136 0.00156 2.62043 R3 2.81106 -0.00150 0.00000 -0.00032 -0.00006 2.81100 R4 4.63529 -0.00462 0.00000 0.03406 0.03425 4.66954 R5 2.07879 -0.00007 0.00000 -0.00061 -0.00061 2.07818 R6 2.64225 -0.00177 0.00000 0.00541 0.00546 2.64770 R7 2.07808 -0.00004 0.00000 -0.00093 -0.00093 2.07714 R8 2.63495 0.00608 0.00000 -0.00426 -0.00441 2.63054 R9 2.08642 0.00052 0.00000 -0.00077 -0.00077 2.08565 R10 2.82874 -0.00070 0.00000 -0.00819 -0.00845 2.82030 R11 4.59867 -0.00233 0.00000 0.08254 0.08245 4.68112 R12 2.88115 0.00174 0.00000 0.00001 -0.00003 2.88112 R13 2.11929 0.00009 0.00000 0.00403 0.00403 2.12332 R14 2.12592 0.00421 0.00000 -0.00652 -0.00664 2.11929 R15 2.12166 0.00235 0.00000 0.00250 0.00257 2.12423 R16 2.11602 -0.00005 0.00000 0.00422 0.00422 2.12024 R17 3.95040 0.01039 0.00000 0.20255 0.20230 4.15270 R18 3.84636 0.01742 0.00000 0.17963 0.17978 4.02614 R19 2.30363 0.00586 0.00000 0.00075 0.00075 2.30438 R20 2.65532 0.00160 0.00000 0.00436 0.00431 2.65963 R21 2.82582 0.00483 0.00000 -0.00868 -0.00860 2.81722 R22 2.67254 0.00414 0.00000 -0.00434 -0.00445 2.66809 R23 2.66011 0.00547 0.00000 -0.00151 -0.00141 2.65870 R24 2.06600 0.00286 0.00000 0.00923 0.00927 2.07527 R25 2.80876 0.00177 0.00000 -0.00156 -0.00159 2.80718 R26 2.30590 0.00133 0.00000 -0.00069 -0.00069 2.30521 R27 2.05659 0.00360 0.00000 0.00850 0.00842 2.06500 A1 2.10305 0.00011 0.00000 -0.00166 -0.00160 2.10145 A2 2.02563 0.00005 0.00000 -0.00126 -0.00118 2.02444 A3 2.11283 -0.00017 0.00000 0.00004 -0.00017 2.11265 A4 2.10759 -0.00021 0.00000 0.00015 0.00012 2.10771 A5 2.06205 0.00104 0.00000 0.00591 0.00566 2.06771 A6 2.09915 -0.00054 0.00000 -0.00153 -0.00159 2.09756 A7 2.10361 0.00026 0.00000 -0.00175 -0.00168 2.10192 A8 2.05429 -0.00054 0.00000 0.00438 0.00370 2.05799 A9 2.10871 0.00050 0.00000 0.00361 0.00363 2.11234 A10 2.10187 0.00065 0.00000 -0.00160 -0.00170 2.10017 A11 2.07647 -0.00044 0.00000 0.02617 0.02528 2.10176 A12 2.01273 0.00015 0.00000 -0.00591 -0.00597 2.00676 A13 1.97778 -0.00032 0.00000 0.00725 0.00661 1.98440 A14 1.92157 0.00016 0.00000 -0.02425 -0.02411 1.89746 A15 1.86703 0.00008 0.00000 0.02298 0.02298 1.89001 A16 1.92462 -0.00043 0.00000 -0.00775 -0.00769 1.91694 A17 1.88932 0.00143 0.00000 0.00933 0.00912 1.89845 A18 1.87982 -0.00091 0.00000 -0.00661 -0.00655 1.87327 A19 1.97156 0.00213 0.00000 0.00744 0.00644 1.97800 A20 1.88492 0.00012 0.00000 0.01984 0.01939 1.90431 A21 1.88604 0.00031 0.00000 -0.00600 -0.00567 1.88037 A22 1.84587 -0.00228 0.00000 0.02528 0.02519 1.87106 A23 1.92794 -0.00131 0.00000 -0.00683 -0.00660 1.92134 A24 1.94795 0.00108 0.00000 -0.03998 -0.03982 1.90813 A25 2.00325 -0.00799 0.00000 -0.01964 -0.01997 1.98328 A26 1.51538 0.00086 0.00000 -0.02123 -0.02095 1.49443 A27 1.51821 -0.00342 0.00000 -0.00809 -0.00788 1.51033 A28 1.68046 0.00264 0.00000 -0.01434 -0.01438 1.66607 A29 2.04166 0.00167 0.00000 -0.01359 -0.01393 2.02773 A30 2.34007 -0.00183 0.00000 0.01638 0.01591 2.35598 A31 1.90141 0.00015 0.00000 -0.00234 -0.00267 1.89874 A32 1.88351 -0.00075 0.00000 0.00351 0.00328 1.88679 A33 1.86491 0.00036 0.00000 0.00372 0.00348 1.86839 A34 2.09086 -0.00146 0.00000 0.01495 0.01450 2.10536 A35 2.15990 0.00060 0.00000 0.00988 0.00936 2.16926 A36 1.90239 0.00209 0.00000 -0.00208 -0.00228 1.90011 A37 2.02043 -0.00107 0.00000 0.00186 0.00186 2.02229 A38 2.36001 -0.00108 0.00000 0.00075 0.00075 2.36076 A39 1.86953 -0.00177 0.00000 0.00043 0.00039 1.86992 A40 2.21553 -0.00037 0.00000 -0.01259 -0.01264 2.20290 A41 2.10287 0.00145 0.00000 0.00245 0.00230 2.10516 D1 -0.06455 -0.00016 0.00000 0.00429 0.00424 -0.06031 D2 2.89604 0.00158 0.00000 0.03239 0.03247 2.92852 D3 2.75887 -0.00016 0.00000 -0.00663 -0.00676 2.75211 D4 -0.56372 0.00158 0.00000 0.02147 0.02148 -0.54224 D5 -2.94464 -0.00102 0.00000 -0.00361 -0.00368 -2.94832 D6 1.17396 -0.00034 0.00000 0.01985 0.01979 1.19374 D7 -0.86391 0.00061 0.00000 0.02751 0.02766 -0.83625 D8 0.50171 -0.00103 0.00000 0.00693 0.00694 0.50865 D9 -1.66287 -0.00035 0.00000 0.03039 0.03040 -1.63247 D10 2.58244 0.00060 0.00000 0.03805 0.03828 2.62072 D11 -2.97469 -0.00173 0.00000 -0.02579 -0.02597 -3.00066 D12 -0.02619 -0.00040 0.00000 0.01058 0.01036 -0.01583 D13 -0.01319 0.00004 0.00000 0.00234 0.00228 -0.01091 D14 2.93531 0.00137 0.00000 0.03872 0.03860 2.97392 D15 -2.96406 -0.00109 0.00000 -0.01940 -0.01946 -2.98352 D16 0.64618 -0.00199 0.00000 -0.06254 -0.06284 0.58333 D17 -0.01615 0.00022 0.00000 0.01646 0.01647 0.00032 D18 -2.68910 -0.00068 0.00000 -0.02667 -0.02691 -2.71601 D19 -0.65511 0.00188 0.00000 0.08651 0.08675 -0.56837 D20 -2.69023 0.00338 0.00000 0.03852 0.03861 -2.65162 D21 1.48320 0.00183 0.00000 0.07847 0.07855 1.56175 D22 2.93193 0.00088 0.00000 0.04494 0.04502 2.97694 D23 0.89681 0.00238 0.00000 -0.00304 -0.00312 0.89369 D24 -1.21294 0.00084 0.00000 0.03690 0.03682 -1.17613 D25 0.09116 -0.00070 0.00000 -0.05859 -0.05862 0.03254 D26 2.14928 -0.00082 0.00000 -0.01454 -0.01452 2.13475 D27 -2.02357 -0.00163 0.00000 -0.05109 -0.05100 -2.07457 D28 2.25408 -0.00105 0.00000 -0.09107 -0.09116 2.16292 D29 -1.97099 -0.00118 0.00000 -0.04702 -0.04706 -2.01805 D30 0.13935 -0.00199 0.00000 -0.08358 -0.08354 0.05581 D31 -1.97672 -0.00155 0.00000 -0.09792 -0.09808 -2.07480 D32 0.08139 -0.00168 0.00000 -0.05387 -0.05398 0.02742 D33 2.19173 -0.00249 0.00000 -0.09043 -0.09045 2.10128 D34 0.58252 -0.00265 0.00000 0.06857 0.06853 0.65105 D35 -1.53268 -0.00397 0.00000 0.03545 0.03530 -1.49737 D36 2.65321 -0.00156 0.00000 0.05025 0.05022 2.70343 D37 -2.25115 -0.00691 0.00000 -0.05693 -0.05704 -2.30819 D38 1.98561 -0.00882 0.00000 -0.04586 -0.04586 1.93975 D39 0.08777 -0.00859 0.00000 -0.04297 -0.04283 0.04494 D40 -1.60046 -0.00195 0.00000 -0.02634 -0.02631 -1.62677 D41 -3.08211 -0.00098 0.00000 0.00041 -0.00026 -3.08237 D42 0.06829 -0.00032 0.00000 -0.04421 -0.04410 0.02419 D43 1.47792 -0.00136 0.00000 0.02287 0.02289 1.50081 D44 -2.23265 -0.00182 0.00000 0.06874 0.06903 -2.16362 D45 3.07776 0.00216 0.00000 -0.01850 -0.01899 3.05877 D46 -0.63281 0.00170 0.00000 0.02737 0.02714 -0.60567 D47 -0.07476 0.00136 0.00000 0.03660 0.03639 -0.03837 D48 2.49785 0.00090 0.00000 0.08247 0.08253 2.58038 D49 -0.03717 -0.00088 0.00000 0.03545 0.03541 -0.00176 D50 3.12863 0.00117 0.00000 0.01737 0.01730 -3.13725 D51 0.04999 -0.00189 0.00000 -0.01400 -0.01392 0.03607 D52 2.73080 -0.00310 0.00000 -0.03458 -0.03436 2.69644 D53 -2.49441 -0.00055 0.00000 -0.06411 -0.06419 -2.55859 D54 0.18640 -0.00177 0.00000 -0.08470 -0.08462 0.10178 D55 -0.01001 0.00176 0.00000 -0.01239 -0.01246 -0.02247 D56 -2.72652 0.00338 0.00000 0.01133 0.01129 -2.71522 D57 3.10062 -0.00085 0.00000 0.01075 0.01070 3.11132 D58 0.38412 0.00078 0.00000 0.03446 0.03446 0.41857 Item Value Threshold Converged? Maximum Force 0.017417 0.000450 NO RMS Force 0.003031 0.000300 NO Maximum Displacement 0.202243 0.001800 NO RMS Displacement 0.040632 0.001200 NO Predicted change in Energy=-5.453846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029340 -0.043772 0.001065 2 1 0 0.029446 -0.229114 1.085586 3 6 0 1.123398 0.182443 -0.735740 4 1 0 2.104778 0.236441 -0.242407 5 6 0 1.038464 0.155299 -2.134005 6 1 0 1.949152 0.197994 -2.748019 7 6 0 -0.200727 -0.117585 -2.706428 8 1 0 -0.285908 -0.296297 -3.792205 9 6 0 -1.363983 0.355237 -0.520696 10 6 0 -1.456914 0.338948 -2.042397 11 1 0 -1.609938 1.381413 -0.134721 12 1 0 -2.129852 -0.350565 -0.104762 13 1 0 -2.293292 -0.360109 -2.316945 14 1 0 -1.691622 1.367192 -2.425111 15 8 0 -2.291834 -2.410997 -3.510103 16 6 0 -1.693129 -2.400178 -2.447824 17 8 0 -2.470869 -2.614147 -1.294497 18 6 0 -0.280596 -2.159129 -2.036541 19 6 0 -1.628834 -2.489263 -0.168079 20 6 0 -0.250497 -2.183703 -0.630154 21 1 0 0.551272 -2.477665 -2.678837 22 8 0 -2.162608 -2.654150 0.916342 23 1 0 0.612773 -2.429883 -0.007042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101814 0.000000 3 C 1.386673 2.164103 0.000000 4 H 2.166162 2.507450 1.099727 0.000000 5 C 2.395487 3.395829 1.401105 2.172959 0.000000 6 H 3.395637 4.308622 2.175173 2.510735 1.099177 7 C 2.713916 3.800631 2.393101 3.392947 1.392023 8 H 3.810314 4.888436 3.399604 4.312801 2.169683 9 C 1.487520 2.205279 2.502632 3.481933 2.900774 10 C 2.521939 3.509450 2.896524 3.992007 2.503803 11 H 2.132576 2.602024 3.044648 3.888659 3.537588 12 H 2.125435 2.468654 3.356467 4.277337 3.796308 13 H 3.255567 4.121831 3.803728 4.899245 3.376346 14 H 3.261951 4.223182 3.490263 4.522769 3.001132 15 O 4.801139 5.591897 5.107527 6.084157 4.423845 16 C 3.783900 4.490631 4.187361 5.122472 3.753738 17 O 3.774437 4.195802 4.588233 5.492657 4.548628 18 C 2.947830 3.683580 3.024276 3.827229 2.665708 19 C 2.927015 3.070805 3.877504 4.623294 4.239464 20 C 2.242020 2.615827 2.738136 3.399230 3.064951 21 H 3.666446 4.415786 3.343521 3.964334 2.732526 22 O 3.493228 3.273308 4.644726 5.282878 5.238748 23 H 2.471013 2.525369 2.759708 3.064434 3.374663 6 7 8 9 10 6 H 0.000000 7 C 2.173315 0.000000 8 H 2.515977 1.103678 0.000000 9 C 3.995317 2.520744 3.505640 0.000000 10 C 3.481243 1.492436 2.199232 1.524622 0.000000 11 H 4.571316 3.293411 4.236149 1.123614 2.179307 12 H 4.891421 3.247225 4.123143 1.121478 2.163955 13 H 4.300656 2.142276 2.491998 2.145191 1.124094 14 H 3.837516 2.122845 2.571415 2.181329 1.121982 15 O 5.037219 3.205989 2.928358 4.177261 3.226988 16 C 4.484064 2.739411 2.865999 3.378531 2.779025 17 O 5.436676 3.657857 4.047842 3.262086 3.210643 18 C 3.321748 2.150123 2.559791 3.129464 2.761186 19 C 5.165213 3.756004 4.443741 2.878483 3.397264 20 C 3.872505 2.929546 3.682679 2.774536 3.132673 21 H 3.019604 2.477143 2.588209 4.043650 3.517268 22 O 6.202326 4.838141 5.590339 3.429182 4.267408 23 H 4.025494 3.646257 4.437035 3.453737 4.011571 11 12 13 14 15 11 H 0.000000 12 H 1.808578 0.000000 13 H 2.874365 2.218233 0.000000 14 H 2.291890 2.920061 1.832288 0.000000 15 O 5.122554 3.983461 2.372714 3.976453 0.000000 16 C 4.433711 3.143498 2.130542 3.767439 1.219427 17 O 4.248621 2.579838 2.481455 4.211481 2.232091 18 C 4.233144 3.228377 2.714046 3.817974 2.505973 19 C 3.870866 2.197512 3.097164 4.468823 3.408051 20 C 3.847543 2.677388 3.216174 4.231734 3.537348 21 H 5.102533 4.282388 3.564625 4.458461 2.962887 22 O 4.206655 2.519966 3.966591 5.249603 4.435001 23 H 4.413924 3.443125 4.250275 5.057180 4.550663 16 17 18 19 20 16 C 0.000000 17 O 1.407418 0.000000 18 C 1.490807 2.356897 0.000000 19 C 2.282390 1.411891 2.327634 0.000000 20 C 2.330659 2.357262 1.406924 1.485494 0.000000 21 H 2.257588 3.326914 1.098187 3.325192 2.219539 22 O 3.406247 2.232584 3.536457 1.219865 2.503825 23 H 3.357899 3.346691 2.233894 2.248169 1.092753 21 22 23 21 H 0.000000 22 O 4.507949 0.000000 23 H 2.672931 2.933543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394502 -1.402806 0.187292 2 1 0 1.234490 -2.487452 0.078051 3 6 0 2.368260 -0.758247 -0.560505 4 1 0 3.031219 -1.325904 -1.229572 5 6 0 2.369728 0.642552 -0.589757 6 1 0 3.039192 1.184449 -1.272658 7 6 0 1.376879 1.310260 0.121682 8 1 0 1.247528 2.400472 0.008500 9 6 0 0.837494 -0.782488 1.419226 10 6 0 0.848659 0.741925 1.396572 11 1 0 1.419569 -1.154845 2.305254 12 1 0 -0.220319 -1.133867 1.542835 13 1 0 -0.212303 1.084350 1.540418 14 1 0 1.482617 1.135089 2.234643 15 8 0 -1.676777 2.286715 0.112341 16 6 0 -1.331330 1.181501 -0.269982 17 8 0 -2.070748 0.092752 0.228727 18 6 0 -0.238435 0.661325 -1.140330 19 6 0 -1.482472 -1.095834 -0.255659 20 6 0 -0.315317 -0.743031 -1.104169 21 1 0 0.110552 1.239748 -2.006153 22 8 0 -2.019760 -2.134949 0.090224 23 1 0 0.037925 -1.429114 -1.877874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362259 0.8919114 0.6781718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1689683089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.450528034331E-01 A.U. after 15 cycles Convg = 0.3933D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375444 0.001032760 0.000680594 2 1 -0.000124343 0.000586296 0.000182072 3 6 -0.001456098 -0.001200029 0.002293306 4 1 0.000118098 -0.000433823 -0.000156294 5 6 -0.004506226 -0.001950723 -0.000855715 6 1 0.000077790 -0.000660094 0.000044866 7 6 0.002210104 0.006385430 -0.002540744 8 1 0.000409478 -0.001085196 0.000499606 9 6 0.002634514 0.001329363 -0.001949768 10 6 0.005138208 -0.001729752 0.005756425 11 1 0.000652723 0.000153580 0.000041948 12 1 -0.005482617 0.005106799 0.002775036 13 1 -0.005019393 0.010185572 -0.004033883 14 1 -0.001686781 -0.000313375 -0.000206861 15 8 -0.000998962 -0.004168444 -0.003944628 16 6 0.002423999 -0.004366814 0.001907397 17 8 -0.002026830 -0.001498553 0.001085918 18 6 0.004791784 -0.009318249 0.002437061 19 6 0.000766763 -0.001248758 -0.000840192 20 6 0.004068856 -0.003330840 -0.004193019 21 1 -0.002520686 0.005351133 -0.000218272 22 8 -0.000190257 -0.000994987 0.001350368 23 1 -0.000655567 0.002168705 -0.000115220 ------------------------------------------------------------------- Cartesian Forces: Max 0.010185572 RMS 0.003084044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011822585 RMS 0.002072164 Search for a saddle point. Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04239 0.01024 0.01112 0.01287 0.01448 Eigenvalues --- 0.01831 0.01849 0.02213 0.02422 0.02737 Eigenvalues --- 0.02870 0.03228 0.03432 0.03989 0.04673 Eigenvalues --- 0.05362 0.05574 0.06884 0.07350 0.08018 Eigenvalues --- 0.09153 0.09842 0.10253 0.10636 0.10750 Eigenvalues --- 0.11086 0.11317 0.11473 0.12518 0.13622 Eigenvalues --- 0.15911 0.16347 0.16676 0.18190 0.20586 Eigenvalues --- 0.21833 0.22590 0.24833 0.28188 0.30834 Eigenvalues --- 0.32537 0.33266 0.34904 0.35415 0.35663 Eigenvalues --- 0.36595 0.36686 0.38010 0.38999 0.40429 Eigenvalues --- 0.42361 0.46030 0.46948 0.48574 0.51198 Eigenvalues --- 0.68151 0.70773 0.72241 0.83975 0.93578 Eigenvalues --- 1.20942 1.22709 1.93373 Eigenvectors required to have negative eigenvalues: D44 D53 D46 D48 D19 1 -0.28120 0.27056 -0.26693 -0.25617 -0.23287 D16 D21 D52 D56 D58 1 0.22696 -0.21905 -0.21735 0.21289 0.19140 RFO step: Lambda0=7.464829196D-04 Lambda=-5.20079003D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03622541 RMS(Int)= 0.00110131 Iteration 2 RMS(Cart)= 0.00194418 RMS(Int)= 0.00018669 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00018669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08213 0.00007 0.00000 0.00029 0.00029 2.08242 R2 2.62043 -0.00197 0.00000 0.01126 0.01122 2.63165 R3 2.81100 -0.00081 0.00000 0.00210 0.00189 2.81290 R4 4.66954 -0.00045 0.00000 -0.00860 -0.00887 4.66067 R5 2.07818 0.00001 0.00000 -0.00042 -0.00042 2.07776 R6 2.64770 0.00214 0.00000 -0.00981 -0.00979 2.63792 R7 2.07714 0.00001 0.00000 0.00040 0.00040 2.07754 R8 2.63054 -0.00332 0.00000 0.00793 0.00800 2.63855 R9 2.08565 -0.00035 0.00000 -0.00001 -0.00001 2.08564 R10 2.82030 -0.00112 0.00000 0.00155 0.00180 2.82210 R11 4.68112 0.00016 0.00000 0.02968 0.03005 4.71117 R12 2.88112 0.00147 0.00000 -0.00222 -0.00224 2.87888 R13 2.12332 0.00001 0.00000 0.00149 0.00149 2.12481 R14 2.11929 0.00463 0.00000 0.00164 0.00166 2.12094 R15 2.12423 0.00269 0.00000 -0.00494 -0.00497 2.11926 R16 2.12024 0.00014 0.00000 0.00200 0.00200 2.12224 R17 4.15270 0.00689 0.00000 0.19283 0.19288 4.34558 R18 4.02614 0.01182 0.00000 0.21079 0.21063 4.23677 R19 2.30438 0.00396 0.00000 0.00071 0.00071 2.30509 R20 2.65963 0.00134 0.00000 0.00161 0.00152 2.66115 R21 2.81722 0.00138 0.00000 -0.00641 -0.00647 2.81075 R22 2.66809 0.00207 0.00000 -0.00180 -0.00183 2.66626 R23 2.65870 -0.00435 0.00000 0.00918 0.00927 2.66797 R24 2.07527 -0.00342 0.00000 0.00302 0.00282 2.07810 R25 2.80718 0.00242 0.00000 0.00531 0.00538 2.81256 R26 2.30521 0.00142 0.00000 0.00108 0.00108 2.30629 R27 2.06500 -0.00088 0.00000 0.00053 0.00066 2.06566 A1 2.10145 0.00058 0.00000 -0.00128 -0.00163 2.09982 A2 2.02444 0.00041 0.00000 0.00011 -0.00021 2.02423 A3 2.11265 -0.00088 0.00000 -0.01400 -0.01468 2.09798 A4 2.10771 -0.00010 0.00000 0.00032 0.00042 2.10813 A5 2.06771 0.00040 0.00000 -0.00842 -0.00871 2.05900 A6 2.09756 -0.00026 0.00000 0.00653 0.00665 2.10421 A7 2.10192 -0.00070 0.00000 0.00377 0.00383 2.10575 A8 2.05799 0.00148 0.00000 -0.00139 -0.00155 2.05644 A9 2.11234 -0.00077 0.00000 -0.00373 -0.00366 2.10868 A10 2.10017 0.00048 0.00000 -0.00210 -0.00201 2.09816 A11 2.10176 -0.00114 0.00000 -0.00608 -0.00637 2.09539 A12 2.00676 0.00130 0.00000 0.00420 0.00432 2.01108 A13 1.98440 0.00026 0.00000 -0.00219 -0.00252 1.98187 A14 1.89746 -0.00001 0.00000 -0.00993 -0.00989 1.88757 A15 1.89001 -0.00031 0.00000 0.00776 0.00783 1.89784 A16 1.91694 -0.00054 0.00000 -0.00350 -0.00350 1.91344 A17 1.89845 0.00095 0.00000 0.00962 0.00970 1.90815 A18 1.87327 -0.00038 0.00000 -0.00156 -0.00155 1.87172 A19 1.97800 0.00102 0.00000 -0.00617 -0.00644 1.97156 A20 1.90431 -0.00007 0.00000 0.00084 0.00077 1.90508 A21 1.88037 0.00061 0.00000 0.00328 0.00344 1.88381 A22 1.87106 -0.00056 0.00000 0.02385 0.02412 1.89518 A23 1.92134 -0.00118 0.00000 -0.00256 -0.00260 1.91874 A24 1.90813 0.00016 0.00000 -0.02026 -0.02035 1.88778 A25 1.98328 -0.00256 0.00000 -0.06131 -0.06128 1.92200 A26 1.49443 0.00234 0.00000 -0.01379 -0.01398 1.48045 A27 1.51033 -0.00252 0.00000 -0.01702 -0.01672 1.49361 A28 1.66607 0.00085 0.00000 0.00631 0.00623 1.67231 A29 2.02773 0.00162 0.00000 -0.00217 -0.00234 2.02539 A30 2.35598 -0.00264 0.00000 -0.00339 -0.00347 2.35251 A31 1.89874 0.00107 0.00000 0.00460 0.00453 1.90327 A32 1.88679 -0.00285 0.00000 -0.00304 -0.00308 1.88371 A33 1.86839 0.00092 0.00000 0.00034 0.00050 1.86889 A34 2.10536 -0.00086 0.00000 -0.00230 -0.00240 2.10296 A35 2.16926 0.00118 0.00000 0.00228 0.00218 2.17144 A36 1.90011 0.00120 0.00000 0.00375 0.00388 1.90399 A37 2.02229 -0.00026 0.00000 0.00237 0.00230 2.02459 A38 2.36076 -0.00094 0.00000 -0.00609 -0.00616 2.35460 A39 1.86992 -0.00034 0.00000 -0.00544 -0.00569 1.86423 A40 2.20290 0.00037 0.00000 -0.00552 -0.00640 2.19650 A41 2.10516 0.00074 0.00000 -0.01557 -0.01619 2.08897 D1 -0.06031 0.00040 0.00000 0.01384 0.01382 -0.04649 D2 2.92852 0.00072 0.00000 0.00269 0.00271 2.93123 D3 2.75211 0.00088 0.00000 -0.04039 -0.04023 2.71188 D4 -0.54224 0.00120 0.00000 -0.05153 -0.05135 -0.59359 D5 -2.94832 -0.00059 0.00000 0.01006 0.01008 -2.93824 D6 1.19374 -0.00006 0.00000 0.02341 0.02346 1.21721 D7 -0.83625 0.00056 0.00000 0.02638 0.02641 -0.80984 D8 0.50865 -0.00109 0.00000 0.06212 0.06199 0.57064 D9 -1.63247 -0.00056 0.00000 0.07546 0.07537 -1.55710 D10 2.62072 0.00006 0.00000 0.07843 0.07832 2.69904 D11 -3.00066 -0.00007 0.00000 0.01619 0.01623 -2.98443 D12 -0.01583 -0.00010 0.00000 0.00622 0.00633 -0.00950 D13 -0.01091 0.00026 0.00000 0.00455 0.00458 -0.00633 D14 2.97392 0.00024 0.00000 -0.00541 -0.00532 2.96860 D15 -2.98352 0.00059 0.00000 0.01837 0.01828 -2.96524 D16 0.58333 -0.00144 0.00000 0.02816 0.02808 0.61141 D17 0.00032 0.00057 0.00000 0.00905 0.00907 0.00940 D18 -2.71601 -0.00146 0.00000 0.01884 0.01887 -2.69713 D19 -0.56837 0.00167 0.00000 -0.01410 -0.01408 -0.58245 D20 -2.65162 0.00177 0.00000 -0.04087 -0.04099 -2.69261 D21 1.56175 0.00127 0.00000 -0.01901 -0.01910 1.54265 D22 2.97694 -0.00011 0.00000 -0.00351 -0.00344 2.97350 D23 0.89369 -0.00001 0.00000 -0.03028 -0.03035 0.86334 D24 -1.17613 -0.00051 0.00000 -0.00842 -0.00846 -1.18459 D25 0.03254 -0.00026 0.00000 -0.02781 -0.02774 0.00480 D26 2.13475 -0.00010 0.00000 -0.01425 -0.01418 2.12058 D27 -2.07457 -0.00090 0.00000 -0.02598 -0.02594 -2.10051 D28 2.16292 -0.00050 0.00000 -0.04482 -0.04483 2.11809 D29 -2.01805 -0.00034 0.00000 -0.03127 -0.03126 -2.04932 D30 0.05581 -0.00114 0.00000 -0.04299 -0.04303 0.01278 D31 -2.07480 -0.00071 0.00000 -0.04311 -0.04307 -2.11786 D32 0.02742 -0.00055 0.00000 -0.02956 -0.02950 -0.00208 D33 2.10128 -0.00135 0.00000 -0.04128 -0.04127 2.06002 D34 0.65105 -0.00243 0.00000 0.00709 0.00663 0.65768 D35 -1.49737 -0.00329 0.00000 -0.00060 -0.00110 -1.49847 D36 2.70343 -0.00164 0.00000 -0.00010 -0.00033 2.70310 D37 -2.30819 -0.00408 0.00000 -0.01268 -0.01259 -2.32078 D38 1.93975 -0.00576 0.00000 -0.01393 -0.01403 1.92572 D39 0.04494 -0.00660 0.00000 -0.01698 -0.01699 0.02796 D40 -1.62677 0.00110 0.00000 -0.01152 -0.01155 -1.63832 D41 -3.08237 -0.00006 0.00000 0.01222 0.01223 -3.07015 D42 0.02419 0.00112 0.00000 -0.01073 -0.01080 0.01338 D43 1.50081 -0.00269 0.00000 -0.00830 -0.00785 1.49296 D44 -2.16362 -0.00015 0.00000 -0.00691 -0.00655 -2.17018 D45 3.05877 0.00125 0.00000 -0.02181 -0.02169 3.03707 D46 -0.60567 0.00379 0.00000 -0.02042 -0.02039 -0.62606 D47 -0.03837 -0.00040 0.00000 0.00722 0.00738 -0.03099 D48 2.58038 0.00215 0.00000 0.00861 0.00868 2.58906 D49 -0.00176 -0.00148 0.00000 0.01023 0.01019 0.00843 D50 -3.13725 -0.00043 0.00000 0.00666 0.00661 -3.13064 D51 0.03607 -0.00055 0.00000 -0.00109 -0.00126 0.03481 D52 2.69644 0.00126 0.00000 -0.06187 -0.06206 2.63438 D53 -2.55859 -0.00244 0.00000 -0.00078 -0.00086 -2.55946 D54 0.10178 -0.00063 0.00000 -0.06156 -0.06166 0.04012 D55 -0.02247 0.00125 0.00000 -0.00551 -0.00539 -0.02786 D56 -2.71522 -0.00033 0.00000 0.04806 0.04793 -2.66729 D57 3.11132 -0.00008 0.00000 -0.00090 -0.00079 3.11053 D58 0.41857 -0.00167 0.00000 0.05268 0.05253 0.47110 Item Value Threshold Converged? Maximum Force 0.011823 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.161772 0.001800 NO RMS Displacement 0.037455 0.001200 NO Predicted change in Energy=-2.500934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056377 -0.081064 -0.005469 2 1 0 -0.000499 -0.274307 1.077984 3 6 0 1.103914 0.158144 -0.737497 4 1 0 2.083911 0.200911 -0.240822 5 6 0 1.014228 0.142211 -2.130447 6 1 0 1.921081 0.178145 -2.750916 7 6 0 -0.232280 -0.124354 -2.700269 8 1 0 -0.318776 -0.311482 -3.784517 9 6 0 -1.374285 0.384126 -0.517730 10 6 0 -1.477782 0.365255 -2.037529 11 1 0 -1.547821 1.428943 -0.140211 12 1 0 -2.179822 -0.264959 -0.082439 13 1 0 -2.334517 -0.296997 -2.329252 14 1 0 -1.689135 1.399863 -2.419815 15 8 0 -2.249367 -2.443240 -3.515585 16 6 0 -1.654074 -2.429779 -2.450991 17 8 0 -2.440265 -2.632136 -1.300324 18 6 0 -0.249888 -2.163752 -2.038913 19 6 0 -1.604415 -2.489560 -0.172614 20 6 0 -0.223654 -2.170379 -0.627346 21 1 0 0.588191 -2.478411 -2.677594 22 8 0 -2.138824 -2.648759 0.912988 23 1 0 0.629796 -2.450008 -0.004210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101969 0.000000 3 C 1.392609 2.168574 0.000000 4 H 2.171574 2.511942 1.099504 0.000000 5 C 2.389891 3.390751 1.395925 2.172176 0.000000 6 H 3.393377 4.307861 2.173021 2.515473 1.099388 7 C 2.700882 3.788325 2.391170 3.394027 1.396258 8 H 3.795149 4.873049 3.395428 4.311987 2.172254 9 C 1.488521 2.206156 2.498166 3.474099 2.892123 10 C 2.519694 3.506825 2.897952 3.992596 2.503696 11 H 2.126660 2.603702 3.000563 3.835057 3.490102 12 H 2.132782 2.469031 3.375061 4.292032 3.816029 13 H 3.261368 4.130063 3.816234 4.912429 3.383271 14 H 3.269268 4.229531 3.489009 4.519002 2.995596 15 O 4.765501 5.555408 5.072422 6.040936 4.387962 16 C 3.748290 4.453543 4.152096 5.077195 3.719908 17 O 3.723915 4.143449 4.545728 5.442138 4.507730 18 C 2.917179 3.653389 2.986246 3.777748 2.631318 19 C 2.867964 3.007306 3.829422 4.565856 4.197216 20 C 2.186310 2.559891 2.682646 3.331257 3.023200 21 H 3.647327 4.394201 3.313815 3.918393 2.710819 22 O 3.431211 3.199637 4.595449 5.223350 5.195551 23 H 2.466319 2.510397 2.750446 3.032789 3.374652 6 7 8 9 10 6 H 0.000000 7 C 2.175094 0.000000 8 H 2.514960 1.103672 0.000000 9 C 3.986099 2.515195 3.502837 0.000000 10 C 3.477959 1.493391 2.203006 1.523435 0.000000 11 H 4.518136 3.270669 4.221445 1.124401 2.176270 12 H 4.912689 3.265842 4.143796 1.122354 2.170808 13 H 4.302751 2.141695 2.486205 2.160460 1.121462 14 H 3.825687 2.127045 2.582440 2.179169 1.123043 15 O 4.984878 3.179718 2.888580 4.212707 3.266135 16 C 4.435420 2.720041 2.836987 3.425470 2.830945 17 O 5.387322 3.622708 4.007165 3.293418 3.233295 18 C 3.271778 2.144025 2.546131 3.173318 2.811334 19 C 5.117950 3.723707 4.409392 2.903470 3.412318 20 C 3.824265 2.912611 3.665008 2.803830 3.160838 21 H 2.973090 2.493045 2.596816 4.087841 3.572725 22 O 6.156168 4.802412 5.553557 3.439457 4.269286 23 H 4.014847 3.663411 4.445650 3.508897 4.062262 11 12 13 14 15 11 H 0.000000 12 H 1.808885 0.000000 13 H 2.896492 2.252361 0.000000 14 H 2.284165 2.911311 1.817705 0.000000 15 O 5.184508 4.066478 2.453771 4.035345 0.000000 16 C 4.498970 3.251600 2.242004 3.829929 1.219801 17 O 4.316790 2.674809 2.553968 4.251408 2.231481 18 C 4.265812 3.340337 2.813316 3.862107 2.501317 19 C 3.919046 2.299582 3.160929 4.492738 3.404932 20 C 3.865985 2.784626 3.295723 4.255257 3.538346 21 H 5.125258 4.392732 3.663622 4.504850 2.958918 22 O 4.252783 2.583613 4.010138 5.263187 4.434718 23 H 4.450480 3.560128 4.339174 5.102362 4.540857 16 17 18 19 20 16 C 0.000000 17 O 1.408219 0.000000 18 C 1.487386 2.358527 0.000000 19 C 2.279702 1.410922 2.328941 0.000000 20 C 2.332182 2.362093 1.411827 1.488341 0.000000 21 H 2.254210 3.330473 1.099681 3.329049 2.226543 22 O 3.405774 2.233807 3.537942 1.220438 2.503867 23 H 3.347120 3.337418 2.235130 2.240898 1.093100 21 22 23 21 H 0.000000 22 O 4.511974 0.000000 23 H 2.673859 2.923356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357550 -1.390796 0.154656 2 1 0 1.191725 -2.473791 0.036503 3 6 0 2.329401 -0.741813 -0.602764 4 1 0 2.972342 -1.304582 -1.294738 5 6 0 2.330297 0.654096 -0.609385 6 1 0 2.977680 1.210875 -1.301877 7 6 0 1.348262 1.310003 0.135552 8 1 0 1.205478 2.399233 0.029336 9 6 0 0.881806 -0.793890 1.432571 10 6 0 0.877992 0.729536 1.428657 11 1 0 1.543158 -1.167878 2.261440 12 1 0 -0.155891 -1.167442 1.640715 13 1 0 -0.165769 1.084886 1.633515 14 1 0 1.545883 1.116223 2.244512 15 8 0 -1.679354 2.281511 0.117552 16 6 0 -1.337293 1.178688 -0.275756 17 8 0 -2.059832 0.086198 0.241432 18 6 0 -0.245299 0.669393 -1.147814 19 6 0 -1.466890 -1.097149 -0.247251 20 6 0 -0.305444 -0.740560 -1.106929 21 1 0 0.092217 1.252125 -2.017184 22 8 0 -1.989973 -2.142295 0.104206 23 1 0 0.004160 -1.418009 -1.906975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265817 0.8994781 0.6862346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3400028190 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.479831898709E-01 A.U. after 15 cycles Convg = 0.2479D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001621095 -0.005244664 0.002089851 2 1 -0.000070347 0.000865947 0.000462236 3 6 0.002290590 -0.000301411 -0.002984771 4 1 0.000016870 0.000076362 -0.000129076 5 6 0.000666620 -0.000185933 0.002809346 6 1 -0.000033557 -0.000033217 0.000069110 7 6 -0.000449498 -0.001371202 -0.002281009 8 1 0.000187326 -0.000466151 0.000333451 9 6 0.000888348 0.000488936 -0.000902466 10 6 0.005690074 -0.001916957 0.003534917 11 1 0.000094035 -0.000047739 0.000058658 12 1 -0.003550951 0.002921120 0.001499461 13 1 -0.004485823 0.004906239 -0.002467001 14 1 -0.000647712 -0.000136451 -0.000083379 15 8 -0.001114076 -0.004087819 -0.003586622 16 6 0.000376071 -0.000729679 0.001418851 17 8 -0.000453887 -0.001142631 0.001320046 18 6 0.004099592 -0.000722375 -0.004630739 19 6 0.000799269 -0.000485733 -0.000136615 20 6 0.000689739 0.001442603 0.002579669 21 1 -0.003381790 0.004611729 0.001041987 22 8 -0.000178210 -0.000382216 0.000352811 23 1 0.000188410 0.001941242 -0.000368717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005690074 RMS 0.002133083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005943877 RMS 0.001606962 Search for a saddle point. Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04747 0.00944 0.01052 0.01290 0.01465 Eigenvalues --- 0.01724 0.01851 0.02191 0.02435 0.02708 Eigenvalues --- 0.02923 0.03196 0.03431 0.03997 0.04664 Eigenvalues --- 0.05341 0.05572 0.06868 0.07345 0.07820 Eigenvalues --- 0.09149 0.09756 0.10226 0.10522 0.10632 Eigenvalues --- 0.11053 0.11274 0.11447 0.12606 0.13617 Eigenvalues --- 0.15865 0.16354 0.16521 0.18117 0.20535 Eigenvalues --- 0.21760 0.22542 0.24682 0.28107 0.30783 Eigenvalues --- 0.32526 0.33257 0.34886 0.35395 0.35651 Eigenvalues --- 0.36587 0.36676 0.37926 0.38895 0.40359 Eigenvalues --- 0.42346 0.45868 0.46794 0.48037 0.51106 Eigenvalues --- 0.68009 0.70561 0.71904 0.83754 0.93429 Eigenvalues --- 1.20910 1.22662 1.91874 Eigenvectors required to have negative eigenvalues: D44 D53 D46 D48 D52 1 -0.26841 0.25903 -0.25307 -0.24304 -0.22945 D16 D19 D56 D21 D58 1 0.22332 -0.22308 0.22300 -0.21181 0.20297 RFO step: Lambda0=1.717432982D-04 Lambda=-2.46092466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02986170 RMS(Int)= 0.00073952 Iteration 2 RMS(Cart)= 0.00096383 RMS(Int)= 0.00015898 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00015898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08242 0.00030 0.00000 0.00035 0.00035 2.08277 R2 2.63165 0.00317 0.00000 0.00476 0.00473 2.63638 R3 2.81290 -0.00050 0.00000 0.00516 0.00516 2.81806 R4 4.66067 -0.00416 0.00000 -0.04661 -0.04655 4.61412 R5 2.07776 -0.00004 0.00000 -0.00031 -0.00031 2.07745 R6 2.63792 -0.00078 0.00000 -0.00120 -0.00120 2.63672 R7 2.07754 -0.00007 0.00000 0.00049 0.00049 2.07804 R8 2.63855 0.00132 0.00000 -0.00403 -0.00400 2.63455 R9 2.08564 -0.00026 0.00000 -0.00258 -0.00258 2.08306 R10 2.82210 -0.00130 0.00000 -0.00722 -0.00720 2.81490 R11 4.71117 -0.00433 0.00000 -0.00256 -0.00257 4.70861 R12 2.87888 0.00059 0.00000 -0.00220 -0.00220 2.87667 R13 2.12481 -0.00004 0.00000 0.00294 0.00294 2.12775 R14 2.12094 0.00252 0.00000 -0.00340 -0.00345 2.11750 R15 2.11926 0.00228 0.00000 0.00757 0.00761 2.12686 R16 2.12224 0.00002 0.00000 0.00402 0.00402 2.12627 R17 4.34558 0.00295 0.00000 0.16768 0.16754 4.51312 R18 4.23677 0.00552 0.00000 0.12951 0.12960 4.36637 R19 2.30509 0.00372 0.00000 0.00186 0.00186 2.30695 R20 2.66115 0.00128 0.00000 0.00545 0.00541 2.66656 R21 2.81075 0.00171 0.00000 -0.00467 -0.00457 2.80619 R22 2.66626 0.00195 0.00000 -0.00415 -0.00427 2.66199 R23 2.66797 0.00147 0.00000 -0.00111 -0.00101 2.66695 R24 2.07810 -0.00227 0.00000 -0.00681 -0.00681 2.07128 R25 2.81256 0.00124 0.00000 0.00250 0.00246 2.81501 R26 2.30629 0.00044 0.00000 -0.00027 -0.00027 2.30602 R27 2.06566 0.00137 0.00000 0.00486 0.00483 2.07049 A1 2.09982 0.00060 0.00000 0.00282 0.00234 2.10217 A2 2.02423 0.00032 0.00000 -0.00237 -0.00273 2.02150 A3 2.09798 -0.00106 0.00000 -0.01733 -0.01774 2.08023 A4 2.10813 -0.00011 0.00000 0.00077 0.00078 2.10891 A5 2.05900 0.00049 0.00000 -0.00127 -0.00132 2.05768 A6 2.10421 -0.00031 0.00000 0.00024 0.00028 2.10449 A7 2.10575 -0.00028 0.00000 -0.00333 -0.00334 2.10241 A8 2.05644 0.00052 0.00000 0.00583 0.00584 2.06228 A9 2.10868 -0.00023 0.00000 -0.00191 -0.00191 2.10677 A10 2.09816 0.00062 0.00000 0.00501 0.00475 2.10292 A11 2.09539 -0.00115 0.00000 0.00208 0.00172 2.09711 A12 2.01108 0.00081 0.00000 0.00862 0.00841 2.01950 A13 1.98187 -0.00019 0.00000 0.00106 0.00073 1.98260 A14 1.88757 0.00014 0.00000 -0.01918 -0.01910 1.86847 A15 1.89784 0.00043 0.00000 0.02110 0.02105 1.91889 A16 1.91344 -0.00024 0.00000 -0.00740 -0.00748 1.90596 A17 1.90815 0.00039 0.00000 0.00733 0.00721 1.91536 A18 1.87172 -0.00055 0.00000 -0.00320 -0.00313 1.86859 A19 1.97156 0.00165 0.00000 0.00393 0.00364 1.97520 A20 1.90508 0.00107 0.00000 0.01538 0.01510 1.92018 A21 1.88381 -0.00011 0.00000 -0.00148 -0.00142 1.88239 A22 1.89518 -0.00246 0.00000 0.01865 0.01846 1.91364 A23 1.91874 -0.00086 0.00000 -0.00407 -0.00399 1.91475 A24 1.88778 0.00074 0.00000 -0.03441 -0.03428 1.85350 A25 1.92200 -0.00351 0.00000 -0.02766 -0.02776 1.89424 A26 1.48045 0.00213 0.00000 0.01132 0.01129 1.49174 A27 1.49361 -0.00174 0.00000 -0.00073 -0.00058 1.49303 A28 1.67231 0.00085 0.00000 -0.00448 -0.00454 1.66777 A29 2.02539 0.00171 0.00000 0.00589 0.00581 2.03120 A30 2.35251 -0.00190 0.00000 -0.00580 -0.00588 2.34663 A31 1.90327 0.00030 0.00000 0.00039 0.00050 1.90377 A32 1.88371 -0.00084 0.00000 0.00016 0.00011 1.88382 A33 1.86889 0.00029 0.00000 -0.00041 -0.00070 1.86819 A34 2.10296 -0.00073 0.00000 0.01646 0.01568 2.11864 A35 2.17144 0.00016 0.00000 0.01610 0.01528 2.18672 A36 1.90399 0.00093 0.00000 -0.00160 -0.00166 1.90233 A37 2.02459 -0.00054 0.00000 0.00226 0.00225 2.02684 A38 2.35460 -0.00039 0.00000 -0.00062 -0.00063 2.35397 A39 1.86423 -0.00066 0.00000 0.00159 0.00175 1.86598 A40 2.19650 -0.00067 0.00000 -0.00886 -0.00896 2.18754 A41 2.08897 0.00095 0.00000 0.00164 0.00153 2.09050 D1 -0.04649 0.00032 0.00000 0.02644 0.02650 -0.01999 D2 2.93123 0.00080 0.00000 0.02467 0.02474 2.95597 D3 2.71188 0.00000 0.00000 -0.02484 -0.02474 2.68714 D4 -0.59359 0.00048 0.00000 -0.02661 -0.02650 -0.62009 D5 -2.93824 -0.00059 0.00000 -0.00156 -0.00146 -2.93970 D6 1.21721 -0.00025 0.00000 0.02094 0.02095 1.23816 D7 -0.80984 0.00010 0.00000 0.02384 0.02403 -0.78581 D8 0.57064 -0.00035 0.00000 0.04630 0.04620 0.61684 D9 -1.55710 -0.00001 0.00000 0.06880 0.06861 -1.48849 D10 2.69904 0.00034 0.00000 0.07170 0.07169 2.77074 D11 -2.98443 -0.00027 0.00000 0.01002 0.01005 -2.97439 D12 -0.00950 -0.00025 0.00000 0.01380 0.01391 0.00441 D13 -0.00633 0.00022 0.00000 0.00831 0.00834 0.00201 D14 2.96860 0.00024 0.00000 0.01209 0.01221 2.98081 D15 -2.96524 0.00041 0.00000 0.02600 0.02592 -2.93933 D16 0.61141 -0.00051 0.00000 -0.01738 -0.01741 0.59401 D17 0.00940 0.00042 0.00000 0.02965 0.02965 0.03905 D18 -2.69713 -0.00050 0.00000 -0.01373 -0.01367 -2.71080 D19 -0.58245 0.00052 0.00000 0.03754 0.03754 -0.54491 D20 -2.69261 0.00182 0.00000 0.00047 0.00038 -2.69222 D21 1.54265 0.00042 0.00000 0.03389 0.03384 1.57649 D22 2.97350 -0.00034 0.00000 -0.00302 -0.00303 2.97048 D23 0.86334 0.00095 0.00000 -0.04008 -0.04018 0.82316 D24 -1.18459 -0.00044 0.00000 -0.00666 -0.00672 -1.19130 D25 0.00480 -0.00028 0.00000 -0.04954 -0.04971 -0.04491 D26 2.12058 0.00042 0.00000 -0.01448 -0.01456 2.10602 D27 -2.10051 -0.00064 0.00000 -0.04741 -0.04751 -2.14802 D28 2.11809 -0.00040 0.00000 -0.07883 -0.07892 2.03917 D29 -2.04932 0.00030 0.00000 -0.04377 -0.04377 -2.09309 D30 0.01278 -0.00077 0.00000 -0.07670 -0.07672 -0.06393 D31 -2.11786 -0.00099 0.00000 -0.08273 -0.08287 -2.20073 D32 -0.00208 -0.00029 0.00000 -0.04766 -0.04772 -0.04981 D33 2.06002 -0.00135 0.00000 -0.08060 -0.08067 1.97935 D34 0.65768 -0.00244 0.00000 0.04315 0.04321 0.70089 D35 -1.49847 -0.00357 0.00000 0.01663 0.01633 -1.48214 D36 2.70310 -0.00157 0.00000 0.03056 0.03044 2.73354 D37 -2.32078 -0.00413 0.00000 -0.02508 -0.02508 -2.34586 D38 1.92572 -0.00582 0.00000 -0.02965 -0.02957 1.89614 D39 0.02796 -0.00594 0.00000 -0.03019 -0.03025 -0.00230 D40 -1.63832 0.00021 0.00000 -0.01004 -0.01002 -1.64834 D41 -3.07015 -0.00106 0.00000 -0.02152 -0.02158 -3.09172 D42 0.01338 0.00050 0.00000 -0.01505 -0.01505 -0.00166 D43 1.49296 -0.00145 0.00000 0.00848 0.00853 1.50149 D44 -2.17018 -0.00182 0.00000 0.06714 0.06732 -2.10285 D45 3.03707 0.00226 0.00000 0.01957 0.01950 3.05657 D46 -0.62606 0.00188 0.00000 0.07824 0.07829 -0.54777 D47 -0.03099 0.00009 0.00000 0.01074 0.01065 -0.02034 D48 2.58906 -0.00029 0.00000 0.06941 0.06945 2.65851 D49 0.00843 -0.00088 0.00000 0.01366 0.01369 0.02212 D50 -3.13064 0.00033 0.00000 0.00288 0.00283 -3.12781 D51 0.03481 -0.00063 0.00000 -0.00221 -0.00212 0.03269 D52 2.63438 -0.00102 0.00000 -0.01144 -0.01131 2.62307 D53 -2.55946 0.00010 0.00000 -0.06362 -0.06369 -2.62315 D54 0.04012 -0.00029 0.00000 -0.07285 -0.07289 -0.03277 D55 -0.02786 0.00095 0.00000 -0.00694 -0.00705 -0.03491 D56 -2.66729 0.00187 0.00000 0.00551 0.00544 -2.66186 D57 3.11053 -0.00059 0.00000 0.00675 0.00671 3.11724 D58 0.47110 0.00033 0.00000 0.01919 0.01919 0.49029 Item Value Threshold Converged? Maximum Force 0.005944 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.133399 0.001800 NO RMS Displacement 0.029951 0.001200 NO Predicted change in Energy=-1.313685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072330 -0.119666 -0.009508 2 1 0 -0.025280 -0.311130 1.074869 3 6 0 1.092457 0.136742 -0.733289 4 1 0 2.070759 0.170536 -0.232957 5 6 0 1.006693 0.147316 -2.125901 6 1 0 1.917850 0.187726 -2.740223 7 6 0 -0.235971 -0.093060 -2.710400 8 1 0 -0.317433 -0.282585 -3.793234 9 6 0 -1.375178 0.393285 -0.522645 10 6 0 -1.481115 0.376576 -2.041133 11 1 0 -1.480672 1.452516 -0.155664 12 1 0 -2.219225 -0.194367 -0.077854 13 1 0 -2.351560 -0.265305 -2.352638 14 1 0 -1.705016 1.413104 -2.417284 15 8 0 -2.237304 -2.508346 -3.509922 16 6 0 -1.647647 -2.464245 -2.441897 17 8 0 -2.433104 -2.647491 -1.284043 18 6 0 -0.246460 -2.183158 -2.038410 19 6 0 -1.594029 -2.497765 -0.162498 20 6 0 -0.216097 -2.175065 -0.627469 21 1 0 0.597502 -2.441111 -2.688467 22 8 0 -2.123014 -2.642647 0.927596 23 1 0 0.645515 -2.453448 -0.010547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102155 0.000000 3 C 1.395111 2.172410 0.000000 4 H 2.174161 2.517099 1.099340 0.000000 5 C 2.390542 3.394123 1.395290 2.171638 0.000000 6 H 3.392950 4.310399 2.170634 2.511983 1.099650 7 C 2.705976 3.797395 2.393010 3.395322 1.394143 8 H 3.795155 4.876946 3.395127 4.310957 2.172125 9 C 1.491254 2.206915 2.489861 3.465258 2.881708 10 C 2.521593 3.507402 2.896765 3.990960 2.499787 11 H 2.115785 2.596696 2.947186 3.776521 3.431088 12 H 2.149281 2.481088 3.392119 4.308268 3.836378 13 H 3.272057 4.142642 3.826903 4.923404 3.391096 14 H 3.288226 4.241419 3.505822 4.535607 3.006740 15 O 4.758760 5.544467 5.078729 6.039396 4.414926 16 C 3.727625 4.431210 4.146401 5.064388 3.737061 17 O 3.686135 4.101301 4.526021 5.415795 4.511305 18 C 2.899097 3.639494 2.979594 3.764179 2.647482 19 C 2.827424 2.961997 3.805738 4.533814 4.197042 20 C 2.151095 2.531525 2.658564 3.299575 3.022245 21 H 3.607575 4.368910 3.273076 3.875657 2.680275 22 O 3.383622 3.139769 4.563201 5.181565 5.186791 23 H 2.441688 2.493515 2.726023 2.994341 3.371816 6 7 8 9 10 6 H 0.000000 7 C 2.172251 0.000000 8 H 2.515256 1.102309 0.000000 9 C 3.975416 2.514080 3.503196 0.000000 10 C 3.475248 1.489584 2.204202 1.522271 0.000000 11 H 4.453042 3.234928 4.194713 1.125955 2.170861 12 H 4.934531 3.297554 4.174763 1.120531 2.173764 13 H 4.310838 2.152529 2.492647 2.176221 1.125487 14 H 3.838098 2.124273 2.587274 2.176806 1.125172 15 O 5.012638 3.237001 2.952995 4.252828 3.324445 16 C 4.453617 2.772624 2.890539 3.453005 2.873779 17 O 5.393488 3.658826 4.045353 3.308361 3.259517 18 C 3.286011 2.195494 2.587783 3.195248 2.841939 19 C 5.117599 3.757491 4.440604 2.921605 3.435674 20 C 3.821025 2.945122 3.689690 2.819730 3.179557 21 H 2.942241 2.491687 2.591689 4.076279 3.560765 22 O 6.147559 4.826629 5.578194 3.446642 4.282650 23 H 4.005716 3.692920 4.466390 3.528361 4.081038 11 12 13 14 15 11 H 0.000000 12 H 1.806582 0.000000 13 H 2.921651 2.279734 0.000000 14 H 2.273061 2.884668 1.799793 0.000000 15 O 5.245185 4.139314 2.526577 4.105478 0.000000 16 C 4.538255 3.326823 2.310584 3.877851 1.220785 17 O 4.357801 2.741980 2.612155 4.278175 2.238802 18 C 4.276230 3.419192 2.865022 3.899235 2.496908 19 C 3.951914 2.388238 3.217833 4.515670 3.408689 20 C 3.870542 2.870150 3.344188 4.277297 3.536225 21 H 5.088637 4.449394 3.680201 4.497788 2.952191 22 O 4.284439 2.648445 4.057576 5.273714 4.441020 23 H 4.449527 3.648933 4.388145 5.125193 4.534234 16 17 18 19 20 16 C 0.000000 17 O 1.411081 0.000000 18 C 1.484970 2.359256 0.000000 19 C 2.280276 1.408662 2.331087 0.000000 20 C 2.329186 2.359957 1.411291 1.489641 0.000000 21 H 2.258766 3.346576 1.096077 3.344628 2.231689 22 O 3.407533 2.233276 3.539742 1.220295 2.504634 23 H 3.342181 3.337266 2.231794 2.245131 1.095658 21 22 23 21 H 0.000000 22 O 4.529650 0.000000 23 H 2.678378 2.929277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319627 -1.388715 0.126949 2 1 0 1.143105 -2.470866 0.014989 3 6 0 2.300343 -0.750127 -0.632482 4 1 0 2.923747 -1.316654 -1.338856 5 6 0 2.330285 0.644787 -0.620131 6 1 0 2.977196 1.194682 -1.318954 7 6 0 1.384099 1.316370 0.152749 8 1 0 1.246199 2.404885 0.046906 9 6 0 0.909133 -0.795177 1.431958 10 6 0 0.912177 0.727083 1.436840 11 1 0 1.634348 -1.169471 2.207677 12 1 0 -0.105505 -1.172575 1.721218 13 1 0 -0.119327 1.106724 1.678900 14 1 0 1.585211 1.102531 2.256642 15 8 0 -1.703861 2.286032 0.103439 16 6 0 -1.352072 1.179641 -0.274001 17 8 0 -2.058189 0.081027 0.260409 18 6 0 -0.263414 0.677190 -1.150073 19 6 0 -1.468949 -1.097356 -0.238129 20 6 0 -0.315433 -0.732491 -1.107212 21 1 0 0.113587 1.271675 -1.990217 22 8 0 -1.978049 -2.146480 0.121421 23 1 0 -0.012542 -1.402791 -1.919259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203142 0.8958785 0.6846491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7053959826 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.494093023094E-01 A.U. after 15 cycles Convg = 0.3336D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001204291 -0.001022126 0.001286077 2 1 0.000026516 0.000349624 0.000250939 3 6 0.001034696 -0.000919045 0.000087526 4 1 0.000056904 -0.000193553 -0.000083905 5 6 -0.000058943 -0.000227860 -0.000527330 6 1 -0.000005301 -0.000127034 0.000013188 7 6 0.000665702 -0.001956599 -0.000371428 8 1 0.000084861 -0.000435783 0.000027505 9 6 0.001639845 0.001111057 -0.000623609 10 6 0.000789903 -0.001130425 0.000816955 11 1 -0.000695153 -0.000202634 0.000134968 12 1 -0.002166021 0.000252085 0.001240337 13 1 -0.000603251 0.002305567 -0.000364763 14 1 0.000590465 0.000218306 0.000384161 15 8 -0.001040214 -0.003371574 -0.000158517 16 6 0.000018685 0.001310063 -0.000431005 17 8 -0.000385282 -0.001516787 -0.001654687 18 6 0.001875919 0.000897794 -0.000946278 19 6 0.000383306 0.001820046 -0.000388885 20 6 0.002794684 -0.001242731 0.000927016 21 1 -0.002831311 0.002641151 0.000621539 22 8 -0.000016842 -0.000607000 0.000399568 23 1 -0.000954877 0.002047457 -0.000639372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371574 RMS 0.001150713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004140386 RMS 0.001115496 Search for a saddle point. Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04657 0.00954 0.01068 0.01295 0.01493 Eigenvalues --- 0.01666 0.01871 0.02182 0.02442 0.02663 Eigenvalues --- 0.02915 0.03194 0.03434 0.04000 0.04662 Eigenvalues --- 0.05351 0.05581 0.06874 0.07350 0.07848 Eigenvalues --- 0.09146 0.09865 0.10316 0.10400 0.10692 Eigenvalues --- 0.11059 0.11264 0.11452 0.12589 0.13643 Eigenvalues --- 0.15851 0.16403 0.16485 0.18072 0.20512 Eigenvalues --- 0.21754 0.22590 0.24584 0.28066 0.30745 Eigenvalues --- 0.32523 0.33255 0.34891 0.35392 0.35646 Eigenvalues --- 0.36576 0.36679 0.37849 0.38934 0.40352 Eigenvalues --- 0.42374 0.45839 0.46793 0.47666 0.51101 Eigenvalues --- 0.68193 0.70533 0.71890 0.83853 0.93470 Eigenvalues --- 1.20907 1.22660 1.91216 Eigenvectors required to have negative eigenvalues: D44 D53 D46 D48 D52 1 -0.25947 0.25212 -0.24446 -0.23409 -0.23132 D56 D16 D19 D58 D21 1 0.22554 0.22465 -0.22097 0.20947 -0.20928 RFO step: Lambda0=2.550934055D-05 Lambda=-6.40656971D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01863792 RMS(Int)= 0.00019773 Iteration 2 RMS(Cart)= 0.00024229 RMS(Int)= 0.00005819 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08277 0.00019 0.00000 0.00085 0.00085 2.08363 R2 2.63638 0.00142 0.00000 0.00244 0.00243 2.63881 R3 2.81806 -0.00084 0.00000 -0.00004 0.00000 2.81806 R4 4.61412 -0.00211 0.00000 -0.01867 -0.01860 4.59553 R5 2.07745 0.00001 0.00000 -0.00037 -0.00037 2.07708 R6 2.63672 0.00134 0.00000 0.00457 0.00457 2.64128 R7 2.07804 -0.00002 0.00000 -0.00028 -0.00028 2.07776 R8 2.63455 0.00021 0.00000 -0.00281 -0.00281 2.63174 R9 2.08306 0.00004 0.00000 -0.00014 -0.00014 2.08292 R10 2.81490 -0.00063 0.00000 -0.00091 -0.00094 2.81396 R11 4.70861 -0.00357 0.00000 -0.03107 -0.03114 4.67746 R12 2.87667 0.00080 0.00000 0.00121 0.00122 2.87789 R13 2.12775 -0.00008 0.00000 0.00073 0.00073 2.12848 R14 2.11750 0.00238 0.00000 0.00383 0.00383 2.12132 R15 2.12686 0.00006 0.00000 -0.00917 -0.00917 2.11769 R16 2.12627 -0.00004 0.00000 0.00167 0.00167 2.12794 R17 4.51312 0.00131 0.00000 0.07998 0.07998 4.59309 R18 4.36637 0.00252 0.00000 0.07239 0.07239 4.43876 R19 2.30695 0.00076 0.00000 -0.00211 -0.00211 2.30484 R20 2.66656 -0.00124 0.00000 0.00132 0.00131 2.66786 R21 2.80619 0.00078 0.00000 -0.00336 -0.00333 2.80286 R22 2.66199 0.00190 0.00000 -0.00220 -0.00223 2.65975 R23 2.66695 -0.00061 0.00000 -0.00278 -0.00275 2.66420 R24 2.07128 -0.00148 0.00000 -0.00077 -0.00073 2.07055 R25 2.81501 0.00098 0.00000 0.00297 0.00295 2.81797 R26 2.30602 0.00044 0.00000 0.00026 0.00026 2.30628 R27 2.07049 -0.00063 0.00000 -0.00278 -0.00281 2.06768 A1 2.10217 0.00018 0.00000 -0.00127 -0.00130 2.10087 A2 2.02150 0.00014 0.00000 -0.00095 -0.00097 2.02053 A3 2.08023 -0.00019 0.00000 -0.00291 -0.00295 2.07728 A4 2.10891 -0.00002 0.00000 0.00082 0.00082 2.10973 A5 2.05768 0.00018 0.00000 -0.00019 -0.00019 2.05749 A6 2.10449 -0.00012 0.00000 -0.00095 -0.00095 2.10353 A7 2.10241 0.00001 0.00000 -0.00110 -0.00110 2.10131 A8 2.06228 0.00004 0.00000 0.00042 0.00042 2.06269 A9 2.10677 -0.00006 0.00000 0.00072 0.00072 2.10749 A10 2.10292 0.00020 0.00000 0.00202 0.00191 2.10483 A11 2.09711 -0.00040 0.00000 0.00365 0.00359 2.10070 A12 2.01950 0.00044 0.00000 0.00286 0.00273 2.02223 A13 1.98260 -0.00003 0.00000 -0.00019 -0.00024 1.98237 A14 1.86847 0.00039 0.00000 -0.00418 -0.00417 1.86430 A15 1.91889 -0.00021 0.00000 0.00983 0.00981 1.92870 A16 1.90596 -0.00030 0.00000 -0.00499 -0.00499 1.90097 A17 1.91536 0.00044 0.00000 0.00349 0.00345 1.91881 A18 1.86859 -0.00032 0.00000 -0.00461 -0.00460 1.86399 A19 1.97520 0.00097 0.00000 0.00136 0.00133 1.97653 A20 1.92018 0.00034 0.00000 0.00659 0.00659 1.92677 A21 1.88239 0.00027 0.00000 -0.00459 -0.00464 1.87775 A22 1.91364 -0.00151 0.00000 0.00467 0.00459 1.91823 A23 1.91475 -0.00103 0.00000 -0.00883 -0.00879 1.90596 A24 1.85350 0.00098 0.00000 0.00048 0.00053 1.85403 A25 1.89424 -0.00147 0.00000 0.00259 0.00247 1.89672 A26 1.49174 0.00206 0.00000 0.00414 0.00446 1.49621 A27 1.49303 -0.00152 0.00000 0.00713 0.00704 1.50007 A28 1.66777 0.00025 0.00000 -0.02211 -0.02201 1.64576 A29 2.03120 -0.00016 0.00000 -0.01569 -0.01574 2.01546 A30 2.34663 -0.00035 0.00000 0.01821 0.01815 2.36479 A31 1.90377 0.00059 0.00000 -0.00319 -0.00316 1.90062 A32 1.88382 -0.00112 0.00000 0.00120 0.00119 1.88501 A33 1.86819 0.00087 0.00000 0.00537 0.00529 1.87348 A34 2.11864 -0.00125 0.00000 0.00433 0.00413 2.12277 A35 2.18672 0.00014 0.00000 0.00433 0.00415 2.19087 A36 1.90233 0.00098 0.00000 0.00060 0.00059 1.90292 A37 2.02684 -0.00042 0.00000 0.00294 0.00294 2.02978 A38 2.35397 -0.00054 0.00000 -0.00350 -0.00350 2.35047 A39 1.86598 -0.00127 0.00000 -0.00369 -0.00365 1.86233 A40 2.18754 0.00037 0.00000 0.00497 0.00496 2.19251 A41 2.09050 0.00086 0.00000 -0.00166 -0.00167 2.08883 D1 -0.01999 0.00005 0.00000 0.01214 0.01214 -0.00785 D2 2.95597 0.00036 0.00000 0.00985 0.00985 2.96581 D3 2.68714 0.00042 0.00000 -0.00142 -0.00142 2.68572 D4 -0.62009 0.00073 0.00000 -0.00370 -0.00371 -0.62380 D5 -2.93970 -0.00030 0.00000 -0.00118 -0.00118 -2.94088 D6 1.23816 -0.00017 0.00000 0.00807 0.00806 1.24621 D7 -0.78581 0.00010 0.00000 0.01074 0.01076 -0.77505 D8 0.61684 -0.00067 0.00000 0.01181 0.01182 0.62866 D9 -1.48849 -0.00054 0.00000 0.02106 0.02106 -1.46743 D10 2.77074 -0.00027 0.00000 0.02374 0.02376 2.79449 D11 -2.97439 -0.00025 0.00000 0.00263 0.00264 -2.97175 D12 0.00441 -0.00025 0.00000 0.00296 0.00295 0.00736 D13 0.00201 0.00006 0.00000 0.00052 0.00053 0.00254 D14 2.98081 0.00006 0.00000 0.00085 0.00084 2.98165 D15 -2.93933 0.00018 0.00000 0.01625 0.01627 -2.92306 D16 0.59401 -0.00060 0.00000 -0.00952 -0.00950 0.58450 D17 0.03905 0.00019 0.00000 0.01640 0.01641 0.05546 D18 -2.71080 -0.00059 0.00000 -0.00937 -0.00937 -2.72017 D19 -0.54491 0.00042 0.00000 0.01685 0.01685 -0.52806 D20 -2.69222 0.00144 0.00000 0.00488 0.00492 -2.68731 D21 1.57649 -0.00007 0.00000 0.00337 0.00340 1.57990 D22 2.97048 -0.00028 0.00000 -0.00754 -0.00756 2.96292 D23 0.82316 0.00073 0.00000 -0.01951 -0.01950 0.80367 D24 -1.19130 -0.00077 0.00000 -0.02102 -0.02101 -1.21231 D25 -0.04491 -0.00001 0.00000 -0.01796 -0.01797 -0.06288 D26 2.10602 -0.00001 0.00000 -0.00496 -0.00498 2.10104 D27 -2.14802 -0.00028 0.00000 -0.00676 -0.00678 -2.15479 D28 2.03917 0.00025 0.00000 -0.02686 -0.02686 2.01232 D29 -2.09309 0.00026 0.00000 -0.01386 -0.01386 -2.10695 D30 -0.06393 -0.00001 0.00000 -0.01566 -0.01566 -0.07959 D31 -2.20073 -0.00006 0.00000 -0.03333 -0.03333 -2.23406 D32 -0.04981 -0.00005 0.00000 -0.02033 -0.02034 -0.07014 D33 1.97935 -0.00032 0.00000 -0.02213 -0.02213 1.95722 D34 0.70089 -0.00261 0.00000 0.01250 0.01263 0.71352 D35 -1.48214 -0.00302 0.00000 0.00296 0.00308 -1.47906 D36 2.73354 -0.00157 0.00000 0.01069 0.01079 2.74433 D37 -2.34586 -0.00390 0.00000 -0.03613 -0.03614 -2.38200 D38 1.89614 -0.00368 0.00000 -0.01881 -0.01883 1.87732 D39 -0.00230 -0.00414 0.00000 -0.01724 -0.01720 -0.01950 D40 -1.64834 0.00088 0.00000 0.01871 0.01871 -1.62963 D41 -3.09172 -0.00069 0.00000 0.00819 0.00808 -3.08365 D42 -0.00166 0.00060 0.00000 -0.00211 -0.00204 -0.00370 D43 1.50149 -0.00149 0.00000 0.00611 0.00605 1.50754 D44 -2.10285 -0.00186 0.00000 0.03471 0.03472 -2.06813 D45 3.05657 0.00162 0.00000 -0.00825 -0.00844 3.04813 D46 -0.54777 0.00125 0.00000 0.02035 0.02023 -0.52754 D47 -0.02034 -0.00001 0.00000 0.00634 0.00629 -0.01404 D48 2.65851 -0.00038 0.00000 0.03494 0.03496 2.69347 D49 0.02212 -0.00095 0.00000 -0.00280 -0.00284 0.01927 D50 -3.12781 0.00015 0.00000 0.00070 0.00066 -3.12715 D51 0.03269 -0.00059 0.00000 -0.00781 -0.00778 0.02491 D52 2.62307 -0.00046 0.00000 -0.00954 -0.00949 2.61358 D53 -2.62315 0.00026 0.00000 -0.03786 -0.03789 -2.66104 D54 -0.03277 0.00038 0.00000 -0.03959 -0.03960 -0.07237 D55 -0.03491 0.00097 0.00000 0.00689 0.00687 -0.02804 D56 -2.66186 0.00098 0.00000 0.00595 0.00590 -2.65596 D57 3.11724 -0.00043 0.00000 0.00240 0.00240 3.11964 D58 0.49029 -0.00041 0.00000 0.00146 0.00143 0.49172 Item Value Threshold Converged? Maximum Force 0.004140 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.079808 0.001800 NO RMS Displacement 0.018632 0.001200 NO Predicted change in Energy=-3.172945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083376 -0.125720 -0.005647 2 1 0 -0.043012 -0.313851 1.080042 3 6 0 1.087731 0.130162 -0.721862 4 1 0 2.063663 0.155525 -0.216853 5 6 0 1.009825 0.148403 -2.117276 6 1 0 1.925250 0.185958 -2.725132 7 6 0 -0.229548 -0.080167 -2.709901 8 1 0 -0.306216 -0.278883 -3.791362 9 6 0 -1.378424 0.400914 -0.524630 10 6 0 -1.478839 0.381754 -2.044110 11 1 0 -1.464379 1.465299 -0.166380 12 1 0 -2.239847 -0.162665 -0.076902 13 1 0 -2.347412 -0.251404 -2.361151 14 1 0 -1.696641 1.422761 -2.414065 15 8 0 -2.268311 -2.550578 -3.494919 16 6 0 -1.653101 -2.493830 -2.443309 17 8 0 -2.427461 -2.671848 -1.276355 18 6 0 -0.255079 -2.191706 -2.050680 19 6 0 -1.582780 -2.501122 -0.163537 20 6 0 -0.208931 -2.173150 -0.641724 21 1 0 0.588839 -2.416164 -2.712462 22 8 0 -2.099285 -2.639163 0.933559 23 1 0 0.656672 -2.442113 -0.028862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102607 0.000000 3 C 1.396399 2.173151 0.000000 4 H 2.175657 2.518001 1.099145 0.000000 5 C 2.393576 3.397791 1.397706 2.173069 0.000000 6 H 3.395190 4.313144 2.172013 2.512279 1.099501 7 C 2.708585 3.801720 2.394110 3.395535 1.392658 8 H 3.795360 4.878635 3.395915 4.310702 2.171890 9 C 1.491253 2.206623 2.488800 3.464520 2.881669 10 C 2.521939 3.507960 2.898088 3.992413 2.500651 11 H 2.112900 2.596002 2.933329 3.763660 3.414952 12 H 2.157964 2.487460 3.402131 4.317525 3.849708 13 H 3.269565 4.141976 3.825319 4.921502 3.389744 14 H 3.286471 4.237817 3.505295 4.535803 3.006166 15 O 4.777959 5.557442 5.112654 6.069160 4.464144 16 C 3.743552 4.445075 4.166639 5.078437 3.765484 17 O 3.686760 4.098579 4.529382 5.411726 4.525030 18 C 2.912034 3.656874 2.993320 3.774782 2.660926 19 C 2.813481 2.949835 3.790384 4.511891 4.190308 20 C 2.147633 2.539488 2.644429 3.281452 3.008692 21 H 3.608996 4.382013 3.270345 3.875145 2.666173 22 O 3.356098 3.107537 4.535047 5.144304 5.171526 23 H 2.431848 2.499745 2.698640 2.960183 3.346186 6 7 8 9 10 6 H 0.000000 7 C 2.171223 0.000000 8 H 2.516420 1.102236 0.000000 9 C 3.975258 2.515306 3.504753 0.000000 10 C 3.477060 1.489086 2.205533 1.522915 0.000000 11 H 4.435483 3.222231 4.186169 1.126343 2.167982 12 H 4.947998 3.313727 4.189230 1.122556 2.178401 13 H 4.310384 2.153206 2.492537 2.176526 1.120635 14 H 3.839862 2.121008 2.593419 2.171497 1.126056 15 O 5.066277 3.297838 3.016338 4.280867 3.365514 16 C 4.479429 2.814844 2.921872 3.483722 2.908386 17 O 5.404822 3.688182 4.068319 3.332782 3.288436 18 C 3.295756 2.212198 2.586790 3.211294 2.849619 19 C 5.107684 3.765133 4.441743 2.931546 3.443593 20 C 3.802724 2.942509 3.676675 2.829705 3.179133 21 H 2.925268 2.475206 2.555997 4.073409 3.542645 22 O 6.128965 4.828994 5.577715 3.447901 4.286887 23 H 3.973149 3.681323 4.445574 3.531317 4.073800 11 12 13 14 15 11 H 0.000000 12 H 1.805443 0.000000 13 H 2.922984 2.288501 0.000000 14 H 2.260053 2.875931 1.796979 0.000000 15 O 5.277570 4.169625 2.564739 4.157220 0.000000 16 C 4.571075 3.373200 2.348892 3.916943 1.219666 17 O 4.390394 2.787451 2.653627 4.312111 2.227568 18 C 4.287969 3.457182 2.870370 3.908264 2.503541 19 C 3.968189 2.430560 3.236573 4.524898 3.401544 20 C 3.878198 2.913021 3.350021 4.276102 3.538957 21 H 5.075824 4.475030 3.664857 4.477701 2.965403 22 O 4.296462 2.678401 4.076527 5.279009 4.432588 23 H 4.448105 3.686192 4.388997 5.115127 4.536611 16 17 18 19 20 16 C 0.000000 17 O 1.411773 0.000000 18 C 1.483207 2.355708 0.000000 19 C 2.280868 1.407480 2.328054 0.000000 20 C 2.331131 2.360790 1.409834 1.491203 0.000000 21 H 2.259375 3.350499 1.095689 3.349652 2.232364 22 O 3.409317 2.234388 3.536523 1.220431 2.504420 23 H 3.341748 3.334801 2.231981 2.244274 1.094171 21 22 23 21 H 0.000000 22 O 4.535329 0.000000 23 H 2.684582 2.925813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335688 -1.368905 0.126439 2 1 0 1.174131 -2.454688 0.022909 3 6 0 2.304229 -0.722568 -0.644345 4 1 0 2.923749 -1.283530 -1.358234 5 6 0 2.322822 0.674971 -0.633394 6 1 0 2.956383 1.228480 -1.341299 7 6 0 1.382645 1.339166 0.150448 8 1 0 1.222446 2.423690 0.036128 9 6 0 0.940149 -0.776650 1.436637 10 6 0 0.920389 0.746136 1.435753 11 1 0 1.693169 -1.131634 2.195318 12 1 0 -0.058898 -1.172287 1.761456 13 1 0 -0.107317 1.114541 1.688580 14 1 0 1.599838 1.125841 2.249494 15 8 0 -1.787637 2.246842 0.116223 16 6 0 -1.394005 1.161115 -0.275996 17 8 0 -2.068049 0.041560 0.258202 18 6 0 -0.288626 0.687189 -1.144002 19 6 0 -1.443164 -1.118867 -0.235686 20 6 0 -0.299504 -0.722104 -1.106494 21 1 0 0.099425 1.299267 -1.965775 22 8 0 -1.919981 -2.183765 0.122214 23 1 0 0.018670 -1.383672 -1.917852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197597 0.8897185 0.6816703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2095620821 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497209105378E-01 A.U. after 15 cycles Convg = 0.4901D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001111 0.001902815 0.000157180 2 1 -0.000063748 -0.000313390 -0.000214756 3 6 -0.001356038 -0.001393121 0.000186182 4 1 0.000057131 -0.000280551 -0.000061231 5 6 -0.001272475 -0.000277296 -0.000076845 6 1 0.000034881 -0.000187327 0.000040341 7 6 0.000726770 -0.001757319 -0.000475319 8 1 0.000092972 0.000352377 -0.000005294 9 6 0.000795047 0.000484692 -0.000514102 10 6 0.002859068 0.001221949 0.001713349 11 1 -0.000744362 -0.000168312 0.000382438 12 1 -0.000255144 -0.000167870 0.000434315 13 1 -0.002058510 -0.000266681 -0.001038998 14 1 0.000329095 0.000033571 -0.000034806 15 8 0.000093982 -0.003313742 -0.003431432 16 6 -0.001288400 0.004100125 0.002398852 17 8 -0.000364325 -0.001710827 0.000703639 18 6 0.004321424 0.001026104 -0.000580075 19 6 0.000297133 0.001405382 0.000108020 20 6 -0.000185251 -0.003688132 -0.000343027 21 1 -0.002923699 0.001530960 0.000756106 22 8 -0.000140337 -0.000398098 0.000163282 23 1 0.000043676 0.001864690 -0.000267820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321424 RMS 0.001405538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003065393 RMS 0.000724385 Search for a saddle point. Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04748 0.00091 0.01060 0.01296 0.01559 Eigenvalues --- 0.01693 0.02095 0.02426 0.02593 0.02753 Eigenvalues --- 0.02932 0.03393 0.03495 0.04008 0.04658 Eigenvalues --- 0.05367 0.05579 0.06894 0.07350 0.07889 Eigenvalues --- 0.09154 0.09905 0.10307 0.10475 0.10727 Eigenvalues --- 0.11066 0.11270 0.11451 0.12551 0.13656 Eigenvalues --- 0.15842 0.16432 0.16496 0.17967 0.20500 Eigenvalues --- 0.21757 0.22607 0.24577 0.28047 0.30731 Eigenvalues --- 0.32522 0.33258 0.34897 0.35400 0.35641 Eigenvalues --- 0.36569 0.36681 0.37790 0.38957 0.40348 Eigenvalues --- 0.42387 0.45843 0.46760 0.47537 0.51090 Eigenvalues --- 0.68337 0.70513 0.71983 0.83929 0.93478 Eigenvalues --- 1.20915 1.22654 1.90766 Eigenvectors required to have negative eigenvalues: D44 D46 D53 D48 D52 1 -0.26862 -0.26588 0.25546 -0.23887 -0.22984 D19 D16 D56 D21 D58 1 -0.22460 0.22408 0.22035 -0.21002 0.20686 RFO step: Lambda0=9.110137157D-06 Lambda=-1.61700551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.05635957 RMS(Int)= 0.00242214 Iteration 2 RMS(Cart)= 0.00310387 RMS(Int)= 0.00069929 Iteration 3 RMS(Cart)= 0.00001437 RMS(Int)= 0.00069928 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08363 -0.00016 0.00000 0.00058 0.00058 2.08421 R2 2.63881 -0.00135 0.00000 0.00523 0.00531 2.64412 R3 2.81806 -0.00088 0.00000 0.00179 0.00237 2.82043 R4 4.59553 -0.00105 0.00000 -0.03995 -0.03892 4.55661 R5 2.07708 0.00002 0.00000 -0.00033 -0.00033 2.07676 R6 2.64128 0.00013 0.00000 -0.00257 -0.00249 2.63879 R7 2.07776 0.00000 0.00000 0.00035 0.00035 2.07810 R8 2.63174 -0.00118 0.00000 0.00130 0.00129 2.63303 R9 2.08292 -0.00006 0.00000 -0.00107 -0.00107 2.08186 R10 2.81396 -0.00069 0.00000 -0.00041 -0.00076 2.81320 R11 4.67746 -0.00183 0.00000 -0.03238 -0.03308 4.64439 R12 2.87789 0.00018 0.00000 0.00079 0.00079 2.87868 R13 2.12848 0.00002 0.00000 0.00332 0.00332 2.13180 R14 2.12132 0.00067 0.00000 -0.00851 -0.00878 2.11254 R15 2.11769 0.00237 0.00000 0.01657 0.01697 2.13466 R16 2.12794 -0.00002 0.00000 0.00209 0.00209 2.13003 R17 4.59309 0.00084 0.00000 0.21830 0.21666 4.80975 R18 4.43876 0.00124 0.00000 0.13095 0.13223 4.57100 R19 2.30484 0.00307 0.00000 0.00657 0.00657 2.31140 R20 2.66786 0.00080 0.00000 -0.00121 -0.00100 2.66687 R21 2.80286 0.00117 0.00000 0.00354 0.00383 2.80668 R22 2.65975 0.00063 0.00000 -0.00040 -0.00047 2.65928 R23 2.66420 -0.00061 0.00000 0.00093 0.00079 2.66499 R24 2.07055 -0.00220 0.00000 -0.01642 -0.01613 2.05442 R25 2.81797 0.00037 0.00000 0.00196 0.00159 2.81955 R26 2.30628 0.00025 0.00000 -0.00036 -0.00036 2.30592 R27 2.06768 -0.00008 0.00000 -0.00232 -0.00286 2.06482 A1 2.10087 0.00007 0.00000 0.00366 0.00366 2.10453 A2 2.02053 -0.00006 0.00000 0.00000 0.00021 2.02073 A3 2.07728 0.00031 0.00000 -0.01530 -0.01601 2.06127 A4 2.10973 -0.00008 0.00000 0.00324 0.00326 2.11299 A5 2.05749 0.00029 0.00000 -0.00844 -0.00862 2.04887 A6 2.10353 -0.00019 0.00000 0.00293 0.00300 2.10653 A7 2.10131 -0.00008 0.00000 0.00051 0.00059 2.10190 A8 2.06269 0.00018 0.00000 -0.00011 -0.00040 2.06230 A9 2.10749 -0.00011 0.00000 -0.00280 -0.00271 2.10478 A10 2.10483 0.00018 0.00000 0.00106 0.00113 2.10596 A11 2.10070 -0.00040 0.00000 -0.00452 -0.00466 2.09604 A12 2.02223 0.00030 0.00000 0.00762 0.00765 2.02988 A13 1.98237 -0.00042 0.00000 -0.00535 -0.00653 1.97584 A14 1.86430 0.00036 0.00000 -0.01382 -0.01344 1.85085 A15 1.92870 -0.00037 0.00000 0.01993 0.02056 1.94926 A16 1.90097 0.00009 0.00000 -0.00941 -0.00934 1.89163 A17 1.91881 0.00052 0.00000 0.01233 0.01242 1.93123 A18 1.86399 -0.00016 0.00000 -0.00510 -0.00552 1.85847 A19 1.97653 0.00061 0.00000 -0.00438 -0.00434 1.97219 A20 1.92677 -0.00080 0.00000 -0.00394 -0.00477 1.92199 A21 1.87775 0.00012 0.00000 0.00294 0.00284 1.88059 A22 1.91823 0.00008 0.00000 0.03497 0.03549 1.95372 A23 1.90596 -0.00039 0.00000 -0.01397 -0.01429 1.89167 A24 1.85403 0.00036 0.00000 -0.01763 -0.01713 1.83690 A25 1.89672 -0.00112 0.00000 -0.07139 -0.07173 1.82499 A26 1.49621 0.00136 0.00000 0.05162 0.05306 1.54927 A27 1.50007 -0.00017 0.00000 0.00898 0.01006 1.51014 A28 1.64576 0.00035 0.00000 0.02614 0.02642 1.67217 A29 2.01546 0.00115 0.00000 0.03942 0.03764 2.05311 A30 2.36479 -0.00116 0.00000 -0.04548 -0.04763 2.31716 A31 1.90062 0.00013 0.00000 0.01276 0.01180 1.91241 A32 1.88501 -0.00056 0.00000 -0.00829 -0.00782 1.87719 A33 1.87348 -0.00013 0.00000 -0.01198 -0.01154 1.86194 A34 2.12277 -0.00073 0.00000 -0.03904 -0.03895 2.08382 A35 2.19087 0.00054 0.00000 0.05041 0.05026 2.24113 A36 1.90292 0.00028 0.00000 0.00215 0.00202 1.90494 A37 2.02978 -0.00029 0.00000 -0.00167 -0.00162 2.02816 A38 2.35047 0.00001 0.00000 -0.00051 -0.00045 2.35003 A39 1.86233 0.00030 0.00000 0.00614 0.00582 1.86815 A40 2.19251 -0.00030 0.00000 -0.01743 -0.01709 2.17542 A41 2.08883 0.00035 0.00000 0.01304 0.01307 2.10189 D1 -0.00785 -0.00030 0.00000 0.00687 0.00699 -0.00086 D2 2.96581 -0.00020 0.00000 -0.00808 -0.00782 2.95800 D3 2.68572 0.00049 0.00000 -0.02233 -0.02226 2.66346 D4 -0.62380 0.00060 0.00000 -0.03728 -0.03707 -0.66087 D5 -2.94088 0.00005 0.00000 0.04369 0.04382 -2.89706 D6 1.24621 -0.00004 0.00000 0.06803 0.06807 1.31429 D7 -0.77505 0.00014 0.00000 0.07155 0.07175 -0.70330 D8 0.62866 -0.00073 0.00000 0.07042 0.07055 0.69922 D9 -1.46743 -0.00083 0.00000 0.09476 0.09481 -1.37262 D10 2.79449 -0.00065 0.00000 0.09827 0.09848 2.89297 D11 -2.97175 -0.00024 0.00000 0.00616 0.00611 -2.96564 D12 0.00736 -0.00030 0.00000 -0.01062 -0.01066 -0.00330 D13 0.00254 -0.00013 0.00000 -0.00870 -0.00861 -0.00607 D14 2.98165 -0.00018 0.00000 -0.02548 -0.02538 2.95627 D15 -2.92306 -0.00014 0.00000 0.04185 0.04189 -2.88117 D16 0.58450 -0.00044 0.00000 0.02704 0.02697 0.61147 D17 0.05546 -0.00020 0.00000 0.02534 0.02541 0.08087 D18 -2.72017 -0.00050 0.00000 0.01052 0.01049 -2.70968 D19 -0.52806 0.00039 0.00000 0.00853 0.00891 -0.51915 D20 -2.68731 0.00044 0.00000 -0.03113 -0.03096 -2.71827 D21 1.57990 0.00037 0.00000 -0.00972 -0.00970 1.57020 D22 2.96292 0.00012 0.00000 -0.00443 -0.00421 2.95871 D23 0.80367 0.00017 0.00000 -0.04410 -0.04407 0.75960 D24 -1.21231 0.00010 0.00000 -0.02269 -0.02282 -1.23513 D25 -0.06288 0.00026 0.00000 -0.05232 -0.05268 -0.11556 D26 2.10104 -0.00028 0.00000 -0.03401 -0.03458 2.06646 D27 -2.15479 -0.00002 0.00000 -0.04348 -0.04373 -2.19853 D28 2.01232 0.00050 0.00000 -0.07960 -0.07977 1.93255 D29 -2.10695 -0.00003 0.00000 -0.06129 -0.06167 -2.16862 D30 -0.07959 0.00022 0.00000 -0.07076 -0.07082 -0.15042 D31 -2.23406 0.00065 0.00000 -0.08421 -0.08488 -2.31893 D32 -0.07014 0.00011 0.00000 -0.06590 -0.06678 -0.13692 D33 1.95722 0.00037 0.00000 -0.07537 -0.07593 1.88129 D34 0.71352 -0.00024 0.00000 0.05145 0.05081 0.76433 D35 -1.47906 -0.00052 0.00000 0.03480 0.03387 -1.44519 D36 2.74433 -0.00030 0.00000 0.04306 0.04238 2.78671 D37 -2.38200 0.00001 0.00000 0.00907 0.00835 -2.37364 D38 1.87732 -0.00102 0.00000 -0.02372 -0.02345 1.85387 D39 -0.01950 -0.00113 0.00000 -0.03574 -0.03498 -0.05448 D40 -1.62963 0.00030 0.00000 -0.04378 -0.04409 -1.67372 D41 -3.08365 -0.00099 0.00000 -0.10071 -0.10470 3.09484 D42 -0.00370 0.00061 0.00000 -0.01374 -0.01311 -0.01680 D43 1.50754 -0.00005 0.00000 0.04730 0.04805 1.55559 D44 -2.06813 -0.00056 0.00000 0.06087 0.06234 -2.00579 D45 3.04813 0.00220 0.00000 0.14550 0.14290 -3.09215 D46 -0.52754 0.00169 0.00000 0.15906 0.15720 -0.37035 D47 -0.01404 0.00000 0.00000 0.02819 0.02735 0.01330 D48 2.69347 -0.00051 0.00000 0.04175 0.04164 2.73511 D49 0.01927 -0.00097 0.00000 -0.00506 -0.00540 0.01388 D50 -3.12715 -0.00013 0.00000 -0.00984 -0.01021 -3.13735 D51 0.02491 -0.00057 0.00000 -0.03015 -0.02943 -0.00452 D52 2.61358 0.00020 0.00000 -0.02127 -0.02058 2.59300 D53 -2.66104 0.00037 0.00000 -0.01506 -0.01477 -2.67581 D54 -0.07237 0.00115 0.00000 -0.00618 -0.00592 -0.07829 D55 -0.02804 0.00096 0.00000 0.02247 0.02240 -0.00564 D56 -2.65596 0.00049 0.00000 0.02559 0.02529 -2.63067 D57 3.11964 -0.00010 0.00000 0.02850 0.02846 -3.13508 D58 0.49172 -0.00058 0.00000 0.03162 0.03136 0.52308 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.231000 0.001800 NO RMS Displacement 0.058031 0.001200 NO Predicted change in Energy=-9.358425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120510 -0.193298 -0.036866 2 1 0 -0.091581 -0.431118 1.039716 3 6 0 1.059709 0.077143 -0.738099 4 1 0 2.035872 0.059280 -0.233593 5 6 0 0.978040 0.147465 -2.130321 6 1 0 1.891946 0.191685 -2.740342 7 6 0 -0.263866 -0.058744 -2.727438 8 1 0 -0.341663 -0.256063 -3.808499 9 6 0 -1.388672 0.417767 -0.532787 10 6 0 -1.504287 0.411277 -2.051710 11 1 0 -1.376506 1.489712 -0.181510 12 1 0 -2.286425 -0.058473 -0.067006 13 1 0 -2.391643 -0.191965 -2.404875 14 1 0 -1.705728 1.465035 -2.397416 15 8 0 -2.146071 -2.634388 -3.497519 16 6 0 -1.608237 -2.480452 -2.409808 17 8 0 -2.400227 -2.663628 -1.256200 18 6 0 -0.213431 -2.162710 -2.010469 19 6 0 -1.563996 -2.498015 -0.136560 20 6 0 -0.182778 -2.176958 -0.600624 21 1 0 0.598745 -2.359991 -2.705707 22 8 0 -2.093055 -2.628946 0.955198 23 1 0 0.683704 -2.466204 -0.001085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102916 0.000000 3 C 1.399208 2.178170 0.000000 4 H 2.180019 2.527422 1.098972 0.000000 5 C 2.388616 3.395288 1.396387 2.173560 0.000000 6 H 3.392193 4.314059 2.171339 2.514366 1.099684 7 C 2.697745 3.789431 2.393279 3.394405 1.393341 8 H 3.778632 4.857815 3.391492 4.304889 2.172724 9 C 1.492505 2.208125 2.480474 3.456231 2.868189 10 C 2.517924 3.501754 2.900223 3.995270 2.497544 11 H 2.104986 2.613811 2.870590 3.700428 3.338170 12 H 2.170316 2.486169 3.415461 4.327109 3.867352 13 H 3.281083 4.148817 3.842186 4.937659 3.397846 14 H 3.291682 4.244377 3.511014 4.545090 3.001656 15 O 4.694458 5.446267 5.024323 5.949597 4.400909 16 C 3.615972 4.289432 4.056333 4.946279 3.697686 17 O 3.575810 3.947806 4.444256 5.304614 4.480962 18 C 2.789682 3.509542 2.873456 3.626830 2.602091 19 C 2.721270 2.797087 3.725200 4.416812 4.175595 20 C 2.063155 2.397288 2.577527 3.171417 3.015032 21 H 3.512064 4.269109 3.166005 3.745605 2.600436 22 O 3.287478 2.973801 4.486658 5.068316 5.163382 23 H 2.411254 2.413692 2.674543 2.874106 3.384013 6 7 8 9 10 6 H 0.000000 7 C 2.170347 0.000000 8 H 2.516038 1.101671 0.000000 9 C 3.960666 2.511722 3.504364 0.000000 10 C 3.472295 1.488681 2.209829 1.523331 0.000000 11 H 4.349169 3.180791 4.156161 1.128100 2.162637 12 H 4.966698 3.341952 4.221363 1.117907 2.184366 13 H 4.313799 2.156207 2.485294 2.209624 1.129614 14 H 3.831746 2.123625 2.610365 2.161975 1.127163 15 O 4.986541 3.281716 3.001505 4.321914 3.431956 16 C 4.415977 2.787990 2.916925 3.459926 2.915670 17 O 5.364536 3.676139 4.067958 3.322885 3.300089 18 C 3.241683 2.223345 2.623864 3.197437 2.879830 19 C 5.094871 3.788539 4.472537 2.947799 3.483582 20 C 3.807013 3.002789 3.742398 2.862059 3.248230 21 H 2.860878 2.457703 2.554805 4.048129 3.539828 22 O 6.123171 4.849091 5.602746 3.463050 4.316376 23 H 4.003468 3.758557 4.520232 3.590924 4.155991 11 12 13 14 15 11 H 0.000000 12 H 1.799428 0.000000 13 H 2.966799 2.344039 0.000000 14 H 2.240365 2.844133 1.793372 0.000000 15 O 5.347555 4.292255 2.686932 4.267247 0.000000 16 C 4.558641 3.437243 2.418867 3.946710 1.223142 17 O 4.410578 2.866001 2.725554 4.339419 2.255872 18 C 4.247119 3.535840 2.963782 3.941727 2.483726 19 C 3.992385 2.545212 3.338880 4.564791 3.413715 20 C 3.878803 3.032829 3.474853 4.337274 3.529272 21 H 5.009331 4.536951 3.705841 4.476210 2.869891 22 O 4.332308 2.773017 4.161505 5.305726 4.453036 23 H 4.463887 3.824026 4.517535 5.187140 4.501218 16 17 18 19 20 16 C 0.000000 17 O 1.411245 0.000000 18 C 1.485232 2.366837 0.000000 19 C 2.273746 1.407233 2.334093 0.000000 20 C 2.323185 2.362987 1.410250 1.492044 0.000000 21 H 2.229985 3.344712 1.087154 3.361103 2.252921 22 O 3.402994 2.232900 3.541969 1.220239 2.504802 23 H 3.324928 3.335404 2.221392 2.252004 1.092658 21 22 23 21 H 0.000000 22 O 4.551961 0.000000 23 H 2.708040 2.941318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186393 -1.398225 0.076255 2 1 0 0.917500 -2.459384 -0.058141 3 6 0 2.186995 -0.812695 -0.707157 4 1 0 2.724317 -1.394840 -1.468821 5 6 0 2.321439 0.575818 -0.645071 6 1 0 2.972844 1.104665 -1.355914 7 6 0 1.454028 1.284047 0.184030 8 1 0 1.351912 2.376762 0.087969 9 6 0 0.934855 -0.831796 1.433995 10 6 0 0.999986 0.689688 1.471180 11 1 0 1.750902 -1.239137 2.097885 12 1 0 -0.032285 -1.195569 1.860639 13 1 0 0.015612 1.146742 1.784448 14 1 0 1.735595 0.994638 2.268915 15 8 0 -1.649130 2.343020 0.047450 16 6 0 -1.299763 1.207796 -0.244587 17 8 0 -2.035990 0.135240 0.302410 18 6 0 -0.232759 0.677784 -1.131438 19 6 0 -1.497567 -1.057148 -0.215871 20 6 0 -0.356098 -0.727001 -1.118227 21 1 0 0.174700 1.312667 -1.914257 22 8 0 -2.025925 -2.092749 0.154739 23 1 0 -0.107785 -1.380240 -1.958179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2102609 0.9029591 0.6921390 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9606526379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.475024733211E-01 A.U. after 16 cycles Convg = 0.3289D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002340257 -0.005518261 0.007214326 2 1 0.000379936 0.003961431 0.002134810 3 6 0.005407240 0.003563059 -0.007073203 4 1 -0.000212720 0.000663134 0.000044179 5 6 0.005525073 0.001162113 0.005651105 6 1 0.000113717 0.000225143 0.000115702 7 6 -0.002475658 -0.006511475 0.002645110 8 1 -0.000181500 0.000114363 -0.000042623 9 6 0.001370481 0.001906991 -0.002815437 10 6 -0.001551069 -0.000077402 -0.002046272 11 1 -0.001178633 -0.000371684 0.000498796 12 1 -0.000860467 -0.003418199 0.000453951 13 1 0.002939455 0.000464832 0.003685198 14 1 0.000673968 -0.000179008 -0.000695558 15 8 -0.003410899 0.000948012 0.005915758 16 6 0.002083190 -0.005201080 -0.006571151 17 8 0.000179571 0.000743107 -0.004449425 18 6 -0.011430352 0.002279929 -0.009328911 19 6 0.000004038 -0.000451540 0.000082581 20 6 0.000493261 0.007579849 0.001733393 21 1 0.003837812 -0.001161862 0.000760722 22 8 0.000089926 -0.000311578 0.000431487 23 1 0.000543887 -0.000409875 0.001655461 ------------------------------------------------------------------- Cartesian Forces: Max 0.011430352 RMS 0.003456905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011649538 RMS 0.003349393 Search for a saddle point. Step number 16 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04770 -0.00215 0.01067 0.01299 0.01559 Eigenvalues --- 0.01706 0.02107 0.02426 0.02606 0.02929 Eigenvalues --- 0.03003 0.03404 0.03933 0.04158 0.04771 Eigenvalues --- 0.05469 0.05797 0.06982 0.07349 0.08224 Eigenvalues --- 0.09168 0.09884 0.10272 0.10436 0.10774 Eigenvalues --- 0.11066 0.11252 0.11416 0.12648 0.13699 Eigenvalues --- 0.15811 0.16362 0.17215 0.17951 0.20605 Eigenvalues --- 0.21786 0.22827 0.24589 0.27971 0.30665 Eigenvalues --- 0.32508 0.33258 0.34867 0.35392 0.35635 Eigenvalues --- 0.36572 0.36680 0.37644 0.39044 0.40316 Eigenvalues --- 0.42403 0.45546 0.46571 0.47442 0.51194 Eigenvalues --- 0.68425 0.70624 0.71832 0.84164 0.93912 Eigenvalues --- 1.20970 1.22697 1.90458 Eigenvectors required to have negative eigenvalues: D53 D44 D46 D52 D16 1 0.25391 -0.24850 -0.23622 -0.23063 0.22790 D56 D19 D48 D58 D21 1 0.22315 -0.22115 -0.21987 0.21434 -0.21083 RFO step: Lambda0=8.481109201D-05 Lambda=-6.15673217D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.06589467 RMS(Int)= 0.00168182 Iteration 2 RMS(Cart)= 0.00204488 RMS(Int)= 0.00048997 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00048996 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08421 0.00124 0.00000 0.00038 0.00038 2.08459 R2 2.64412 0.00610 0.00000 0.00376 0.00379 2.64791 R3 2.82043 0.00363 0.00000 0.00433 0.00492 2.82534 R4 4.55661 0.00240 0.00000 -0.09055 -0.08956 4.46705 R5 2.07676 -0.00018 0.00000 0.00009 0.00009 2.07685 R6 2.63879 -0.00280 0.00000 -0.00352 -0.00365 2.63514 R7 2.07810 0.00004 0.00000 0.00136 0.00136 2.07947 R8 2.63303 0.00770 0.00000 -0.00093 -0.00108 2.63195 R9 2.08186 0.00003 0.00000 -0.00197 -0.00197 2.07989 R10 2.81320 0.00110 0.00000 -0.00304 -0.00355 2.80965 R11 4.64439 -0.00308 0.00000 -0.11943 -0.12058 4.52381 R12 2.87868 0.00354 0.00000 -0.00127 -0.00112 2.87755 R13 2.13180 -0.00021 0.00000 0.00341 0.00341 2.13521 R14 2.11254 0.00211 0.00000 -0.00037 -0.00046 2.11208 R15 2.13466 0.00370 0.00000 -0.01023 -0.00995 2.12471 R16 2.13003 -0.00007 0.00000 0.00283 0.00283 2.13286 R17 4.80975 -0.00137 0.00000 0.18279 0.18211 4.99187 R18 4.57100 -0.00419 0.00000 0.10405 0.10490 4.67589 R19 2.31140 -0.00388 0.00000 -0.00610 -0.00610 2.30531 R20 2.66687 -0.00360 0.00000 0.00436 0.00421 2.67108 R21 2.80668 -0.00608 0.00000 0.00189 0.00202 2.80870 R22 2.65928 0.00071 0.00000 -0.00753 -0.00777 2.65152 R23 2.66499 0.00318 0.00000 -0.00228 -0.00203 2.66295 R24 2.05442 0.00391 0.00000 0.00467 0.00508 2.05951 R25 2.81955 0.00037 0.00000 -0.00263 -0.00265 2.81690 R26 2.30592 0.00038 0.00000 -0.00017 -0.00017 2.30575 R27 2.06482 0.00020 0.00000 0.00532 0.00487 2.06970 A1 2.10453 0.00181 0.00000 0.01365 0.01283 2.11736 A2 2.02073 0.00135 0.00000 -0.00162 -0.00191 2.01882 A3 2.06127 -0.00419 0.00000 -0.03525 -0.03575 2.02552 A4 2.11299 -0.00023 0.00000 -0.00053 -0.00058 2.11241 A5 2.04887 -0.00019 0.00000 -0.00071 -0.00079 2.04808 A6 2.10653 0.00046 0.00000 -0.00101 -0.00095 2.10558 A7 2.10190 -0.00148 0.00000 -0.00583 -0.00575 2.09615 A8 2.06230 0.00241 0.00000 0.01149 0.01125 2.07355 A9 2.10478 -0.00069 0.00000 -0.00470 -0.00456 2.10022 A10 2.10596 -0.00023 0.00000 0.00420 0.00424 2.11020 A11 2.09604 0.00018 0.00000 -0.01777 -0.01781 2.07823 A12 2.02988 -0.00041 0.00000 0.01706 0.01702 2.04691 A13 1.97584 0.00579 0.00000 0.00984 0.00909 1.98493 A14 1.85085 -0.00264 0.00000 -0.02615 -0.02580 1.82505 A15 1.94926 -0.00108 0.00000 0.02014 0.02024 1.96950 A16 1.89163 -0.00151 0.00000 -0.01633 -0.01617 1.87546 A17 1.93123 -0.00167 0.00000 0.00199 0.00172 1.93295 A18 1.85847 0.00074 0.00000 0.00782 0.00772 1.86619 A19 1.97219 -0.00445 0.00000 -0.00240 -0.00228 1.96991 A20 1.92199 0.00592 0.00000 0.01930 0.01931 1.94130 A21 1.88059 0.00160 0.00000 0.00817 0.00781 1.88841 A22 1.95372 -0.00010 0.00000 0.00334 0.00294 1.95666 A23 1.89167 0.00001 0.00000 -0.00136 -0.00119 1.89048 A24 1.83690 -0.00293 0.00000 -0.02924 -0.02899 1.80790 A25 1.82499 0.01165 0.00000 0.04933 0.04930 1.87429 A26 1.54927 0.00872 0.00000 0.04988 0.05129 1.60055 A27 1.51014 -0.00169 0.00000 0.01131 0.01009 1.52023 A28 1.67217 -0.01142 0.00000 -0.08624 -0.08554 1.58664 A29 2.05311 -0.00397 0.00000 -0.02046 -0.02096 2.03214 A30 2.31716 0.00148 0.00000 0.03327 0.03356 2.35072 A31 1.91241 0.00261 0.00000 -0.01206 -0.01212 1.90029 A32 1.87719 -0.00055 0.00000 0.01069 0.01055 1.88773 A33 1.86194 0.00004 0.00000 0.00404 0.00370 1.86563 A34 2.08382 0.00254 0.00000 0.04359 0.04306 2.12688 A35 2.24113 -0.00181 0.00000 -0.01477 -0.01669 2.22444 A36 1.90494 -0.00033 0.00000 -0.00552 -0.00573 1.89921 A37 2.02816 0.00040 0.00000 0.00175 0.00149 2.02966 A38 2.35003 -0.00010 0.00000 0.00337 0.00311 2.35313 A39 1.86815 -0.00180 0.00000 0.00218 0.00220 1.87035 A40 2.17542 0.00147 0.00000 0.02053 0.02068 2.19609 A41 2.10189 -0.00013 0.00000 -0.00492 -0.00576 2.09613 D1 -0.00086 0.00210 0.00000 0.02966 0.02998 0.02912 D2 2.95800 0.00239 0.00000 0.01585 0.01622 2.97422 D3 2.66346 0.00004 0.00000 -0.02480 -0.02465 2.63881 D4 -0.66087 0.00034 0.00000 -0.03861 -0.03840 -0.69927 D5 -2.89706 -0.00204 0.00000 -0.00041 -0.00001 -2.89707 D6 1.31429 -0.00174 0.00000 0.03096 0.03115 1.34544 D7 -0.70330 -0.00055 0.00000 0.02652 0.02694 -0.67636 D8 0.69922 -0.00030 0.00000 0.04675 0.04679 0.74601 D9 -1.37262 0.00000 0.00000 0.07811 0.07795 -1.29467 D10 2.89297 0.00119 0.00000 0.07368 0.07374 2.96672 D11 -2.96564 0.00076 0.00000 0.00962 0.00978 -2.95586 D12 -0.00330 0.00214 0.00000 0.01511 0.01534 0.01204 D13 -0.00607 0.00097 0.00000 -0.00408 -0.00388 -0.00995 D14 2.95627 0.00236 0.00000 0.00141 0.00169 2.95795 D15 -2.88117 -0.00095 0.00000 0.02403 0.02410 -2.85707 D16 0.61147 0.00062 0.00000 0.00915 0.00926 0.62073 D17 0.08087 0.00036 0.00000 0.02941 0.02956 0.11042 D18 -2.70968 0.00193 0.00000 0.01453 0.01472 -2.69496 D19 -0.51915 -0.00072 0.00000 0.00178 0.00179 -0.51736 D20 -2.71827 -0.00188 0.00000 -0.01608 -0.01592 -2.73419 D21 1.57020 -0.00235 0.00000 0.00410 0.00416 1.57436 D22 2.95871 0.00076 0.00000 -0.01035 -0.01035 2.94837 D23 0.75960 -0.00041 0.00000 -0.02821 -0.02806 0.73154 D24 -1.23513 -0.00087 0.00000 -0.00803 -0.00797 -1.24310 D25 -0.11556 0.00054 0.00000 -0.02848 -0.02894 -0.14450 D26 2.06646 0.00490 0.00000 -0.00179 -0.00229 2.06417 D27 -2.19853 0.00129 0.00000 -0.03629 -0.03650 -2.23502 D28 1.93255 -0.00027 0.00000 -0.06574 -0.06593 1.86662 D29 -2.16862 0.00409 0.00000 -0.03905 -0.03928 -2.20790 D30 -0.15042 0.00048 0.00000 -0.07355 -0.07349 -0.22390 D31 -2.31893 -0.00120 0.00000 -0.06477 -0.06513 -2.38407 D32 -0.13692 0.00317 0.00000 -0.03808 -0.03848 -0.17540 D33 1.88129 -0.00045 0.00000 -0.07259 -0.07269 1.80859 D34 0.76433 -0.00729 0.00000 0.00940 0.01044 0.77476 D35 -1.44519 -0.00594 0.00000 -0.00490 -0.00410 -1.44929 D36 2.78671 -0.00415 0.00000 0.01244 0.01283 2.79954 D37 -2.37364 -0.00829 0.00000 -0.07498 -0.07427 -2.44791 D38 1.85387 -0.00370 0.00000 -0.04983 -0.04991 1.80396 D39 -0.05448 -0.00650 0.00000 -0.04115 -0.04149 -0.09597 D40 -1.67372 0.01105 0.00000 0.04974 0.04972 -1.62400 D41 3.09484 0.00170 0.00000 -0.01455 -0.01456 3.08028 D42 -0.01680 -0.00176 0.00000 -0.03748 -0.03694 -0.05375 D43 1.55559 -0.00615 0.00000 0.00598 0.00510 1.56069 D44 -2.00579 -0.00517 0.00000 0.06731 0.06801 -1.93778 D45 -3.09215 -0.00461 0.00000 -0.00071 -0.00199 -3.09414 D46 -0.37035 -0.00364 0.00000 0.06062 0.06092 -0.30942 D47 0.01330 -0.00056 0.00000 0.02546 0.02462 0.03792 D48 2.73511 0.00042 0.00000 0.08680 0.08754 2.82264 D49 0.01388 0.00330 0.00000 0.03497 0.03485 0.04873 D50 -3.13735 0.00054 0.00000 -0.00006 -0.00008 -3.13743 D51 -0.00452 0.00252 0.00000 -0.00379 -0.00332 -0.00784 D52 2.59300 0.00149 0.00000 0.02541 0.02584 2.61884 D53 -2.67581 -0.00005 0.00000 -0.09208 -0.09057 -2.76638 D54 -0.07829 -0.00108 0.00000 -0.06288 -0.06141 -0.13970 D55 -0.00564 -0.00370 0.00000 -0.01914 -0.01928 -0.02492 D56 -2.63067 -0.00335 0.00000 -0.05625 -0.05614 -2.68681 D57 -3.13508 -0.00022 0.00000 0.02506 0.02492 -3.11016 D58 0.52308 0.00013 0.00000 -0.01205 -0.01194 0.51114 Item Value Threshold Converged? Maximum Force 0.011650 0.000450 NO RMS Force 0.003349 0.000300 NO Maximum Displacement 0.259591 0.001800 NO RMS Displacement 0.066458 0.001200 NO Predicted change in Energy=-3.020738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111547 -0.192380 -0.005679 2 1 0 -0.104738 -0.412211 1.075290 3 6 0 1.067705 0.128654 -0.691023 4 1 0 2.037376 0.143532 -0.173947 5 6 0 1.003340 0.190145 -2.082632 6 1 0 1.927684 0.263780 -2.675135 7 6 0 -0.216440 -0.052932 -2.709417 8 1 0 -0.264088 -0.277114 -3.785918 9 6 0 -1.366573 0.425849 -0.532980 10 6 0 -1.469914 0.402280 -2.052022 11 1 0 -1.305964 1.508137 -0.214136 12 1 0 -2.288950 0.000447 -0.066692 13 1 0 -2.355135 -0.193294 -2.406743 14 1 0 -1.694748 1.449284 -2.408537 15 8 0 -2.282570 -2.771758 -3.472866 16 6 0 -1.683416 -2.574648 -2.428664 17 8 0 -2.429887 -2.721935 -1.237446 18 6 0 -0.286212 -2.208219 -2.078454 19 6 0 -1.561009 -2.537447 -0.151274 20 6 0 -0.207615 -2.191583 -0.671572 21 1 0 0.533880 -2.324888 -2.786689 22 8 0 -2.055610 -2.637986 0.959593 23 1 0 0.683773 -2.417301 -0.076574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103117 0.000000 3 C 1.401211 2.187926 0.000000 4 H 2.181517 2.541278 1.099022 0.000000 5 C 2.388102 3.400462 1.394454 2.171286 0.000000 6 H 3.390064 4.318957 2.166685 2.506478 1.100406 7 C 2.709363 3.803362 2.399149 3.398072 1.392770 8 H 3.784264 4.865695 3.393626 4.303489 2.173910 9 C 1.495107 2.209322 2.457440 3.434454 2.841384 10 C 2.527113 3.508159 2.892525 3.986878 2.482523 11 H 2.088503 2.606396 2.786521 3.611327 3.249811 12 H 2.186776 2.499038 3.416630 4.330020 3.865123 13 H 3.286153 4.151719 3.842289 4.938926 3.395796 14 H 3.312901 4.257974 3.510708 4.541710 2.995217 15 O 4.836106 5.567417 5.232149 6.167958 4.637113 16 C 3.743906 4.409768 4.230355 5.129965 3.870720 17 O 3.645627 4.011220 4.545061 5.412796 4.580567 18 C 2.896638 3.633824 3.036286 3.815356 2.723071 19 C 2.760703 2.853386 3.782798 4.487375 4.212575 20 C 2.109373 2.495651 2.647700 3.277251 3.021611 21 H 3.563451 4.356725 3.270574 3.896155 2.653579 22 O 3.269881 2.961986 4.487084 5.076838 5.158549 23 H 2.363860 2.443139 2.647044 2.898205 3.305325 6 7 8 9 10 6 H 0.000000 7 C 2.167659 0.000000 8 H 2.516003 1.100628 0.000000 9 C 3.932839 2.507771 3.505885 0.000000 10 C 3.457039 1.486803 2.218555 1.522736 0.000000 11 H 4.249873 3.138539 4.126773 1.129904 2.151191 12 H 4.965211 3.358891 4.243789 1.117664 2.184909 13 H 4.315494 2.164563 2.506317 2.207166 1.124346 14 H 3.820800 2.128986 2.631428 2.161673 1.128658 15 O 5.251390 3.499108 3.224208 4.439219 3.571236 16 C 4.599724 2.930852 3.022465 3.563284 3.008247 17 O 5.474473 3.766911 4.142770 3.396388 3.368353 18 C 3.371668 2.246830 2.577807 3.239442 2.866454 19 C 5.136898 3.811138 4.472331 2.994099 3.501876 20 C 3.821331 2.954102 3.656164 2.865893 3.197995 21 H 2.942165 2.393895 2.414247 4.032056 3.463000 22 O 6.123571 4.850431 5.594921 3.477014 4.319269 23 H 3.935483 3.651368 4.386123 3.534930 4.060887 11 12 13 14 15 11 H 0.000000 12 H 1.805860 0.000000 13 H 2.967011 2.348991 0.000000 14 H 2.229353 2.817170 1.770361 0.000000 15 O 5.467228 4.391717 2.791121 4.392667 0.000000 16 C 4.660015 3.546364 2.474376 4.023999 1.219916 17 O 4.494872 2.966797 2.786910 4.394422 2.240823 18 C 4.280991 3.596714 2.906568 3.933225 2.499481 19 C 4.054103 2.641582 3.348556 4.583355 3.407128 20 C 3.886329 3.082667 3.408200 4.299364 3.534019 21 H 4.969421 4.557844 3.610327 4.399336 2.933073 22 O 4.373779 2.840604 4.171145 5.308512 4.440281 23 H 4.403072 3.831799 4.428415 5.103518 4.523232 16 17 18 19 20 16 C 0.000000 17 O 1.413476 0.000000 18 C 1.486302 2.359351 0.000000 19 C 2.280980 1.403122 2.333992 0.000000 20 C 2.326392 2.353716 1.409174 1.490641 0.000000 21 H 2.259858 3.367746 1.089844 3.373300 2.245285 22 O 3.409226 2.230271 3.541920 1.220149 2.505007 23 H 3.340759 3.336960 2.234303 2.249236 1.095237 21 22 23 21 H 0.000000 22 O 4.564879 0.000000 23 H 2.715831 2.937101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330563 1.321340 0.064484 2 1 0 -1.153068 2.404896 -0.041662 3 6 0 -2.311818 0.666573 -0.691699 4 1 0 -2.913885 1.211573 -1.432200 5 6 0 -2.331195 -0.727024 -0.646835 6 1 0 -2.960072 -1.293143 -1.350338 7 6 0 -1.396351 -1.385937 0.147965 8 1 0 -1.197892 -2.460268 0.014510 9 6 0 -1.054076 0.749272 1.417864 10 6 0 -0.983287 -0.771691 1.437408 11 1 0 -1.944192 1.055208 2.042988 12 1 0 -0.149332 1.194019 1.900368 13 1 0 0.027151 -1.144158 1.760578 14 1 0 -1.675588 -1.148649 2.245178 15 8 0 2.012599 -2.173015 0.090307 16 6 0 1.497398 -1.114456 -0.229404 17 8 0 2.079896 0.056264 0.307275 18 6 0 0.354334 -0.728433 -1.097440 19 6 0 1.409721 1.164838 -0.231874 20 6 0 0.303360 0.679797 -1.105207 21 1 0 -0.061124 -1.410724 -1.838813 22 8 0 1.800368 2.261996 0.131998 23 1 0 -0.060031 1.303614 -1.928823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222032 0.8660288 0.6665041 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3767633454 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.470883204321E-01 A.U. after 19 cycles Convg = 0.7437D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002172778 0.007205119 0.000125826 2 1 0.000700609 -0.000379010 -0.000843141 3 6 -0.000849893 -0.006374567 0.002644280 4 1 0.000010279 0.000324620 0.000009884 5 6 0.002221680 -0.002128456 -0.004953307 6 1 0.000100742 -0.000193702 0.000114455 7 6 -0.001544430 -0.001246955 0.002438898 8 1 -0.000569000 0.002286350 -0.000476333 9 6 0.001508309 0.003125946 -0.001325291 10 6 -0.003220938 0.001165341 -0.002496453 11 1 -0.003125282 -0.000316319 0.001322231 12 1 0.000651250 -0.004092892 0.000577029 13 1 0.001876557 -0.003829394 0.002853245 14 1 0.002531835 0.000316693 -0.000284591 15 8 -0.001348463 0.000366431 0.000490968 16 6 0.002971149 0.002452447 0.001195137 17 8 -0.002805208 -0.003377970 -0.004949673 18 6 -0.001312643 0.006422169 0.002785115 19 6 -0.000213196 0.006080358 -0.000431692 20 6 0.004311221 -0.001023120 0.000443397 21 1 0.000072627 -0.003640990 0.000524020 22 8 0.000452846 -0.001839154 0.001247483 23 1 -0.000247274 -0.001302945 -0.001011486 ------------------------------------------------------------------- Cartesian Forces: Max 0.007205119 RMS 0.002529400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004468876 RMS 0.001669276 Search for a saddle point. Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04787 0.00088 0.01088 0.01300 0.01564 Eigenvalues --- 0.01712 0.02102 0.02439 0.02599 0.02935 Eigenvalues --- 0.03086 0.03404 0.03921 0.04275 0.04884 Eigenvalues --- 0.05489 0.05972 0.07039 0.07354 0.08557 Eigenvalues --- 0.09165 0.09627 0.10291 0.10666 0.10802 Eigenvalues --- 0.11093 0.11230 0.11420 0.12659 0.13802 Eigenvalues --- 0.15798 0.16325 0.17703 0.18545 0.20929 Eigenvalues --- 0.21837 0.23431 0.24978 0.28011 0.30608 Eigenvalues --- 0.32504 0.33252 0.34883 0.35403 0.35617 Eigenvalues --- 0.36593 0.36682 0.37662 0.39077 0.40342 Eigenvalues --- 0.42469 0.45695 0.46422 0.47696 0.51144 Eigenvalues --- 0.68877 0.70693 0.72314 0.84776 0.94605 Eigenvalues --- 1.20977 1.22723 1.91044 Eigenvectors required to have negative eigenvalues: D44 D53 D46 D52 D48 1 -0.25953 0.25687 -0.24710 -0.23193 -0.23122 D16 D19 D56 D58 D21 1 0.22796 -0.22281 0.22077 0.21300 -0.21231 RFO step: Lambda0=3.395081703D-06 Lambda=-5.16659921D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.04062551 RMS(Int)= 0.00219736 Iteration 2 RMS(Cart)= 0.00290712 RMS(Int)= 0.00017724 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00017721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08459 -0.00075 0.00000 -0.00058 -0.00058 2.08401 R2 2.64791 -0.00038 0.00000 -0.00531 -0.00534 2.64257 R3 2.82534 -0.00157 0.00000 -0.00377 -0.00367 2.82167 R4 4.46705 -0.00020 0.00000 0.06970 0.07004 4.53709 R5 2.07685 0.00002 0.00000 0.00035 0.00035 2.07720 R6 2.63514 0.00328 0.00000 0.00067 0.00067 2.63580 R7 2.07947 0.00001 0.00000 -0.00028 -0.00028 2.07919 R8 2.63195 -0.00046 0.00000 -0.00035 -0.00032 2.63163 R9 2.07989 0.00002 0.00000 0.00107 0.00107 2.08096 R10 2.80965 -0.00164 0.00000 0.00204 0.00200 2.81165 R11 4.52381 -0.00115 0.00000 0.08881 0.08854 4.61235 R12 2.87755 -0.00094 0.00000 -0.00011 -0.00010 2.87745 R13 2.13521 -0.00010 0.00000 -0.00322 -0.00322 2.13199 R14 2.11208 0.00117 0.00000 0.00424 0.00417 2.11625 R15 2.12471 -0.00354 0.00000 -0.00027 -0.00018 2.12452 R16 2.13286 -0.00012 0.00000 -0.00270 -0.00270 2.13016 R17 4.99187 -0.00075 0.00000 -0.22218 -0.22252 4.76935 R18 4.67589 -0.00139 0.00000 -0.14117 -0.14090 4.53499 R19 2.30531 0.00018 0.00000 -0.00016 -0.00016 2.30515 R20 2.67108 -0.00215 0.00000 -0.00218 -0.00223 2.66885 R21 2.80870 0.00130 0.00000 0.00118 0.00122 2.80993 R22 2.65152 0.00371 0.00000 0.00387 0.00382 2.65533 R23 2.66295 -0.00191 0.00000 0.00126 0.00132 2.66427 R24 2.05951 0.00051 0.00000 0.00244 0.00255 2.06205 R25 2.81690 0.00130 0.00000 -0.00155 -0.00157 2.81533 R26 2.30575 0.00110 0.00000 0.00024 0.00024 2.30599 R27 2.06970 -0.00039 0.00000 0.00055 0.00040 2.07010 A1 2.11736 -0.00166 0.00000 -0.00460 -0.00487 2.11249 A2 2.01882 -0.00099 0.00000 0.00151 0.00144 2.02027 A3 2.02552 0.00410 0.00000 0.02365 0.02300 2.04852 A4 2.11241 0.00022 0.00000 -0.00221 -0.00215 2.11026 A5 2.04808 -0.00003 0.00000 0.00672 0.00645 2.05452 A6 2.10558 0.00001 0.00000 -0.00197 -0.00185 2.10373 A7 2.09615 0.00165 0.00000 0.00017 0.00025 2.09640 A8 2.07355 -0.00313 0.00000 -0.00051 -0.00070 2.07285 A9 2.10022 0.00152 0.00000 0.00100 0.00110 2.10132 A10 2.11020 -0.00047 0.00000 -0.00251 -0.00248 2.10772 A11 2.07823 0.00287 0.00000 0.00605 0.00589 2.08412 A12 2.04691 -0.00204 0.00000 -0.00849 -0.00848 2.03842 A13 1.98493 -0.00272 0.00000 0.00444 0.00362 1.98855 A14 1.82505 0.00231 0.00000 0.01883 0.01892 1.84398 A15 1.96950 -0.00122 0.00000 -0.02144 -0.02127 1.94824 A16 1.87546 0.00050 0.00000 0.01304 0.01301 1.88847 A17 1.93295 0.00201 0.00000 -0.00993 -0.00990 1.92305 A18 1.86619 -0.00068 0.00000 -0.00145 -0.00145 1.86474 A19 1.96991 0.00187 0.00000 0.00435 0.00410 1.97401 A20 1.94130 -0.00316 0.00000 -0.00760 -0.00776 1.93354 A21 1.88841 -0.00007 0.00000 -0.00309 -0.00313 1.88528 A22 1.95666 -0.00034 0.00000 -0.02057 -0.02054 1.93612 A23 1.89048 -0.00080 0.00000 0.00866 0.00876 1.89925 A24 1.80790 0.00262 0.00000 0.02077 0.02095 1.82886 A25 1.87429 -0.00415 0.00000 0.01799 0.01766 1.89195 A26 1.60055 -0.00247 0.00000 -0.04582 -0.04570 1.55486 A27 1.52023 -0.00095 0.00000 -0.00943 -0.00924 1.51098 A28 1.58664 0.00447 0.00000 0.02958 0.02944 1.61608 A29 2.03214 -0.00153 0.00000 -0.00040 -0.00078 2.03137 A30 2.35072 0.00083 0.00000 0.00011 0.00011 2.35083 A31 1.90029 0.00068 0.00000 0.00053 0.00046 1.90075 A32 1.88773 -0.00174 0.00000 -0.00013 -0.00021 1.88753 A33 1.86563 0.00168 0.00000 0.00100 0.00076 1.86639 A34 2.12688 -0.00169 0.00000 0.00016 -0.00034 2.12653 A35 2.22444 -0.00091 0.00000 -0.01783 -0.01812 2.20633 A36 1.89921 0.00126 0.00000 0.00085 0.00079 1.89999 A37 2.02966 0.00001 0.00000 -0.00143 -0.00148 2.02818 A38 2.35313 -0.00111 0.00000 0.00139 0.00135 2.35449 A39 1.87035 -0.00179 0.00000 -0.00089 -0.00088 1.86947 A40 2.19609 0.00020 0.00000 -0.00147 -0.00150 2.19460 A41 2.09613 0.00103 0.00000 -0.00369 -0.00372 2.09241 D1 0.02912 -0.00171 0.00000 -0.01520 -0.01507 0.01405 D2 2.97422 -0.00057 0.00000 -0.00099 -0.00080 2.97341 D3 2.63881 0.00101 0.00000 0.02713 0.02727 2.66608 D4 -0.69927 0.00215 0.00000 0.04134 0.04153 -0.65774 D5 -2.89707 0.00013 0.00000 -0.02930 -0.02912 -2.92618 D6 1.34544 -0.00052 0.00000 -0.05910 -0.05906 1.28638 D7 -0.67636 -0.00048 0.00000 -0.05799 -0.05781 -0.73417 D8 0.74601 -0.00210 0.00000 -0.06680 -0.06680 0.67921 D9 -1.29467 -0.00276 0.00000 -0.09661 -0.09674 -1.39141 D10 2.96672 -0.00272 0.00000 -0.09550 -0.09549 2.87122 D11 -2.95586 -0.00142 0.00000 -0.00661 -0.00657 -2.96243 D12 0.01204 -0.00105 0.00000 -0.00223 -0.00212 0.00992 D13 -0.00995 -0.00026 0.00000 0.00751 0.00760 -0.00234 D14 2.95795 0.00011 0.00000 0.01189 0.01205 2.97001 D15 -2.85707 -0.00111 0.00000 -0.03627 -0.03628 -2.89335 D16 0.62073 -0.00194 0.00000 -0.01782 -0.01781 0.60292 D17 0.11042 -0.00072 0.00000 -0.03196 -0.03191 0.07851 D18 -2.69496 -0.00156 0.00000 -0.01351 -0.01344 -2.70841 D19 -0.51736 0.00118 0.00000 -0.00930 -0.00925 -0.52661 D20 -2.73419 0.00273 0.00000 0.02123 0.02131 -2.71287 D21 1.57436 0.00130 0.00000 0.00215 0.00216 1.57651 D22 2.94837 0.00012 0.00000 0.00747 0.00748 2.95585 D23 0.73154 0.00167 0.00000 0.03799 0.03805 0.76959 D24 -1.24310 0.00024 0.00000 0.01891 0.01889 -1.22421 D25 -0.14450 0.00034 0.00000 0.04909 0.04892 -0.09558 D26 2.06417 -0.00270 0.00000 0.02533 0.02512 2.08929 D27 -2.23502 -0.00020 0.00000 0.04440 0.04428 -2.19074 D28 1.86662 0.00199 0.00000 0.08290 0.08285 1.94947 D29 -2.20790 -0.00106 0.00000 0.05914 0.05905 -2.14885 D30 -0.22390 0.00145 0.00000 0.07820 0.07822 -0.14569 D31 -2.38407 0.00255 0.00000 0.08336 0.08322 -2.30085 D32 -0.17540 -0.00050 0.00000 0.05960 0.05942 -0.11598 D33 1.80859 0.00201 0.00000 0.07866 0.07858 1.88718 D34 0.77476 -0.00102 0.00000 -0.03249 -0.03236 0.74241 D35 -1.44929 -0.00071 0.00000 -0.01573 -0.01576 -1.46504 D36 2.79954 -0.00111 0.00000 -0.02814 -0.02811 2.77143 D37 -2.44791 -0.00053 0.00000 0.03924 0.03962 -2.40829 D38 1.80396 0.00090 0.00000 0.03780 0.03755 1.84151 D39 -0.09597 0.00043 0.00000 0.03868 0.03863 -0.05734 D40 -1.62400 -0.00311 0.00000 -0.00181 -0.00172 -1.62572 D41 3.08028 0.00005 0.00000 0.05407 0.05395 3.13423 D42 -0.05375 0.00125 0.00000 0.02624 0.02625 -0.02749 D43 1.56069 0.00056 0.00000 -0.02851 -0.02856 1.53213 D44 -1.93778 -0.00192 0.00000 -0.07537 -0.07553 -2.01330 D45 -3.09414 0.00158 0.00000 -0.06370 -0.06373 3.12531 D46 -0.30942 -0.00090 0.00000 -0.11056 -0.11070 -0.42012 D47 0.03792 0.00004 0.00000 -0.02864 -0.02884 0.00909 D48 2.82264 -0.00244 0.00000 -0.07551 -0.07581 2.74684 D49 0.04873 -0.00189 0.00000 -0.01401 -0.01389 0.03484 D50 -3.13743 0.00092 0.00000 0.00117 0.00107 -3.13636 D51 -0.00784 -0.00109 0.00000 0.01945 0.01969 0.01185 D52 2.61884 -0.00198 0.00000 0.00649 0.00679 2.62563 D53 -2.76638 0.00173 0.00000 0.06455 0.06437 -2.70201 D54 -0.13970 0.00084 0.00000 0.05159 0.05147 -0.08823 D55 -0.02492 0.00188 0.00000 -0.00402 -0.00426 -0.02918 D56 -2.68681 0.00293 0.00000 0.00733 0.00702 -2.67979 D57 -3.11016 -0.00174 0.00000 -0.02311 -0.02311 -3.13326 D58 0.51114 -0.00069 0.00000 -0.01175 -0.01183 0.49931 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.209928 0.001800 NO RMS Displacement 0.040785 0.001200 NO Predicted change in Energy=-2.689618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088775 -0.151166 0.001818 2 1 0 -0.063732 -0.347299 1.086759 3 6 0 1.081873 0.140284 -0.705378 4 1 0 2.056351 0.167589 -0.197538 5 6 0 1.007207 0.174061 -2.097776 6 1 0 1.927106 0.230701 -2.698730 7 6 0 -0.220005 -0.069764 -2.709199 8 1 0 -0.279471 -0.281972 -3.788116 9 6 0 -1.367732 0.409578 -0.526740 10 6 0 -1.470608 0.388068 -2.045792 11 1 0 -1.391881 1.485169 -0.187094 12 1 0 -2.258448 -0.094344 -0.071993 13 1 0 -2.348631 -0.229338 -2.380185 14 1 0 -1.696799 1.430679 -2.409724 15 8 0 -2.278384 -2.660669 -3.492602 16 6 0 -1.676612 -2.532380 -2.439319 17 8 0 -2.434943 -2.695987 -1.259171 18 6 0 -0.274624 -2.202924 -2.069305 19 6 0 -1.576845 -2.522797 -0.160037 20 6 0 -0.214574 -2.186668 -0.660807 21 1 0 0.558146 -2.382767 -2.751103 22 8 0 -2.084374 -2.639688 0.943515 23 1 0 0.665094 -2.429959 -0.055002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102811 0.000000 3 C 1.398388 2.182179 0.000000 4 H 2.177823 2.531656 1.099207 0.000000 5 C 2.390658 3.399999 1.394808 2.170634 0.000000 6 H 3.391543 4.315953 2.167036 2.505324 1.100258 7 C 2.715411 3.809297 2.398813 3.398025 1.392601 8 H 3.796983 4.880085 3.396297 4.307020 2.172730 9 C 1.493164 2.208316 2.470828 3.448373 2.857264 10 C 2.528427 3.511829 2.893659 3.987994 2.487582 11 H 2.100326 2.597041 2.863004 3.691400 3.335466 12 H 2.171671 2.494688 3.407928 4.324565 3.852317 13 H 3.284357 4.153840 3.835356 4.932076 3.391774 14 H 3.302046 4.248942 3.505842 4.536000 2.998007 15 O 4.827314 5.588105 5.187030 6.135667 4.558107 16 C 3.761722 4.450751 4.214134 5.123517 3.826795 17 O 3.683844 4.079505 4.551825 5.431284 4.559477 18 C 2.921266 3.667228 3.031667 3.815271 2.700733 19 C 2.804493 2.928618 3.802392 4.521028 4.207755 20 C 2.144333 2.541657 2.664107 3.303671 3.021700 21 H 3.602377 4.388513 3.290147 3.907637 2.676913 22 O 3.325950 3.059176 4.524623 5.131121 5.169575 23 H 2.400926 2.484407 2.683812 2.950113 3.327295 6 7 8 9 10 6 H 0.000000 7 C 2.168058 0.000000 8 H 2.513678 1.101196 0.000000 9 C 3.950379 2.512005 3.507011 0.000000 10 C 3.463460 1.487860 2.214375 1.522683 0.000000 11 H 4.347147 3.186240 4.162644 1.128201 2.159765 12 H 4.952198 3.333273 4.214396 1.119870 2.179288 13 H 4.312196 2.159806 2.503291 2.192176 1.124248 14 H 3.828336 2.126484 2.615714 2.167155 1.127230 15 O 5.164920 3.400504 3.121086 4.364864 3.469951 16 C 4.548483 2.873850 2.972473 3.522568 2.954034 17 O 5.446586 3.729018 4.107200 3.364510 3.325675 18 C 3.341605 2.227738 2.577672 3.224834 2.853799 19 C 5.128781 3.789012 4.457291 2.962605 3.469942 20 C 3.818848 2.945712 3.662259 2.843983 3.181991 21 H 2.950765 2.440749 2.488039 4.056351 3.505829 22 O 6.131644 4.839700 5.586129 3.460239 4.298834 23 H 3.957409 3.660421 4.409331 3.523903 4.057801 11 12 13 14 15 11 H 0.000000 12 H 1.805283 0.000000 13 H 2.943561 2.313895 0.000000 14 H 2.244109 2.847127 1.783652 0.000000 15 O 5.375894 4.276329 2.674654 4.272001 0.000000 16 C 4.614574 3.447722 2.399814 3.963221 1.219833 17 O 4.440652 2.865151 2.710808 4.347183 2.239190 18 C 4.288707 3.517232 2.879790 3.916827 2.500071 19 C 4.012323 2.523830 3.284002 4.550325 3.408395 20 C 3.884951 2.983612 3.367729 4.282628 3.535965 21 H 5.033655 4.510844 3.636508 4.443387 2.944987 22 O 4.332698 2.745967 4.114195 5.287941 4.440407 23 H 4.424571 3.741990 4.396789 5.101743 4.531488 16 17 18 19 20 16 C 0.000000 17 O 1.412297 0.000000 18 C 1.486950 2.359322 0.000000 19 C 2.281485 1.405142 2.333110 0.000000 20 C 2.328127 2.355309 1.409871 1.489811 0.000000 21 H 2.261357 3.358950 1.091191 3.360271 2.237161 22 O 3.409010 2.231120 3.541616 1.220277 2.505040 23 H 3.343508 3.336319 2.234286 2.246318 1.095449 21 22 23 21 H 0.000000 22 O 4.549629 0.000000 23 H 2.698634 2.932678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355489 1.343977 0.091481 2 1 0 -1.201323 2.430970 -0.012785 3 6 0 -2.326069 0.677759 -0.663248 4 1 0 -2.949038 1.221015 -1.387843 5 6 0 -2.327319 -0.716713 -0.632641 6 1 0 -2.956237 -1.283744 -1.335140 7 6 0 -1.378970 -1.370706 0.149832 8 1 0 -1.192982 -2.448956 0.025665 9 6 0 -1.001099 0.762995 1.420543 10 6 0 -0.943542 -0.758540 1.434115 11 1 0 -1.819746 1.090967 2.124168 12 1 0 -0.043798 1.189387 1.815350 13 1 0 0.082098 -1.119130 1.720422 14 1 0 -1.621001 -1.140782 2.249949 15 8 0 1.917475 -2.204328 0.105642 16 6 0 1.457330 -1.130807 -0.246228 17 8 0 2.077613 0.022020 0.283697 18 6 0 0.329113 -0.712417 -1.119782 19 6 0 1.422819 1.150403 -0.238241 20 6 0 0.300727 0.697112 -1.107133 21 1 0 -0.062088 -1.361142 -1.905158 22 8 0 1.848591 2.235512 0.122772 23 1 0 -0.050336 1.337403 -1.923706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209651 0.8756366 0.6715989 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0447300298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.492370694391E-01 A.U. after 15 cycles Convg = 0.4757D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401393 0.006050716 -0.001667676 2 1 0.000397802 -0.001013229 -0.001055729 3 6 -0.002109595 -0.005003209 0.004488344 4 1 0.000065548 -0.000017656 -0.000024878 5 6 0.000450643 -0.001939534 -0.005510771 6 1 0.000098527 -0.000174749 0.000062194 7 6 0.000198969 -0.000432745 0.001813422 8 1 -0.000416633 0.001317261 -0.000205109 9 6 0.000522947 0.001994238 -0.000315945 10 6 -0.001212629 0.000172661 -0.000890226 11 1 -0.001851243 -0.000322214 0.000770756 12 1 0.000160675 -0.002327420 0.000735867 13 1 0.000747175 -0.001519329 0.001192207 14 1 0.001645339 0.000188379 -0.000130791 15 8 -0.001163291 -0.001279864 -0.000201621 16 6 0.002409668 0.002998957 0.001370427 17 8 -0.002211300 -0.002584338 -0.003839202 18 6 -0.000187731 0.003456292 0.004856562 19 6 0.000076477 0.005181253 -0.000202360 20 6 0.003923797 -0.003495523 -0.000843342 21 1 -0.000892624 -0.000614823 -0.000145430 22 8 0.000366189 -0.001355327 0.000720536 23 1 -0.000617317 0.000720203 -0.000977234 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050716 RMS 0.002076349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004093080 RMS 0.001457728 Search for a saddle point. Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05021 0.00745 0.01096 0.01295 0.01579 Eigenvalues --- 0.01704 0.02094 0.02441 0.02585 0.02900 Eigenvalues --- 0.03034 0.03397 0.03854 0.04171 0.04843 Eigenvalues --- 0.05414 0.05950 0.07038 0.07358 0.08564 Eigenvalues --- 0.09213 0.09885 0.10268 0.10656 0.10723 Eigenvalues --- 0.11082 0.11246 0.11435 0.12618 0.13731 Eigenvalues --- 0.15830 0.16426 0.17521 0.19026 0.21061 Eigenvalues --- 0.21910 0.23925 0.25696 0.28276 0.30704 Eigenvalues --- 0.32524 0.33261 0.34899 0.35419 0.35632 Eigenvalues --- 0.36634 0.36695 0.37774 0.39065 0.40355 Eigenvalues --- 0.42521 0.45835 0.47022 0.48024 0.51145 Eigenvalues --- 0.69013 0.70669 0.72375 0.85174 0.94716 Eigenvalues --- 1.20993 1.22744 1.91362 Eigenvectors required to have negative eigenvalues: D44 D53 D52 D48 D46 1 -0.25804 0.25643 -0.23937 -0.23098 -0.22895 D16 D56 D58 D19 D21 1 0.22799 0.22744 0.22164 -0.21776 -0.21082 RFO step: Lambda0=2.067462323D-05 Lambda=-1.44207446D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02534089 RMS(Int)= 0.00037780 Iteration 2 RMS(Cart)= 0.00047987 RMS(Int)= 0.00010525 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08401 -0.00085 0.00000 -0.00044 -0.00044 2.08357 R2 2.64257 -0.00196 0.00000 -0.00366 -0.00367 2.63890 R3 2.82167 -0.00201 0.00000 -0.00425 -0.00421 2.81746 R4 4.53709 -0.00125 0.00000 0.03476 0.03485 4.57195 R5 2.07720 0.00005 0.00000 -0.00006 -0.00006 2.07714 R6 2.63580 0.00365 0.00000 0.00559 0.00555 2.64136 R7 2.07919 0.00004 0.00000 -0.00156 -0.00156 2.07763 R8 2.63163 -0.00187 0.00000 0.00186 0.00184 2.63347 R9 2.08096 -0.00003 0.00000 0.00201 0.00201 2.08297 R10 2.81165 -0.00138 0.00000 0.00376 0.00377 2.81541 R11 4.61235 -0.00154 0.00000 0.01866 0.01859 4.63094 R12 2.87745 -0.00092 0.00000 0.00048 0.00052 2.87797 R13 2.13199 -0.00004 0.00000 -0.00288 -0.00288 2.12911 R14 2.11625 0.00122 0.00000 0.00531 0.00530 2.12154 R15 2.12452 -0.00254 0.00000 -0.00497 -0.00496 2.11956 R16 2.13016 -0.00011 0.00000 -0.00204 -0.00204 2.12811 R17 4.76935 0.00003 0.00000 -0.11638 -0.11643 4.65292 R18 4.53499 0.00032 0.00000 -0.05894 -0.05892 4.47607 R19 2.30515 0.00088 0.00000 0.00010 0.00010 2.30525 R20 2.66885 -0.00173 0.00000 -0.00167 -0.00169 2.66716 R21 2.80993 0.00130 0.00000 -0.00517 -0.00515 2.80478 R22 2.65533 0.00313 0.00000 0.00548 0.00544 2.66077 R23 2.66427 -0.00309 0.00000 -0.00085 -0.00081 2.66346 R24 2.06205 0.00014 0.00000 0.00849 0.00852 2.07058 R25 2.81533 0.00095 0.00000 0.00100 0.00099 2.81633 R26 2.30599 0.00063 0.00000 0.00021 0.00021 2.30620 R27 2.07010 -0.00063 0.00000 -0.00336 -0.00341 2.06669 A1 2.11249 -0.00155 0.00000 -0.00983 -0.01030 2.10219 A2 2.02027 -0.00093 0.00000 0.00155 0.00131 2.02158 A3 2.04852 0.00360 0.00000 0.02680 0.02658 2.07510 A4 2.11026 0.00015 0.00000 0.00013 0.00009 2.11035 A5 2.05452 0.00005 0.00000 0.00103 0.00102 2.05554 A6 2.10373 -0.00009 0.00000 0.00010 0.00013 2.10386 A7 2.09640 0.00144 0.00000 0.00595 0.00595 2.10235 A8 2.07285 -0.00273 0.00000 -0.01279 -0.01280 2.06005 A9 2.10132 0.00129 0.00000 0.00699 0.00702 2.10834 A10 2.10772 -0.00027 0.00000 -0.00343 -0.00345 2.10427 A11 2.08412 0.00200 0.00000 0.01282 0.01268 2.09680 A12 2.03842 -0.00135 0.00000 -0.01490 -0.01488 2.02354 A13 1.98855 -0.00278 0.00000 -0.00991 -0.01012 1.97843 A14 1.84398 0.00188 0.00000 0.01796 0.01808 1.86206 A15 1.94824 -0.00071 0.00000 -0.01417 -0.01425 1.93398 A16 1.88847 0.00058 0.00000 0.01074 0.01082 1.89929 A17 1.92305 0.00172 0.00000 -0.00005 -0.00026 1.92278 A18 1.86474 -0.00053 0.00000 -0.00243 -0.00239 1.86234 A19 1.97401 0.00197 0.00000 0.00242 0.00236 1.97637 A20 1.93354 -0.00247 0.00000 -0.00516 -0.00520 1.92834 A21 1.88528 -0.00020 0.00000 -0.00822 -0.00827 1.87701 A22 1.93612 -0.00074 0.00000 -0.01506 -0.01517 1.92095 A23 1.89925 -0.00066 0.00000 0.00529 0.00542 1.90466 A24 1.82886 0.00215 0.00000 0.02270 0.02278 1.85164 A25 1.89195 -0.00409 0.00000 -0.00327 -0.00347 1.88847 A26 1.55486 -0.00183 0.00000 -0.03331 -0.03322 1.52163 A27 1.51098 -0.00079 0.00000 -0.00509 -0.00510 1.50588 A28 1.61608 0.00387 0.00000 0.01841 0.01834 1.63442 A29 2.03137 -0.00099 0.00000 -0.01221 -0.01239 2.01898 A30 2.35083 0.00077 0.00000 0.01151 0.01146 2.36229 A31 1.90075 0.00026 0.00000 0.00019 0.00015 1.90090 A32 1.88753 -0.00168 0.00000 -0.00289 -0.00293 1.88459 A33 1.86639 0.00180 0.00000 0.00627 0.00618 1.87257 A34 2.12653 -0.00194 0.00000 -0.01246 -0.01268 2.11386 A35 2.20633 -0.00054 0.00000 -0.00778 -0.00801 2.19832 A36 1.89999 0.00113 0.00000 0.00320 0.00309 1.90309 A37 2.02818 -0.00013 0.00000 0.00070 0.00060 2.02878 A38 2.35449 -0.00091 0.00000 -0.00309 -0.00319 2.35130 A39 1.86947 -0.00144 0.00000 -0.00604 -0.00599 1.86348 A40 2.19460 0.00018 0.00000 -0.00148 -0.00149 2.19311 A41 2.09241 0.00121 0.00000 0.00321 0.00315 2.09557 D1 0.01405 -0.00146 0.00000 -0.02895 -0.02878 -0.01473 D2 2.97341 -0.00078 0.00000 -0.02121 -0.02100 2.95241 D3 2.66608 0.00085 0.00000 0.01337 0.01348 2.67955 D4 -0.65774 0.00152 0.00000 0.02111 0.02125 -0.63649 D5 -2.92618 0.00042 0.00000 0.00203 0.00221 -2.92397 D6 1.28638 0.00003 0.00000 -0.01744 -0.01732 1.26906 D7 -0.73417 -0.00006 0.00000 -0.01778 -0.01754 -0.75171 D8 0.67921 -0.00151 0.00000 -0.03437 -0.03444 0.64477 D9 -1.39141 -0.00189 0.00000 -0.05385 -0.05397 -1.44538 D10 2.87122 -0.00199 0.00000 -0.05418 -0.05419 2.81703 D11 -2.96243 -0.00106 0.00000 -0.00778 -0.00773 -2.97015 D12 0.00992 -0.00099 0.00000 -0.00618 -0.00601 0.00391 D13 -0.00234 -0.00037 0.00000 -0.00007 0.00001 -0.00233 D14 2.97001 -0.00029 0.00000 0.00153 0.00173 2.97174 D15 -2.89335 -0.00058 0.00000 -0.02523 -0.02533 -2.91868 D16 0.60292 -0.00155 0.00000 -0.00448 -0.00448 0.59844 D17 0.07851 -0.00049 0.00000 -0.02374 -0.02372 0.05479 D18 -2.70841 -0.00147 0.00000 -0.00299 -0.00287 -2.71128 D19 -0.52661 0.00091 0.00000 -0.01080 -0.01091 -0.53752 D20 -2.71287 0.00233 0.00000 0.01146 0.01144 -2.70144 D21 1.57651 0.00118 0.00000 -0.00827 -0.00832 1.56820 D22 2.95585 -0.00021 0.00000 0.00713 0.00705 2.96290 D23 0.76959 0.00122 0.00000 0.02939 0.02940 0.79898 D24 -1.22421 0.00007 0.00000 0.00966 0.00964 -1.21457 D25 -0.09558 0.00022 0.00000 0.02822 0.02811 -0.06747 D26 2.08929 -0.00213 0.00000 0.01129 0.01119 2.10047 D27 -2.19074 -0.00034 0.00000 0.03338 0.03329 -2.15745 D28 1.94947 0.00128 0.00000 0.05185 0.05183 2.00130 D29 -2.14885 -0.00107 0.00000 0.03493 0.03490 -2.11394 D30 -0.14569 0.00073 0.00000 0.05702 0.05701 -0.08868 D31 -2.30085 0.00193 0.00000 0.05508 0.05506 -2.24580 D32 -0.11598 -0.00042 0.00000 0.03815 0.03814 -0.07785 D33 1.88718 0.00137 0.00000 0.06025 0.06024 1.94742 D34 0.74241 -0.00044 0.00000 -0.02919 -0.02906 0.71335 D35 -1.46504 -0.00060 0.00000 -0.01710 -0.01707 -1.48211 D36 2.77143 -0.00067 0.00000 -0.02875 -0.02868 2.74275 D37 -2.40829 -0.00077 0.00000 0.02135 0.02149 -2.38680 D38 1.84151 0.00005 0.00000 0.03085 0.03075 1.87225 D39 -0.05734 0.00000 0.00000 0.03168 0.03165 -0.02568 D40 -1.62572 -0.00272 0.00000 0.00267 0.00276 -1.62295 D41 3.13423 -0.00037 0.00000 0.04148 0.04121 -3.10774 D42 -0.02749 0.00109 0.00000 0.02041 0.02043 -0.00706 D43 1.53213 0.00076 0.00000 -0.01185 -0.01199 1.52014 D44 -2.01330 -0.00079 0.00000 -0.04484 -0.04484 -2.05814 D45 3.12531 0.00208 0.00000 -0.03975 -0.03995 3.08536 D46 -0.42012 0.00052 0.00000 -0.07274 -0.07280 -0.49292 D47 0.00909 0.00026 0.00000 -0.01275 -0.01284 -0.00375 D48 2.74684 -0.00129 0.00000 -0.04574 -0.04569 2.70114 D49 0.03484 -0.00193 0.00000 -0.01999 -0.02004 0.01480 D50 -3.13636 0.00050 0.00000 0.00262 0.00264 -3.13372 D51 0.01185 -0.00139 0.00000 0.00048 0.00052 0.01237 D52 2.62563 -0.00119 0.00000 -0.00696 -0.00686 2.61877 D53 -2.70201 0.00064 0.00000 0.03658 0.03655 -2.66546 D54 -0.08823 0.00084 0.00000 0.02914 0.02917 -0.05906 D55 -0.02918 0.00210 0.00000 0.01202 0.01203 -0.01715 D56 -2.67979 0.00221 0.00000 0.02040 0.02037 -2.65942 D57 -3.13326 -0.00102 0.00000 -0.01676 -0.01673 3.13319 D58 0.49931 -0.00090 0.00000 -0.00838 -0.00839 0.49091 Item Value Threshold Converged? Maximum Force 0.004093 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.133956 0.001800 NO RMS Displacement 0.025220 0.001200 NO Predicted change in Energy=-7.639721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089510 -0.131680 -0.006924 2 1 0 -0.053113 -0.335276 1.076083 3 6 0 1.083808 0.129539 -0.717659 4 1 0 2.058622 0.150455 -0.210229 5 6 0 1.008894 0.150816 -2.113234 6 1 0 1.924895 0.190957 -2.719933 7 6 0 -0.230012 -0.084699 -2.706271 8 1 0 -0.304760 -0.285753 -3.787458 9 6 0 -1.379904 0.407749 -0.523447 10 6 0 -1.478350 0.385905 -2.043063 11 1 0 -1.448903 1.475338 -0.170036 12 1 0 -2.250152 -0.138723 -0.071308 13 1 0 -2.352641 -0.239604 -2.363043 14 1 0 -1.687794 1.428263 -2.414327 15 8 0 -2.263363 -2.589782 -3.495846 16 6 0 -1.654388 -2.501583 -2.442523 17 8 0 -2.424262 -2.684427 -1.273799 18 6 0 -0.257872 -2.182970 -2.053739 19 6 0 -1.577507 -2.505501 -0.163165 20 6 0 -0.206951 -2.173426 -0.645251 21 1 0 0.580082 -2.397428 -2.726348 22 8 0 -2.092470 -2.639566 0.935102 23 1 0 0.664992 -2.430193 -0.037102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102579 0.000000 3 C 1.396443 2.173971 0.000000 4 H 2.176098 2.519912 1.099175 0.000000 5 C 2.392244 3.396451 1.397746 2.173328 0.000000 6 H 3.394457 4.312675 2.172625 2.513590 1.099433 7 C 2.703409 3.794770 2.393031 3.394609 1.393574 8 H 3.789790 4.870298 3.394740 4.309573 2.172396 9 C 1.490938 2.207024 2.486965 3.462336 2.880936 10 C 2.518458 3.504350 2.896044 3.990599 2.499314 11 H 2.111175 2.603721 2.919878 3.749621 3.401638 12 H 2.161613 2.486387 3.406615 4.320701 3.856770 13 H 3.268747 4.138184 3.827889 4.924022 3.393338 14 H 3.283827 4.238539 3.499592 4.530615 2.999109 15 O 4.789622 5.556126 5.129969 6.081425 4.486664 16 C 3.741314 4.431428 4.170813 5.079654 3.773158 17 O 3.684095 4.082010 4.531474 5.409620 4.530984 18 C 2.902687 3.640286 2.988799 3.769556 2.656086 19 C 2.805989 2.927352 3.785961 4.503083 4.189064 20 C 2.142424 2.522984 2.641013 3.274521 3.005886 21 H 3.602393 4.371714 3.267129 3.874098 2.655811 22 O 3.344960 3.080358 4.526401 5.131040 5.166918 23 H 2.419369 2.478615 2.681565 2.938013 3.330194 6 7 8 9 10 6 H 0.000000 7 C 2.172509 0.000000 8 H 2.517583 1.102259 0.000000 9 C 3.974071 2.515845 3.505802 0.000000 10 C 3.475375 1.489852 2.207114 1.522958 0.000000 11 H 4.419742 3.217436 4.182851 1.126679 2.167016 12 H 4.955292 3.320680 4.197135 1.122673 2.181452 13 H 4.313938 2.155772 2.494975 2.179311 1.121622 14 H 3.830906 2.121182 2.595404 2.170639 1.126150 15 O 5.086851 3.321654 3.038044 4.312870 3.403166 16 C 4.487538 2.817754 2.922370 3.496056 2.920299 17 O 5.410573 3.691246 4.069940 3.348920 3.303552 18 C 3.292996 2.197571 2.570489 3.211320 2.844082 19 C 5.106346 3.760773 4.436515 2.942087 3.450229 20 C 3.799918 2.934470 3.666925 2.837801 3.181274 21 H 2.916899 2.450586 2.523504 4.069808 3.528592 22 O 6.124571 4.822416 5.571258 3.452715 4.289532 23 H 3.956686 3.664265 4.427664 3.531579 4.067948 11 12 13 14 15 11 H 0.000000 12 H 1.804700 0.000000 13 H 2.926952 2.296243 0.000000 14 H 2.257460 2.874271 1.796227 0.000000 15 O 5.315031 4.211333 2.610469 4.200673 0.000000 16 C 4.585010 3.400103 2.368633 3.930089 1.219884 17 O 4.412852 2.820799 2.677451 4.330982 2.229874 18 C 4.283703 3.475364 2.874090 3.900731 2.503430 19 C 3.982922 2.462220 3.251859 4.533695 3.403566 20 C 3.883522 2.940084 3.360723 4.277228 3.539502 21 H 5.064565 4.490124 3.659106 4.458310 2.952001 22 O 4.309053 2.700359 4.087208 5.284853 4.434522 23 H 4.442904 3.708109 4.394860 5.106318 4.534715 16 17 18 19 20 16 C 0.000000 17 O 1.411402 0.000000 18 C 1.484225 2.356483 0.000000 19 C 2.280658 1.408018 2.328032 0.000000 20 C 2.330869 2.360649 1.409440 1.490337 0.000000 21 H 2.254831 3.349381 1.095702 3.352130 2.236194 22 O 3.408711 2.234131 3.536581 1.220390 2.503994 23 H 3.342256 3.337296 2.231507 2.247302 1.093645 21 22 23 21 H 0.000000 22 O 4.539536 0.000000 23 H 2.690785 2.931317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341120 -1.356947 0.115724 2 1 0 1.172971 -2.440509 0.000404 3 6 0 2.305802 -0.704591 -0.654907 4 1 0 2.921510 -1.259271 -1.377002 5 6 0 2.317922 0.692986 -0.636913 6 1 0 2.945669 1.253987 -1.343996 7 6 0 1.371855 1.346060 0.150805 8 1 0 1.202068 2.429539 0.040258 9 6 0 0.960939 -0.777483 1.435792 10 6 0 0.928597 0.745126 1.440014 11 1 0 1.734121 -1.126686 2.177177 12 1 0 -0.025689 -1.186542 1.781667 13 1 0 -0.098117 1.107424 1.709518 14 1 0 1.615876 1.126611 2.246445 15 8 0 -1.828795 2.233612 0.112331 16 6 0 -1.408548 1.151688 -0.263103 17 8 0 -2.071987 0.022112 0.262218 18 6 0 -0.292336 0.694912 -1.128176 19 6 0 -1.433136 -1.128697 -0.237806 20 6 0 -0.296100 -0.714374 -1.107628 21 1 0 0.090828 1.325481 -1.938194 22 8 0 -1.895752 -2.200401 0.118269 23 1 0 0.036345 -1.364701 -1.921640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201950 0.8873790 0.6801628 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0547880908 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499901662124E-01 A.U. after 19 cycles Convg = 0.4155D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353293 0.000317469 0.001626561 2 1 0.000019751 0.000346478 0.000078464 3 6 0.000187903 -0.001298006 -0.002169074 4 1 -0.000010903 -0.000025965 -0.000052685 5 6 -0.000067572 -0.000212585 0.001881795 6 1 -0.000011070 -0.000057755 0.000052629 7 6 -0.000850306 -0.002222205 -0.000585967 8 1 0.000000545 0.000650895 -0.000067802 9 6 0.000730312 0.000783403 -0.000841942 10 6 0.001951784 0.000925466 0.000966493 11 1 -0.000870763 -0.000204521 0.000424545 12 1 0.000298824 -0.000689722 0.000089287 13 1 -0.001197894 -0.000484213 -0.000644615 14 1 0.000341646 0.000047204 -0.000038187 15 8 0.000052514 -0.002187706 -0.002362491 16 6 -0.001083700 0.002526628 0.001955272 17 8 -0.000244089 -0.001094097 0.000438247 18 6 0.003468919 0.001839661 -0.003407672 19 6 -0.000042413 0.001075838 -0.000031715 20 6 0.000126998 -0.000828225 0.001105522 21 1 -0.002333632 0.000523033 0.001383967 22 8 -0.000105700 -0.000419956 0.000277386 23 1 -0.000007862 0.000688880 -0.000078021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468919 RMS 0.001156993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002171878 RMS 0.000628156 Search for a saddle point. Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05077 0.00702 0.01088 0.01294 0.01575 Eigenvalues --- 0.01731 0.02109 0.02438 0.02481 0.02905 Eigenvalues --- 0.03003 0.03426 0.04008 0.04222 0.04870 Eigenvalues --- 0.05359 0.05995 0.06948 0.07349 0.08561 Eigenvalues --- 0.09205 0.10035 0.10294 0.10352 0.10594 Eigenvalues --- 0.11012 0.11261 0.11441 0.12335 0.13574 Eigenvalues --- 0.15714 0.16459 0.16895 0.18976 0.20987 Eigenvalues --- 0.21931 0.23890 0.25979 0.28303 0.30744 Eigenvalues --- 0.32526 0.33268 0.34859 0.35423 0.35637 Eigenvalues --- 0.36625 0.36686 0.37544 0.39108 0.40204 Eigenvalues --- 0.42526 0.45847 0.47129 0.47952 0.51151 Eigenvalues --- 0.68910 0.70354 0.72246 0.84926 0.94103 Eigenvalues --- 1.20906 1.22742 1.90273 Eigenvectors required to have negative eigenvalues: D44 D53 D48 D52 D46 1 -0.27048 0.26614 -0.24242 -0.23696 -0.23622 D56 D16 D19 D58 D21 1 0.22806 0.22544 -0.22010 0.21590 -0.21060 RFO step: Lambda0=2.332151225D-05 Lambda=-2.13966528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00743063 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00005377 RMS(Int)= 0.00001405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 0.00001 0.00000 -0.00031 -0.00031 2.08326 R2 2.63890 0.00043 0.00000 -0.00106 -0.00106 2.63783 R3 2.81746 -0.00048 0.00000 -0.00023 -0.00024 2.81723 R4 4.57195 -0.00104 0.00000 0.01107 0.01108 4.58303 R5 2.07714 -0.00003 0.00000 0.00016 0.00016 2.07730 R6 2.64136 -0.00105 0.00000 -0.00198 -0.00198 2.63938 R7 2.07763 -0.00004 0.00000 0.00019 0.00019 2.07782 R8 2.63347 0.00032 0.00000 -0.00064 -0.00063 2.63284 R9 2.08297 -0.00005 0.00000 -0.00052 -0.00052 2.08244 R10 2.81541 -0.00118 0.00000 -0.00085 -0.00085 2.81456 R11 4.63094 -0.00175 0.00000 0.01156 0.01155 4.64248 R12 2.87797 0.00020 0.00000 -0.00107 -0.00107 2.87690 R13 2.12911 -0.00001 0.00000 0.00002 0.00002 2.12914 R14 2.12154 0.00019 0.00000 -0.00230 -0.00230 2.11925 R15 2.11956 0.00125 0.00000 0.00280 0.00280 2.12236 R16 2.12811 -0.00001 0.00000 -0.00001 -0.00001 2.12811 R17 4.65292 0.00020 0.00000 -0.01941 -0.01942 4.63351 R18 4.47607 0.00054 0.00000 -0.01608 -0.01607 4.46000 R19 2.30525 0.00217 0.00000 0.00088 0.00088 2.30612 R20 2.66716 0.00051 0.00000 -0.00012 -0.00012 2.66704 R21 2.80478 0.00107 0.00000 0.00264 0.00264 2.80742 R22 2.66077 0.00058 0.00000 0.00011 0.00010 2.66087 R23 2.66346 0.00099 0.00000 0.00068 0.00069 2.66414 R24 2.07058 -0.00196 0.00000 -0.00756 -0.00755 2.06303 R25 2.81633 0.00058 0.00000 -0.00165 -0.00165 2.81468 R26 2.30620 0.00034 0.00000 0.00002 0.00002 2.30622 R27 2.06669 0.00027 0.00000 0.00058 0.00058 2.06727 A1 2.10219 0.00034 0.00000 0.00076 0.00077 2.10295 A2 2.02158 0.00014 0.00000 -0.00067 -0.00065 2.02093 A3 2.07510 -0.00029 0.00000 0.00343 0.00336 2.07846 A4 2.11035 -0.00008 0.00000 -0.00110 -0.00110 2.10925 A5 2.05554 0.00024 0.00000 0.00323 0.00318 2.05872 A6 2.10386 -0.00011 0.00000 -0.00050 -0.00050 2.10336 A7 2.10235 -0.00022 0.00000 -0.00116 -0.00116 2.10119 A8 2.06005 0.00046 0.00000 0.00343 0.00340 2.06345 A9 2.10834 -0.00021 0.00000 -0.00168 -0.00167 2.10667 A10 2.10427 0.00031 0.00000 -0.00134 -0.00134 2.10293 A11 2.09680 -0.00041 0.00000 -0.00040 -0.00042 2.09638 A12 2.02354 0.00012 0.00000 -0.00064 -0.00065 2.02289 A13 1.97843 0.00011 0.00000 0.00328 0.00321 1.98164 A14 1.86206 0.00032 0.00000 0.00278 0.00279 1.86485 A15 1.93398 -0.00060 0.00000 -0.00144 -0.00141 1.93257 A16 1.89929 -0.00012 0.00000 0.00181 0.00181 1.90110 A17 1.92278 0.00036 0.00000 -0.00274 -0.00272 1.92006 A18 1.86234 -0.00007 0.00000 -0.00387 -0.00387 1.85847 A19 1.97637 0.00043 0.00000 0.00252 0.00250 1.97886 A20 1.92834 -0.00073 0.00000 -0.00130 -0.00130 1.92705 A21 1.87701 0.00026 0.00000 -0.00132 -0.00132 1.87569 A22 1.92095 0.00007 0.00000 -0.00231 -0.00230 1.91865 A23 1.90466 -0.00045 0.00000 0.00126 0.00127 1.90593 A24 1.85164 0.00042 0.00000 0.00114 0.00114 1.85278 A25 1.88847 -0.00129 0.00000 0.00084 0.00083 1.88930 A26 1.52163 0.00099 0.00000 0.00313 0.00316 1.52479 A27 1.50588 -0.00057 0.00000 0.00057 0.00056 1.50644 A28 1.63442 0.00063 0.00000 0.00356 0.00357 1.63799 A29 2.01898 0.00087 0.00000 0.00641 0.00640 2.02538 A30 2.36229 -0.00121 0.00000 -0.00792 -0.00794 2.35435 A31 1.90090 0.00040 0.00000 0.00187 0.00187 1.90276 A32 1.88459 -0.00032 0.00000 -0.00035 -0.00035 1.88424 A33 1.87257 -0.00042 0.00000 -0.00405 -0.00405 1.86852 A34 2.11386 -0.00024 0.00000 0.00003 0.00000 2.11386 A35 2.19832 0.00023 0.00000 -0.00082 -0.00085 2.19747 A36 1.90309 0.00033 0.00000 -0.00092 -0.00092 1.90217 A37 2.02878 -0.00023 0.00000 -0.00064 -0.00064 2.02814 A38 2.35130 -0.00010 0.00000 0.00157 0.00156 2.35286 A39 1.86348 0.00002 0.00000 0.00345 0.00345 1.86693 A40 2.19311 -0.00016 0.00000 0.00285 0.00285 2.19595 A41 2.09557 0.00005 0.00000 -0.00240 -0.00242 2.09314 D1 -0.01473 -0.00013 0.00000 0.00012 0.00012 -0.01462 D2 2.95241 0.00021 0.00000 0.01054 0.01054 2.96296 D3 2.67955 0.00038 0.00000 0.00877 0.00878 2.68833 D4 -0.63649 0.00072 0.00000 0.01919 0.01920 -0.61728 D5 -2.92397 -0.00022 0.00000 -0.01253 -0.01253 -2.93650 D6 1.26906 -0.00035 0.00000 -0.01857 -0.01857 1.25049 D7 -0.75171 -0.00013 0.00000 -0.01482 -0.01482 -0.76653 D8 0.64477 -0.00076 0.00000 -0.02109 -0.02109 0.62368 D9 -1.44538 -0.00089 0.00000 -0.02714 -0.02713 -1.47252 D10 2.81703 -0.00067 0.00000 -0.02338 -0.02338 2.79365 D11 -2.97015 -0.00031 0.00000 -0.00821 -0.00821 -2.97837 D12 0.00391 -0.00015 0.00000 -0.00448 -0.00449 -0.00057 D13 -0.00233 0.00003 0.00000 0.00211 0.00211 -0.00022 D14 2.97174 0.00019 0.00000 0.00584 0.00584 2.97758 D15 -2.91868 -0.00031 0.00000 -0.01564 -0.01563 -2.93431 D16 0.59844 -0.00038 0.00000 -0.00815 -0.00816 0.59028 D17 0.05479 -0.00015 0.00000 -0.01184 -0.01184 0.04295 D18 -2.71128 -0.00021 0.00000 -0.00435 -0.00436 -2.71564 D19 -0.53752 0.00038 0.00000 0.00556 0.00557 -0.53196 D20 -2.70144 0.00053 0.00000 0.00773 0.00774 -2.69370 D21 1.56820 0.00026 0.00000 0.00780 0.00780 1.57600 D22 2.96290 0.00027 0.00000 0.01286 0.01286 2.97576 D23 0.79898 0.00042 0.00000 0.01503 0.01504 0.81402 D24 -1.21457 0.00015 0.00000 0.01510 0.01510 -1.19946 D25 -0.06747 0.00020 0.00000 0.00866 0.00866 -0.05882 D26 2.10047 -0.00039 0.00000 0.00703 0.00702 2.10749 D27 -2.15745 -0.00010 0.00000 0.00783 0.00783 -2.14962 D28 2.00130 0.00058 0.00000 0.01541 0.01541 2.01671 D29 -2.11394 0.00000 0.00000 0.01378 0.01378 -2.10017 D30 -0.08868 0.00029 0.00000 0.01459 0.01459 -0.07409 D31 -2.24580 0.00062 0.00000 0.01025 0.01025 -2.23554 D32 -0.07785 0.00004 0.00000 0.00862 0.00862 -0.06923 D33 1.94742 0.00033 0.00000 0.00942 0.00943 1.95685 D34 0.71335 -0.00071 0.00000 -0.00192 -0.00192 0.71143 D35 -1.48211 -0.00079 0.00000 -0.00256 -0.00254 -1.48465 D36 2.74275 -0.00053 0.00000 -0.00350 -0.00349 2.73925 D37 -2.38680 -0.00041 0.00000 0.01066 0.01066 -2.37614 D38 1.87225 -0.00124 0.00000 0.00457 0.00457 1.87683 D39 -0.02568 -0.00159 0.00000 0.00283 0.00284 -0.02285 D40 -1.62295 -0.00005 0.00000 -0.00077 -0.00077 -1.62373 D41 -3.10774 -0.00078 0.00000 -0.00385 -0.00390 -3.11164 D42 -0.00706 0.00041 0.00000 0.00309 0.00311 -0.00396 D43 1.52014 -0.00041 0.00000 -0.00105 -0.00105 1.51909 D44 -2.05814 -0.00125 0.00000 -0.01138 -0.01137 -2.06951 D45 3.08536 0.00158 0.00000 0.00655 0.00651 3.09187 D46 -0.49292 0.00074 0.00000 -0.00378 -0.00381 -0.49673 D47 -0.00375 -0.00004 0.00000 -0.00295 -0.00296 -0.00671 D48 2.70114 -0.00088 0.00000 -0.01328 -0.01328 2.68787 D49 0.01480 -0.00061 0.00000 -0.00209 -0.00210 0.01270 D50 -3.13372 0.00014 0.00000 -0.00106 -0.00106 -3.13478 D51 0.01237 -0.00032 0.00000 0.00163 0.00163 0.01400 D52 2.61877 -0.00046 0.00000 0.00814 0.00817 2.62694 D53 -2.66546 0.00073 0.00000 0.01239 0.01238 -2.65309 D54 -0.05906 0.00060 0.00000 0.01891 0.01891 -0.04015 D55 -0.01715 0.00058 0.00000 0.00020 0.00020 -0.01694 D56 -2.65942 0.00078 0.00000 -0.00767 -0.00766 -2.66708 D57 3.13319 -0.00036 0.00000 -0.00108 -0.00109 3.13210 D58 0.49091 -0.00016 0.00000 -0.00895 -0.00895 0.48196 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.043497 0.001800 NO RMS Displacement 0.007426 0.001200 NO Predicted change in Energy=-9.611665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085726 -0.121512 -0.002052 2 1 0 -0.047225 -0.312258 1.083054 3 6 0 1.085803 0.125039 -0.719838 4 1 0 2.062112 0.146785 -0.215142 5 6 0 1.007747 0.143477 -2.114231 6 1 0 1.923212 0.180184 -2.722138 7 6 0 -0.231720 -0.085378 -2.707921 8 1 0 -0.306663 -0.273071 -3.791211 9 6 0 -1.379151 0.406615 -0.522296 10 6 0 -1.477823 0.384946 -2.041332 11 1 0 -1.463908 1.472041 -0.165765 12 1 0 -2.243918 -0.148812 -0.073582 13 1 0 -2.353048 -0.242981 -2.359215 14 1 0 -1.687888 1.426762 -2.413754 15 8 0 -2.255708 -2.583916 -3.501633 16 6 0 -1.654616 -2.495833 -2.443247 17 8 0 -2.424967 -2.683128 -1.275620 18 6 0 -0.255597 -2.181090 -2.054973 19 6 0 -1.578588 -2.507025 -0.164182 20 6 0 -0.208761 -2.175407 -0.645958 21 1 0 0.578955 -2.404419 -2.722407 22 8 0 -2.094643 -2.644042 0.933220 23 1 0 0.661461 -2.428565 -0.033297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102416 0.000000 3 C 1.395881 2.173799 0.000000 4 H 2.174994 2.518995 1.099259 0.000000 5 C 2.393158 3.397542 1.396698 2.172149 0.000000 6 H 3.394955 4.313306 2.171060 2.511063 1.099533 7 C 2.710045 3.802236 2.394288 3.395513 1.393241 8 H 3.798620 4.881322 3.395701 4.309947 2.171048 9 C 1.490812 2.206344 2.488836 3.464700 2.881108 10 C 2.520534 3.506350 2.895872 3.990342 2.498336 11 H 2.113197 2.598127 2.936399 3.767169 3.416238 12 H 2.159549 2.487967 3.402893 4.318485 3.850066 13 H 3.272877 4.143771 3.827361 4.923678 3.391801 14 H 3.283349 4.235993 3.501028 4.531527 3.000498 15 O 4.797845 5.572896 5.122745 6.074645 4.473667 16 C 3.749433 4.448202 4.165214 5.075623 3.763295 17 O 3.695389 4.103416 4.529924 5.409890 4.525097 18 C 2.912937 3.658301 2.983316 3.765071 2.646349 19 C 2.818793 2.952570 3.786225 4.505553 4.185330 20 C 2.155977 2.546939 2.640721 3.276438 3.002156 21 H 3.613004 4.387570 3.265783 3.872308 2.654339 22 O 3.357624 3.106700 4.529420 5.136737 5.165467 23 H 2.425234 2.495442 2.678115 2.937230 3.326500 6 7 8 9 10 6 H 0.000000 7 C 2.171279 0.000000 8 H 2.514100 1.101982 0.000000 9 C 3.974440 2.517064 3.506852 0.000000 10 C 3.474545 1.489402 2.206055 1.522392 0.000000 11 H 4.435822 3.225895 4.186704 1.126690 2.167883 12 H 4.948541 3.315524 4.193943 1.121457 2.178035 13 H 4.312444 2.155567 2.497841 2.178239 1.123104 14 H 3.832636 2.119794 2.587394 2.171090 1.126147 15 O 5.070624 3.311978 3.036879 4.311389 3.398782 16 C 4.476572 2.811580 2.928251 3.491438 2.914048 17 O 5.403484 3.689191 4.077228 3.347797 3.300981 18 C 3.281453 2.195205 2.580246 3.210559 2.842281 19 C 5.101650 3.761521 4.445637 2.942333 3.449252 20 C 3.795344 2.936058 3.677102 2.837595 3.180093 21 H 2.913279 2.456696 2.543482 4.071435 3.531961 22 O 6.122177 4.824433 5.580199 3.454991 4.289894 23 H 3.953158 3.666321 4.439069 3.527246 4.065044 11 12 13 14 15 11 H 0.000000 12 H 1.801132 0.000000 13 H 2.922857 2.290174 0.000000 14 H 2.259573 2.875414 1.798181 0.000000 15 O 5.310908 4.204925 2.606639 4.194214 0.000000 16 C 4.579008 3.386900 2.360129 3.922847 1.220349 17 O 4.406909 2.810770 2.670893 4.327798 2.234642 18 C 4.286548 3.465470 2.871956 3.898305 2.501107 19 C 3.980719 2.451946 3.247130 4.532902 3.406315 20 C 3.887140 2.928577 3.356707 4.276510 3.537195 21 H 5.073130 4.480250 3.660650 4.462263 2.945289 22 O 4.306708 2.694829 4.083135 5.285748 4.438184 23 H 4.444038 3.693254 4.390209 5.103877 4.534684 16 17 18 19 20 16 C 0.000000 17 O 1.411338 0.000000 18 C 1.485622 2.359152 0.000000 19 C 2.280360 1.408071 2.330585 0.000000 20 C 2.328823 2.359200 1.409804 1.489465 0.000000 21 H 2.252804 3.345807 1.091706 3.348139 2.232618 22 O 3.408243 2.233744 3.539168 1.220400 2.503992 23 H 3.343142 3.336796 2.233699 2.245241 1.093952 21 22 23 21 H 0.000000 22 O 4.535323 0.000000 23 H 2.690484 2.928600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350265 -1.363250 0.118961 2 1 0 1.193044 -2.448855 0.009119 3 6 0 2.303173 -0.703328 -0.658828 4 1 0 2.920658 -1.254857 -1.381945 5 6 0 2.311502 0.693201 -0.638823 6 1 0 2.936734 1.255911 -1.346931 7 6 0 1.370161 1.346499 0.153768 8 1 0 1.211051 2.432240 0.052700 9 6 0 0.959199 -0.781050 1.434494 10 6 0 0.927305 0.740996 1.440455 11 1 0 1.720265 -1.133547 2.186794 12 1 0 -0.031063 -1.186969 1.769570 13 1 0 -0.101928 1.101311 1.709179 14 1 0 1.613616 1.122688 2.247608 15 8 0 -1.819085 2.238761 0.111636 16 6 0 -1.404255 1.152388 -0.258446 17 8 0 -2.071966 0.023643 0.263063 18 6 0 -0.289255 0.696474 -1.127922 19 6 0 -1.435730 -1.127675 -0.239269 20 6 0 -0.299053 -0.713155 -1.107971 21 1 0 0.085236 1.322692 -1.939974 22 8 0 -1.901769 -2.198652 0.114558 23 1 0 0.035074 -1.367240 -1.918689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185613 0.8882473 0.6803017 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0348797035 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501050392360E-01 A.U. after 14 cycles Convg = 0.4064D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421361 0.001238019 0.000172708 2 1 0.000036001 -0.000269605 -0.000162792 3 6 -0.000821750 -0.000574362 0.000750336 4 1 0.000036459 -0.000296724 -0.000052134 5 6 -0.000322597 -0.000040486 -0.000480432 6 1 0.000077845 -0.000188142 0.000014488 7 6 0.000310475 -0.001023792 0.000087308 8 1 -0.000093565 -0.000009482 -0.000124671 9 6 0.001042235 0.001098304 -0.000638448 10 6 0.001145471 0.000503201 0.000593388 11 1 -0.000452744 -0.000100352 0.000266611 12 1 -0.000457485 -0.001158937 0.000628683 13 1 -0.000689337 0.000253562 -0.000530812 14 1 0.000220637 0.000023808 0.000048221 15 8 -0.000290312 -0.002050029 -0.000743087 16 6 -0.000628096 0.001696284 0.000591162 17 8 -0.000431742 -0.000843089 -0.001027080 18 6 0.000111040 0.000742320 0.000978410 19 6 0.000151613 0.001372742 -0.000241438 20 6 0.001088594 -0.001596291 0.000533364 21 1 -0.000277006 0.000655455 -0.000489112 22 8 -0.000036227 -0.000432117 0.000234144 23 1 -0.000140868 0.000999711 -0.000408817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050029 RMS 0.000690212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001227565 RMS 0.000413883 Search for a saddle point. Step number 20 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05188 0.00499 0.01057 0.01320 0.01370 Eigenvalues --- 0.01738 0.01974 0.02176 0.02580 0.02889 Eigenvalues --- 0.03005 0.03440 0.03920 0.04263 0.04868 Eigenvalues --- 0.05163 0.05910 0.06535 0.07343 0.08341 Eigenvalues --- 0.08838 0.09478 0.10155 0.10352 0.10563 Eigenvalues --- 0.10931 0.11287 0.11459 0.12191 0.13536 Eigenvalues --- 0.15488 0.16500 0.16559 0.18754 0.20889 Eigenvalues --- 0.21948 0.23947 0.25852 0.28305 0.30778 Eigenvalues --- 0.32538 0.33271 0.34814 0.35437 0.35640 Eigenvalues --- 0.36488 0.36675 0.37026 0.39181 0.40067 Eigenvalues --- 0.42525 0.45861 0.47125 0.47996 0.51147 Eigenvalues --- 0.68818 0.69698 0.72227 0.84395 0.93681 Eigenvalues --- 1.20570 1.22701 1.89112 Eigenvectors required to have negative eigenvalues: D44 D53 D52 D46 D48 1 -0.26333 0.25548 -0.23898 -0.23408 -0.23106 D16 D56 D58 D19 D21 1 0.22570 0.22424 0.22120 -0.21639 -0.20971 RFO step: Lambda0=3.154186003D-06 Lambda=-5.27382118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01831960 RMS(Int)= 0.00027891 Iteration 2 RMS(Cart)= 0.00031898 RMS(Int)= 0.00013449 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08326 -0.00011 0.00000 -0.00096 -0.00096 2.08230 R2 2.63783 -0.00084 0.00000 -0.00570 -0.00571 2.63212 R3 2.81723 -0.00055 0.00000 -0.00530 -0.00533 2.81190 R4 4.58303 -0.00056 0.00000 0.00372 0.00369 4.58672 R5 2.07730 0.00000 0.00000 0.00046 0.00046 2.07776 R6 2.63938 0.00058 0.00000 0.00097 0.00096 2.64034 R7 2.07782 0.00005 0.00000 -0.00008 -0.00008 2.07773 R8 2.63284 -0.00024 0.00000 0.00328 0.00328 2.63613 R9 2.08244 0.00013 0.00000 0.00144 0.00144 2.08389 R10 2.81456 -0.00033 0.00000 0.00366 0.00370 2.81827 R11 4.64248 -0.00106 0.00000 -0.08051 -0.08045 4.56203 R12 2.87690 0.00037 0.00000 0.00001 0.00002 2.87693 R13 2.12914 0.00002 0.00000 -0.00116 -0.00116 2.12797 R14 2.11925 0.00123 0.00000 0.00870 0.00870 2.12795 R15 2.12236 0.00114 0.00000 -0.00068 -0.00069 2.12167 R16 2.12811 -0.00004 0.00000 -0.00115 -0.00115 2.12696 R17 4.63351 0.00020 0.00000 -0.00624 -0.00624 4.62727 R18 4.46000 0.00079 0.00000 0.00162 0.00160 4.46159 R19 2.30612 0.00094 0.00000 -0.00111 -0.00111 2.30501 R20 2.66704 -0.00062 0.00000 -0.00700 -0.00704 2.66000 R21 2.80742 0.00053 0.00000 0.00714 0.00717 2.81459 R22 2.66087 0.00093 0.00000 0.00643 0.00638 2.66724 R23 2.66414 -0.00035 0.00000 -0.00036 -0.00030 2.66384 R24 2.06303 0.00043 0.00000 0.00701 0.00698 2.07001 R25 2.81468 0.00040 0.00000 -0.00545 -0.00545 2.80924 R26 2.30622 0.00027 0.00000 0.00015 0.00015 2.30637 R27 2.06727 -0.00032 0.00000 -0.00492 -0.00490 2.06237 A1 2.10295 -0.00009 0.00000 0.00057 0.00006 2.10302 A2 2.02093 0.00003 0.00000 0.00582 0.00542 2.02635 A3 2.07846 0.00027 0.00000 0.01341 0.01302 2.09148 A4 2.10925 -0.00002 0.00000 -0.00042 -0.00046 2.10879 A5 2.05872 0.00009 0.00000 0.00238 0.00243 2.06115 A6 2.10336 -0.00008 0.00000 -0.00251 -0.00253 2.10083 A7 2.10119 0.00000 0.00000 0.00061 0.00056 2.10175 A8 2.06345 -0.00004 0.00000 -0.00341 -0.00337 2.06008 A9 2.10667 0.00002 0.00000 0.00086 0.00081 2.10747 A10 2.10293 0.00013 0.00000 -0.00339 -0.00384 2.09909 A11 2.09638 -0.00006 0.00000 -0.00842 -0.00883 2.08756 A12 2.02289 0.00000 0.00000 -0.00505 -0.00543 2.01746 A13 1.98164 -0.00003 0.00000 -0.00458 -0.00464 1.97701 A14 1.86485 0.00012 0.00000 0.01428 0.01428 1.87912 A15 1.93257 -0.00048 0.00000 -0.00921 -0.00921 1.92336 A16 1.90110 0.00008 0.00000 0.00867 0.00867 1.90977 A17 1.92006 0.00030 0.00000 0.00230 0.00223 1.92229 A18 1.85847 0.00002 0.00000 -0.01128 -0.01124 1.84723 A19 1.97886 0.00010 0.00000 0.00476 0.00475 1.98362 A20 1.92705 -0.00029 0.00000 -0.00592 -0.00593 1.92111 A21 1.87569 0.00025 0.00000 -0.00431 -0.00429 1.87140 A22 1.91865 0.00007 0.00000 -0.00721 -0.00723 1.91143 A23 1.90593 -0.00024 0.00000 0.00147 0.00149 1.90742 A24 1.85278 0.00011 0.00000 0.01197 0.01197 1.86475 A25 1.88930 -0.00014 0.00000 0.00642 0.00639 1.89570 A26 1.52479 0.00113 0.00000 0.03610 0.03609 1.56088 A27 1.50644 -0.00007 0.00000 0.01635 0.01636 1.52280 A28 1.63799 -0.00039 0.00000 -0.02600 -0.02602 1.61197 A29 2.02538 -0.00008 0.00000 0.00083 0.00044 2.02582 A30 2.35435 -0.00005 0.00000 0.00239 0.00234 2.35670 A31 1.90276 0.00017 0.00000 -0.00214 -0.00213 1.90064 A32 1.88424 -0.00046 0.00000 -0.00021 -0.00024 1.88401 A33 1.86852 0.00044 0.00000 0.00233 0.00224 1.87076 A34 2.11386 -0.00054 0.00000 -0.01750 -0.01776 2.09610 A35 2.19747 -0.00003 0.00000 -0.00279 -0.00324 2.19423 A36 1.90217 0.00044 0.00000 0.00284 0.00285 1.90502 A37 2.02814 -0.00024 0.00000 -0.00516 -0.00518 2.02296 A38 2.35286 -0.00020 0.00000 0.00236 0.00234 2.35521 A39 1.86693 -0.00059 0.00000 -0.00251 -0.00260 1.86433 A40 2.19595 -0.00002 0.00000 0.00389 0.00351 2.19947 A41 2.09314 0.00067 0.00000 0.01759 0.01733 2.11047 D1 -0.01462 -0.00014 0.00000 -0.02423 -0.02417 -0.03879 D2 2.96296 -0.00020 0.00000 -0.02827 -0.02817 2.93479 D3 2.68833 0.00042 0.00000 0.02811 0.02815 2.71648 D4 -0.61728 0.00035 0.00000 0.02406 0.02415 -0.59313 D5 -2.93650 0.00013 0.00000 0.01928 0.01941 -2.91709 D6 1.25049 -0.00004 0.00000 0.00154 0.00161 1.25209 D7 -0.76653 0.00012 0.00000 0.01163 0.01175 -0.75478 D8 0.62368 -0.00037 0.00000 -0.02924 -0.02925 0.59443 D9 -1.47252 -0.00054 0.00000 -0.04698 -0.04706 -1.51957 D10 2.79365 -0.00038 0.00000 -0.03689 -0.03691 2.75674 D11 -2.97837 -0.00003 0.00000 -0.01045 -0.01048 -2.98885 D12 -0.00057 -0.00011 0.00000 -0.02361 -0.02357 -0.02414 D13 -0.00022 -0.00009 0.00000 -0.01427 -0.01426 -0.01448 D14 2.97758 -0.00017 0.00000 -0.02743 -0.02734 2.95024 D15 -2.93431 -0.00003 0.00000 -0.03132 -0.03139 -2.96570 D16 0.59028 -0.00026 0.00000 0.02058 0.02049 0.61077 D17 0.04295 -0.00012 0.00000 -0.04455 -0.04454 -0.00159 D18 -2.71564 -0.00035 0.00000 0.00735 0.00733 -2.70831 D19 -0.53196 0.00021 0.00000 -0.02565 -0.02569 -0.55765 D20 -2.69370 0.00027 0.00000 -0.01511 -0.01512 -2.70882 D21 1.57600 0.00015 0.00000 -0.02382 -0.02383 1.55217 D22 2.97576 -0.00004 0.00000 0.02356 0.02347 2.99923 D23 0.81402 0.00002 0.00000 0.03410 0.03403 0.84805 D24 -1.19946 -0.00010 0.00000 0.02539 0.02532 -1.17414 D25 -0.05882 0.00016 0.00000 0.03030 0.03029 -0.02853 D26 2.10749 -0.00010 0.00000 0.02047 0.02044 2.12793 D27 -2.14962 -0.00006 0.00000 0.03165 0.03160 -2.11801 D28 2.01671 0.00035 0.00000 0.05136 0.05140 2.06811 D29 -2.10017 0.00009 0.00000 0.04154 0.04155 -2.05862 D30 -0.07409 0.00013 0.00000 0.05272 0.05271 -0.02138 D31 -2.23554 0.00058 0.00000 0.04408 0.04411 -2.19143 D32 -0.06923 0.00033 0.00000 0.03425 0.03426 -0.03497 D33 1.95685 0.00037 0.00000 0.04543 0.04543 2.00227 D34 0.71143 -0.00050 0.00000 -0.01693 -0.01697 0.69446 D35 -1.48465 -0.00047 0.00000 -0.01361 -0.01370 -1.49836 D36 2.73925 -0.00029 0.00000 -0.01834 -0.01842 2.72084 D37 -2.37614 -0.00078 0.00000 -0.00255 -0.00220 -2.37834 D38 1.87683 -0.00060 0.00000 0.00139 0.00108 1.87790 D39 -0.02285 -0.00078 0.00000 0.00156 0.00152 -0.02133 D40 -1.62373 0.00064 0.00000 0.01989 0.01992 -1.60380 D41 -3.11164 -0.00060 0.00000 -0.02848 -0.02840 -3.14004 D42 -0.00396 0.00020 0.00000 -0.00194 -0.00193 -0.00589 D43 1.51909 -0.00014 0.00000 0.02136 0.02139 1.54048 D44 -2.06951 -0.00037 0.00000 -0.01473 -0.01455 -2.08407 D45 3.09187 0.00106 0.00000 0.04663 0.04661 3.13848 D46 -0.49673 0.00084 0.00000 0.01055 0.01066 -0.48607 D47 -0.00671 0.00006 0.00000 0.01305 0.01306 0.00634 D48 2.68787 -0.00017 0.00000 -0.02304 -0.02289 2.66498 D49 0.01270 -0.00036 0.00000 -0.00936 -0.00939 0.00331 D50 -3.13478 0.00014 0.00000 -0.00202 -0.00210 -3.13689 D51 0.01400 -0.00028 0.00000 -0.01814 -0.01815 -0.00415 D52 2.62694 0.00004 0.00000 0.02309 0.02296 2.64990 D53 -2.65309 0.00012 0.00000 0.02491 0.02504 -2.62804 D54 -0.04015 0.00044 0.00000 0.06614 0.06615 0.02601 D55 -0.01694 0.00040 0.00000 0.01760 0.01762 0.00067 D56 -2.66708 0.00033 0.00000 -0.01626 -0.01638 -2.68347 D57 3.13210 -0.00024 0.00000 0.00836 0.00839 3.14049 D58 0.48196 -0.00032 0.00000 -0.02551 -0.02561 0.45635 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.072912 0.001800 NO RMS Displacement 0.018323 0.001200 NO Predicted change in Energy=-2.768369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084059 -0.090620 0.004876 2 1 0 -0.046450 -0.297588 1.086519 3 6 0 1.088605 0.129127 -0.713895 4 1 0 2.065623 0.135880 -0.209623 5 6 0 1.013732 0.135904 -2.109079 6 1 0 1.930374 0.161773 -2.715690 7 6 0 -0.226168 -0.107125 -2.700305 8 1 0 -0.300124 -0.275111 -3.787669 9 6 0 -1.380148 0.418537 -0.519554 10 6 0 -1.467610 0.388719 -2.039152 11 1 0 -1.502492 1.478007 -0.158167 12 1 0 -2.235521 -0.160043 -0.070555 13 1 0 -2.346591 -0.235787 -2.352085 14 1 0 -1.655303 1.430647 -2.421249 15 8 0 -2.269015 -2.618600 -3.501479 16 6 0 -1.670086 -2.495813 -2.446007 17 8 0 -2.427609 -2.700579 -1.277417 18 6 0 -0.271630 -2.157242 -2.061232 19 6 0 -1.574558 -2.515769 -0.168216 20 6 0 -0.211641 -2.173112 -0.652955 21 1 0 0.556455 -2.390539 -2.739282 22 8 0 -2.086966 -2.665392 0.929336 23 1 0 0.670522 -2.396863 -0.050638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101908 0.000000 3 C 1.392861 2.170697 0.000000 4 H 2.172198 2.515697 1.099501 0.000000 5 C 2.392752 3.394664 1.397208 2.171269 0.000000 6 H 3.394572 4.309946 2.171825 2.509848 1.099490 7 C 2.708961 3.795867 2.393798 3.393355 1.394979 8 H 3.803172 4.880836 3.397067 4.309070 2.170902 9 C 1.487991 2.207047 2.493245 3.471210 2.887410 10 C 2.514365 3.501504 2.891008 3.986833 2.495168 11 H 2.121115 2.611903 2.973566 3.812532 3.455239 12 H 2.153903 2.479873 3.398134 4.313554 3.847182 13 H 3.270381 4.137447 3.823271 4.918935 3.389540 14 H 3.266366 4.228432 3.483969 4.518075 2.982878 15 O 4.843475 5.601484 5.156960 6.100211 4.505830 16 C 3.782494 4.466221 4.183407 5.087509 3.773902 17 O 3.734754 4.127042 4.548467 5.419854 4.536533 18 C 2.928295 3.662970 2.982119 3.761598 2.629252 19 C 2.851823 2.971498 3.792845 4.503762 4.183009 20 C 2.187645 2.563327 2.644741 3.273212 2.992222 21 H 3.637346 4.402350 3.276292 3.880664 2.643704 22 O 3.390533 3.129682 4.538038 5.136959 5.166580 23 H 2.427185 2.492816 2.644868 2.895923 3.281749 6 7 8 9 10 6 H 0.000000 7 C 2.173297 0.000000 8 H 2.512992 1.102746 0.000000 9 C 3.981017 2.522630 3.511150 0.000000 10 C 3.472103 1.491362 2.204769 1.522405 0.000000 11 H 4.478611 3.256395 4.206233 1.126075 2.173906 12 H 4.945198 3.309967 4.192367 1.126062 2.183163 13 H 4.310765 2.152673 2.500095 2.172630 1.122739 14 H 3.814946 2.117792 2.571619 2.171755 1.125540 15 O 5.097333 3.335058 3.074146 4.348121 3.438694 16 C 4.483169 2.802748 2.934002 3.505527 2.920112 17 O 5.408670 3.687405 4.087843 3.376450 3.323493 18 C 3.264195 2.147896 2.554175 3.200034 2.812965 19 C 5.093467 3.745823 4.443554 2.961652 3.456572 20 C 3.780845 2.908634 3.665606 2.846023 3.172062 21 H 2.898707 2.414124 2.511548 4.070446 3.508745 22 O 6.117033 4.814726 5.581790 3.479869 4.303849 23 H 3.903376 3.614925 4.405608 3.514485 4.035500 11 12 13 14 15 11 H 0.000000 12 H 1.796723 0.000000 13 H 2.909101 2.285488 0.000000 14 H 2.268729 2.897017 1.805455 0.000000 15 O 5.342984 4.221003 2.646681 4.235557 0.000000 16 C 4.588414 3.379099 2.360973 3.926566 1.219760 17 O 4.423702 2.819173 2.690107 4.355668 2.231217 18 C 4.283889 3.436345 2.842894 3.862267 2.505337 19 C 3.994438 2.448643 3.250175 4.544983 3.406390 20 C 3.904072 2.913370 3.346384 4.265923 3.541940 21 H 5.085967 4.460083 3.636007 4.426565 2.935343 22 O 4.323428 2.701596 4.091223 5.309452 4.434801 23 H 4.443891 3.667266 4.366907 5.067454 4.538540 16 17 18 19 20 16 C 0.000000 17 O 1.407613 0.000000 18 C 1.489417 2.357504 0.000000 19 C 2.279881 1.411445 2.325870 0.000000 20 C 2.333717 2.361925 1.409643 1.486583 0.000000 21 H 2.248239 3.337337 1.095401 3.341748 2.233832 22 O 3.405215 2.233167 3.535132 1.220479 2.502565 23 H 3.350527 3.345989 2.233283 2.251299 1.091357 21 22 23 21 H 0.000000 22 O 4.530119 0.000000 23 H 2.691070 2.938740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400766 1.347930 0.130985 2 1 0 -1.247879 2.432271 0.008390 3 6 0 -2.320681 0.669400 -0.664889 4 1 0 -2.934012 1.208227 -1.401362 5 6 0 -2.299250 -0.727566 -0.650236 6 1 0 -2.905691 -1.301209 -1.365808 7 6 0 -1.338124 -1.360297 0.138340 8 1 0 -1.177052 -2.447850 0.052696 9 6 0 -0.987324 0.772298 1.439354 10 6 0 -0.931373 -0.749075 1.436463 11 1 0 -1.727611 1.118297 2.214148 12 1 0 0.007378 1.196244 1.753766 13 1 0 0.102682 -1.086913 1.714202 14 1 0 -1.627781 -1.148206 2.225481 15 8 0 1.887163 -2.208537 0.113419 16 6 0 1.430006 -1.133604 -0.237778 17 8 0 2.083365 0.009141 0.260849 18 6 0 0.291779 -0.702476 -1.096224 19 6 0 1.418747 1.146232 -0.246581 20 6 0 0.286976 0.707135 -1.104612 21 1 0 -0.058685 -1.348046 -1.908824 22 8 0 1.873832 2.226202 0.094201 23 1 0 -0.086177 1.342883 -1.909373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218821 0.8818394 0.6759652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7225707209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502146082820E-01 A.U. after 19 cycles Convg = 0.4752D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158507 -0.001769589 0.001234978 2 1 -0.000070374 0.000572951 0.000327634 3 6 0.000697581 0.000388316 -0.001293692 4 1 -0.000020601 0.000219246 0.000022627 5 6 0.000863151 -0.000747000 0.001093381 6 1 0.000003414 0.000082282 0.000035470 7 6 -0.000888952 0.001792370 -0.000113208 8 1 -0.000117312 -0.000706612 0.000210051 9 6 -0.001262190 -0.000671345 0.000221756 10 6 0.000670826 0.000159210 0.000755140 11 1 0.000632792 0.000130689 -0.000308435 12 1 0.000933879 -0.000057807 -0.000810301 13 1 -0.001226306 0.000936445 -0.001030324 14 1 -0.000473951 -0.000018930 0.000117341 15 8 -0.000310323 -0.000706039 -0.001939461 16 6 0.001109160 0.000014454 0.001712781 17 8 -0.000140323 0.000181280 0.001784440 18 6 0.002444963 -0.000982139 -0.003583748 19 6 -0.000764195 -0.000148026 0.000506598 20 6 -0.001043474 0.001527074 -0.000630644 21 1 -0.000999657 0.000237442 0.000944463 22 8 0.000039054 -0.000038435 0.000214944 23 1 0.000081347 -0.000395837 0.000528209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583748 RMS 0.000948601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001901687 RMS 0.000527380 Search for a saddle point. Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05197 0.00879 0.01100 0.01293 0.01420 Eigenvalues --- 0.01702 0.01968 0.02186 0.02589 0.02891 Eigenvalues --- 0.03010 0.03436 0.03903 0.04251 0.04850 Eigenvalues --- 0.05138 0.05889 0.06530 0.07343 0.08411 Eigenvalues --- 0.08847 0.09496 0.10067 0.10418 0.10502 Eigenvalues --- 0.10884 0.11294 0.11435 0.12217 0.13527 Eigenvalues --- 0.15464 0.16511 0.16568 0.18748 0.20845 Eigenvalues --- 0.21971 0.24031 0.25858 0.28292 0.30797 Eigenvalues --- 0.32541 0.33277 0.34828 0.35446 0.35637 Eigenvalues --- 0.36487 0.36675 0.37033 0.39196 0.40087 Eigenvalues --- 0.42542 0.45885 0.47279 0.47982 0.51159 Eigenvalues --- 0.68784 0.69684 0.72275 0.84251 0.93730 Eigenvalues --- 1.20588 1.22706 1.89176 Eigenvectors required to have negative eigenvalues: D44 D53 D52 D48 D46 1 -0.26594 0.26011 -0.23517 -0.23349 -0.23173 D16 D56 D19 D58 D21 1 0.22738 0.22277 -0.21892 0.21762 -0.21228 RFO step: Lambda0=6.296639628D-06 Lambda=-2.30402428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00816007 RMS(Int)= 0.00005975 Iteration 2 RMS(Cart)= 0.00006568 RMS(Int)= 0.00002054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08230 0.00021 0.00000 0.00038 0.00038 2.08268 R2 2.63212 0.00093 0.00000 0.00270 0.00270 2.63482 R3 2.81190 0.00049 0.00000 0.00265 0.00266 2.81455 R4 4.58672 -0.00033 0.00000 -0.01138 -0.01137 4.57534 R5 2.07776 -0.00001 0.00000 -0.00017 -0.00017 2.07758 R6 2.64034 -0.00048 0.00000 -0.00068 -0.00069 2.63965 R7 2.07773 -0.00001 0.00000 -0.00002 -0.00002 2.07772 R8 2.63613 0.00107 0.00000 -0.00027 -0.00027 2.63586 R9 2.08389 -0.00009 0.00000 -0.00047 -0.00047 2.08342 R10 2.81827 -0.00036 0.00000 -0.00135 -0.00134 2.81693 R11 4.56203 0.00007 0.00000 0.01841 0.01842 4.58045 R12 2.87693 -0.00007 0.00000 -0.00034 -0.00033 2.87659 R13 2.12797 -0.00004 0.00000 0.00098 0.00098 2.12895 R14 2.12795 -0.00112 0.00000 -0.00524 -0.00524 2.12270 R15 2.12167 0.00092 0.00000 0.00162 0.00163 2.12330 R16 2.12696 0.00002 0.00000 0.00071 0.00071 2.12767 R17 4.62727 -0.00043 0.00000 0.03973 0.03971 4.66698 R18 4.46159 0.00112 0.00000 0.03193 0.03194 4.49353 R19 2.30501 0.00190 0.00000 0.00108 0.00108 2.30609 R20 2.66000 0.00161 0.00000 0.00320 0.00320 2.66321 R21 2.81459 -0.00015 0.00000 -0.00111 -0.00111 2.81348 R22 2.66724 -0.00048 0.00000 -0.00289 -0.00289 2.66435 R23 2.66384 0.00078 0.00000 0.00096 0.00096 2.66480 R24 2.07001 -0.00142 0.00000 -0.00810 -0.00810 2.06191 R25 2.80924 0.00055 0.00000 0.00151 0.00150 2.81074 R26 2.30637 0.00018 0.00000 0.00004 0.00004 2.30641 R27 2.06237 0.00058 0.00000 0.00242 0.00241 2.06478 A1 2.10302 0.00045 0.00000 0.00199 0.00192 2.10493 A2 2.02635 0.00015 0.00000 -0.00245 -0.00250 2.02385 A3 2.09148 -0.00070 0.00000 -0.00580 -0.00585 2.08563 A4 2.10879 -0.00003 0.00000 -0.00027 -0.00028 2.10852 A5 2.06115 -0.00006 0.00000 -0.00043 -0.00043 2.06073 A6 2.10083 0.00010 0.00000 0.00096 0.00096 2.10179 A7 2.10175 -0.00020 0.00000 -0.00047 -0.00048 2.10127 A8 2.06008 0.00026 0.00000 0.00160 0.00160 2.06168 A9 2.10747 -0.00001 0.00000 -0.00010 -0.00011 2.10736 A10 2.09909 0.00003 0.00000 0.00213 0.00203 2.10112 A11 2.08756 0.00022 0.00000 0.00530 0.00521 2.09277 A12 2.01746 -0.00010 0.00000 0.00161 0.00152 2.01898 A13 1.97701 0.00093 0.00000 0.00389 0.00387 1.98088 A14 1.87912 -0.00036 0.00000 -0.00830 -0.00830 1.87082 A15 1.92336 -0.00021 0.00000 0.00496 0.00495 1.92831 A16 1.90977 -0.00045 0.00000 -0.00603 -0.00602 1.90375 A17 1.92229 -0.00039 0.00000 0.00063 0.00059 1.92288 A18 1.84723 0.00046 0.00000 0.00458 0.00459 1.85182 A19 1.98362 -0.00056 0.00000 -0.00303 -0.00302 1.98059 A20 1.92111 0.00042 0.00000 0.00284 0.00282 1.92393 A21 1.87140 0.00039 0.00000 0.00197 0.00197 1.87337 A22 1.91143 -0.00004 0.00000 0.00654 0.00654 1.91797 A23 1.90742 0.00001 0.00000 -0.00200 -0.00200 1.90542 A24 1.86475 -0.00018 0.00000 -0.00682 -0.00681 1.85794 A25 1.89570 -0.00057 0.00000 -0.00607 -0.00610 1.88960 A26 1.56088 0.00049 0.00000 0.00305 0.00306 1.56394 A27 1.52280 -0.00063 0.00000 -0.00152 -0.00150 1.52130 A28 1.61197 0.00031 0.00000 0.00154 0.00152 1.61349 A29 2.02582 0.00061 0.00000 0.00191 0.00190 2.02772 A30 2.35670 -0.00121 0.00000 -0.00502 -0.00503 2.35167 A31 1.90064 0.00060 0.00000 0.00315 0.00315 1.90379 A32 1.88401 -0.00013 0.00000 -0.00050 -0.00050 1.88350 A33 1.87076 -0.00107 0.00000 -0.00493 -0.00493 1.86583 A34 2.09610 0.00051 0.00000 0.00735 0.00734 2.10344 A35 2.19423 0.00053 0.00000 0.00190 0.00188 2.19611 A36 1.90502 -0.00041 0.00000 -0.00208 -0.00208 1.90294 A37 2.02296 0.00035 0.00000 0.00305 0.00305 2.02601 A38 2.35521 0.00007 0.00000 -0.00097 -0.00097 2.35423 A39 1.86433 0.00100 0.00000 0.00434 0.00434 1.86867 A40 2.19947 -0.00019 0.00000 0.00241 0.00240 2.20187 A41 2.11047 -0.00092 0.00000 -0.00857 -0.00857 2.10190 D1 -0.03879 0.00031 0.00000 0.00839 0.00841 -0.03038 D2 2.93479 0.00035 0.00000 0.01022 0.01025 2.94504 D3 2.71648 0.00005 0.00000 -0.01076 -0.01076 2.70571 D4 -0.59313 0.00009 0.00000 -0.00893 -0.00892 -0.60205 D5 -2.91709 -0.00027 0.00000 -0.00729 -0.00726 -2.92436 D6 1.25209 -0.00003 0.00000 0.00360 0.00361 1.25571 D7 -0.75478 -0.00027 0.00000 0.00017 0.00021 -0.75457 D8 0.59443 -0.00009 0.00000 0.01004 0.01004 0.60447 D9 -1.51957 0.00015 0.00000 0.02093 0.02092 -1.49865 D10 2.75674 -0.00009 0.00000 0.01750 0.01751 2.77425 D11 -2.98885 0.00019 0.00000 0.00585 0.00583 -2.98302 D12 -0.02414 0.00050 0.00000 0.01230 0.01230 -0.01184 D13 -0.01448 0.00022 0.00000 0.00755 0.00755 -0.00693 D14 2.95024 0.00053 0.00000 0.01400 0.01401 2.96425 D15 -2.96570 0.00020 0.00000 0.01177 0.01176 -2.95394 D16 0.61077 -0.00019 0.00000 -0.01220 -0.01223 0.59854 D17 -0.00159 0.00048 0.00000 0.01821 0.01821 0.01662 D18 -2.70831 0.00010 0.00000 -0.00576 -0.00578 -2.71408 D19 -0.55765 0.00012 0.00000 0.01315 0.01315 -0.54450 D20 -2.70882 0.00027 0.00000 0.00461 0.00461 -2.70421 D21 1.55217 0.00005 0.00000 0.01012 0.01012 1.56229 D22 2.99923 -0.00027 0.00000 -0.00980 -0.00982 2.98940 D23 0.84805 -0.00012 0.00000 -0.01835 -0.01836 0.82969 D24 -1.17414 -0.00034 0.00000 -0.01284 -0.01285 -1.18699 D25 -0.02853 -0.00002 0.00000 -0.01244 -0.01244 -0.04096 D26 2.12793 0.00009 0.00000 -0.00592 -0.00593 2.12200 D27 -2.11801 -0.00016 0.00000 -0.01156 -0.01157 -2.12958 D28 2.06811 -0.00019 0.00000 -0.02467 -0.02466 2.04345 D29 -2.05862 -0.00008 0.00000 -0.01815 -0.01815 -2.07678 D30 -0.02138 -0.00032 0.00000 -0.02379 -0.02379 -0.04517 D31 -2.19143 -0.00013 0.00000 -0.02226 -0.02226 -2.21369 D32 -0.03497 -0.00002 0.00000 -0.01575 -0.01576 -0.05073 D33 2.00227 -0.00026 0.00000 -0.02138 -0.02139 1.98088 D34 0.69446 -0.00074 0.00000 0.01062 0.01062 0.70508 D35 -1.49836 -0.00029 0.00000 0.00789 0.00785 -1.49051 D36 2.72084 -0.00017 0.00000 0.01063 0.01061 2.73145 D37 -2.37834 -0.00056 0.00000 -0.00790 -0.00791 -2.38625 D38 1.87790 -0.00117 0.00000 -0.00969 -0.00968 1.86822 D39 -0.02133 -0.00174 0.00000 -0.01274 -0.01274 -0.03407 D40 -1.60380 -0.00002 0.00000 -0.00480 -0.00479 -1.60860 D41 -3.14004 -0.00022 0.00000 -0.00733 -0.00734 3.13580 D42 -0.00589 0.00007 0.00000 -0.00381 -0.00382 -0.00971 D43 1.54048 -0.00070 0.00000 0.00027 0.00029 1.54077 D44 -2.08407 -0.00063 0.00000 0.00824 0.00827 -2.07580 D45 3.13848 0.00023 0.00000 0.00579 0.00577 -3.13893 D46 -0.48607 0.00030 0.00000 0.01375 0.01375 -0.47232 D47 0.00634 -0.00016 0.00000 0.00127 0.00126 0.00761 D48 2.66498 -0.00009 0.00000 0.00923 0.00924 2.67422 D49 0.00331 0.00003 0.00000 0.00483 0.00483 0.00814 D50 -3.13689 0.00003 0.00000 0.00196 0.00194 -3.13494 D51 -0.00415 0.00017 0.00000 0.00164 0.00165 -0.00250 D52 2.64990 -0.00027 0.00000 -0.00456 -0.00456 2.64534 D53 -2.62804 0.00015 0.00000 -0.00866 -0.00865 -2.63669 D54 0.02601 -0.00029 0.00000 -0.01486 -0.01486 0.01115 D55 0.00067 -0.00013 0.00000 -0.00403 -0.00405 -0.00337 D56 -2.68347 0.00007 0.00000 -0.00167 -0.00168 -2.68515 D57 3.14049 -0.00013 0.00000 -0.00038 -0.00038 3.14011 D58 0.45635 0.00008 0.00000 0.00199 0.00198 0.45833 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.039866 0.001800 NO RMS Displacement 0.008161 0.001200 NO Predicted change in Energy=-1.133746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088637 -0.101164 0.006063 2 1 0 -0.054770 -0.301398 1.089298 3 6 0 1.085615 0.123849 -0.711251 4 1 0 2.061531 0.133702 -0.205098 5 6 0 1.012099 0.133794 -2.106120 6 1 0 1.929670 0.158145 -2.711370 7 6 0 -0.228465 -0.096155 -2.700838 8 1 0 -0.302274 -0.272369 -3.786657 9 6 0 -1.380894 0.419418 -0.520596 10 6 0 -1.471700 0.393295 -2.039888 11 1 0 -1.481396 1.483335 -0.163960 12 1 0 -2.243472 -0.142572 -0.071262 13 1 0 -2.351991 -0.227453 -2.359632 14 1 0 -1.663569 1.436740 -2.416839 15 8 0 -2.264914 -2.634461 -3.500873 16 6 0 -1.667612 -2.503116 -2.444848 17 8 0 -2.425089 -2.701940 -1.273163 18 6 0 -0.268136 -2.162767 -2.067702 19 6 0 -1.570225 -2.516747 -0.167376 20 6 0 -0.208939 -2.173727 -0.658836 21 1 0 0.558296 -2.388390 -2.743448 22 8 0 -2.077287 -2.662441 0.933207 23 1 0 0.671499 -2.399170 -0.052329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102107 0.000000 3 C 1.394288 2.173313 0.000000 4 H 2.173240 2.518631 1.099409 0.000000 5 C 2.393354 3.396807 1.396841 2.171449 0.000000 6 H 3.394886 4.312106 2.171194 2.509858 1.099480 7 C 2.710515 3.799662 2.394508 3.394943 1.394835 8 H 3.802589 4.882319 3.397256 4.310456 2.171808 9 C 1.489397 2.206794 2.491461 3.468639 2.884767 10 C 2.518585 3.504583 2.894432 3.989682 2.498196 11 H 2.116441 2.605991 2.955888 3.791508 3.436679 12 H 2.156619 2.482447 3.400497 4.315934 3.849125 13 H 3.276467 4.144612 3.828539 4.924594 3.392915 14 H 3.273532 4.231118 3.491522 4.523945 2.992226 15 O 4.842766 5.603356 5.159100 6.102703 4.510808 16 C 3.777500 4.465312 4.181694 5.086826 3.774770 17 O 3.722831 4.118524 4.541572 5.413999 4.533152 18 C 2.929664 3.671086 2.983491 3.764361 2.629577 19 C 2.839054 2.963715 3.784446 4.496215 4.177619 20 C 2.179927 2.566195 2.637702 3.268813 2.984999 21 H 3.634521 4.406964 3.274024 3.881222 2.640745 22 O 3.372605 3.112790 4.524555 5.122886 5.157591 23 H 2.421168 2.496283 2.640322 2.893262 3.278716 6 7 8 9 10 6 H 0.000000 7 C 2.173092 0.000000 8 H 2.514589 1.102498 0.000000 9 C 3.978390 2.519397 3.508439 0.000000 10 C 3.474982 1.490654 2.204964 1.522227 0.000000 11 H 4.458789 3.240428 4.194849 1.126592 2.169652 12 H 4.947293 3.313167 4.193954 1.123287 2.181346 13 H 4.313355 2.154768 2.497951 2.177963 1.123600 14 H 3.825300 2.118949 2.578871 2.170389 1.125914 15 O 5.100637 3.351146 3.084333 4.357720 3.454124 16 C 4.482609 2.816050 2.939529 3.510863 2.931139 17 O 5.404854 3.695068 4.089842 3.376326 3.328258 18 C 3.260566 2.161787 2.555303 3.209275 2.825384 19 C 5.086867 3.752069 4.443437 2.963390 3.461843 20 C 3.771494 2.913153 3.661576 2.849033 3.176708 21 H 2.892496 2.423871 2.511257 4.072507 3.514776 22 O 6.106910 4.817702 5.580343 3.477982 4.306223 23 H 3.897865 3.623316 4.406442 3.517959 4.042470 11 12 13 14 15 11 H 0.000000 12 H 1.798034 0.000000 13 H 2.916455 2.292513 0.000000 14 H 2.260713 2.886562 1.801870 0.000000 15 O 5.357718 4.239363 2.665277 4.255752 0.000000 16 C 4.596621 3.396718 2.377873 3.939958 1.220332 17 O 4.431413 2.833358 2.703487 4.360801 2.234480 18 C 4.288391 3.459611 2.858866 3.876284 2.502718 19 C 4.001070 2.469658 3.264661 4.549600 3.407148 20 C 3.903608 2.934307 3.357582 4.271065 3.537864 21 H 5.079799 4.475955 3.645097 4.435648 2.933387 22 O 4.329702 2.717778 4.104560 5.310109 4.438136 23 H 4.440864 3.686414 4.379669 5.075201 4.535454 16 17 18 19 20 16 C 0.000000 17 O 1.409307 0.000000 18 C 1.488828 2.361026 0.000000 19 C 2.279595 1.409913 2.330661 0.000000 20 C 2.329391 2.359603 1.410152 1.487379 0.000000 21 H 2.248775 3.340754 1.091113 3.344133 2.231667 22 O 3.406534 2.233965 3.539514 1.220500 2.502832 23 H 3.347595 3.342299 2.236187 2.247752 1.092633 21 22 23 21 H 0.000000 22 O 4.532019 0.000000 23 H 2.693521 2.931965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393662 1.345995 0.123736 2 1 0 -1.245346 2.431936 0.008096 3 6 0 -2.314328 0.666505 -0.672948 4 1 0 -2.927670 1.205378 -1.409241 5 6 0 -2.293494 -0.730080 -0.656238 6 1 0 -2.895501 -1.304043 -1.375272 7 6 0 -1.343881 -1.363980 0.144994 8 1 0 -1.173998 -2.449631 0.055537 9 6 0 -0.995298 0.769922 1.438175 10 6 0 -0.937094 -0.751189 1.441552 11 1 0 -1.756380 1.110963 2.195575 12 1 0 -0.011018 1.195977 1.772007 13 1 0 0.094393 -1.093660 1.726550 14 1 0 -1.634150 -1.146140 2.232633 15 8 0 1.900052 -2.204170 0.110979 16 6 0 1.436440 -1.130005 -0.236069 17 8 0 2.081045 0.017429 0.267941 18 6 0 0.298454 -0.709379 -1.099013 19 6 0 1.414595 1.149471 -0.244096 20 6 0 0.287566 0.700719 -1.104749 21 1 0 -0.052601 -1.354081 -1.906260 22 8 0 1.859886 2.233759 0.095987 23 1 0 -0.081387 1.339282 -1.910949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193404 0.8816943 0.6761330 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5910397952 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503213881654E-01 A.U. after 14 cycles Convg = 0.4304D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148777 -0.000157436 -0.000184594 2 1 0.000053015 0.000068176 -0.000041228 3 6 -0.000256639 0.000062223 0.000114886 4 1 0.000018336 -0.000052456 -0.000013059 5 6 -0.000292574 0.000059545 0.000029788 6 1 -0.000014693 -0.000007983 -0.000017567 7 6 -0.000133377 0.000516792 -0.000179755 8 1 0.000017049 -0.000149182 0.000038867 9 6 -0.000005859 0.000366149 -0.000008208 10 6 0.000961512 0.000047076 0.000417009 11 1 0.000097054 0.000004081 0.000049387 12 1 0.000146577 -0.001033963 -0.000134649 13 1 -0.000419236 0.000494599 -0.000396337 14 1 -0.000140038 -0.000029958 0.000021776 15 8 -0.000317335 -0.000472594 -0.000368798 16 6 0.000376092 -0.000113629 0.000133686 17 8 -0.000073905 0.000068856 -0.000118175 18 6 -0.000851435 -0.000384886 0.001376522 19 6 -0.000137399 0.000723159 -0.000098660 20 6 0.000224797 0.000502760 0.000459459 21 1 0.000697690 -0.000143115 -0.000858371 22 8 -0.000012234 -0.000170976 0.000033780 23 1 -0.000086176 -0.000197236 -0.000255758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376522 RMS 0.000369854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000883177 RMS 0.000189005 Search for a saddle point. Step number 22 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05306 0.00589 0.01140 0.01294 0.01469 Eigenvalues --- 0.01706 0.01983 0.02165 0.02675 0.02905 Eigenvalues --- 0.03006 0.03463 0.03929 0.04224 0.04841 Eigenvalues --- 0.05110 0.05885 0.06478 0.07348 0.08422 Eigenvalues --- 0.08875 0.09543 0.10127 0.10415 0.10490 Eigenvalues --- 0.10911 0.11294 0.11448 0.12259 0.13518 Eigenvalues --- 0.15441 0.16517 0.16576 0.18665 0.20876 Eigenvalues --- 0.21969 0.24251 0.25788 0.28283 0.30790 Eigenvalues --- 0.32548 0.33280 0.34845 0.35472 0.35638 Eigenvalues --- 0.36491 0.36677 0.37016 0.39244 0.40106 Eigenvalues --- 0.42537 0.45894 0.47171 0.48019 0.51155 Eigenvalues --- 0.68837 0.69726 0.72294 0.84296 0.93871 Eigenvalues --- 1.20569 1.22701 1.89117 Eigenvectors required to have negative eigenvalues: D44 D53 D48 D46 D52 1 -0.27436 0.26509 -0.24171 -0.24138 -0.23425 D16 D56 D19 D58 D21 1 0.22722 0.22092 -0.21942 0.21635 -0.21301 RFO step: Lambda0=9.804062631D-07 Lambda=-3.04059537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336251 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08268 -0.00005 0.00000 -0.00006 -0.00006 2.08262 R2 2.63482 -0.00031 0.00000 0.00060 0.00060 2.63542 R3 2.81455 -0.00015 0.00000 0.00056 0.00056 2.81512 R4 4.57534 -0.00018 0.00000 0.00336 0.00337 4.57871 R5 2.07758 0.00001 0.00000 0.00003 0.00003 2.07761 R6 2.63965 -0.00005 0.00000 -0.00051 -0.00051 2.63914 R7 2.07772 0.00000 0.00000 0.00012 0.00012 2.07784 R8 2.63586 -0.00025 0.00000 -0.00033 -0.00033 2.63552 R9 2.08342 -0.00002 0.00000 -0.00033 -0.00033 2.08308 R10 2.81693 -0.00013 0.00000 -0.00101 -0.00101 2.81591 R11 4.58045 0.00046 0.00000 -0.00094 -0.00094 4.57951 R12 2.87659 -0.00015 0.00000 -0.00017 -0.00017 2.87643 R13 2.12895 0.00001 0.00000 -0.00009 -0.00009 2.12886 R14 2.12270 0.00021 0.00000 0.00124 0.00124 2.12395 R15 2.12330 0.00044 0.00000 0.00091 0.00091 2.12421 R16 2.12767 -0.00001 0.00000 0.00031 0.00031 2.12798 R17 4.66698 -0.00056 0.00000 0.00690 0.00690 4.67387 R18 4.49353 0.00040 0.00000 0.00936 0.00936 4.50289 R19 2.30609 0.00053 0.00000 0.00020 0.00020 2.30630 R20 2.66321 -0.00004 0.00000 -0.00023 -0.00024 2.66297 R21 2.81348 0.00001 0.00000 -0.00083 -0.00083 2.81264 R22 2.66435 0.00009 0.00000 0.00010 0.00010 2.66445 R23 2.66480 0.00004 0.00000 0.00024 0.00025 2.66505 R24 2.06191 0.00088 0.00000 0.00341 0.00341 2.06531 R25 2.81074 -0.00001 0.00000 0.00064 0.00064 2.81138 R26 2.30641 0.00006 0.00000 0.00004 0.00004 2.30645 R27 2.06478 -0.00009 0.00000 -0.00086 -0.00086 2.06392 A1 2.10493 -0.00001 0.00000 -0.00019 -0.00020 2.10473 A2 2.02385 0.00003 0.00000 -0.00012 -0.00013 2.02372 A3 2.08563 -0.00003 0.00000 -0.00288 -0.00289 2.08274 A4 2.10852 0.00002 0.00000 0.00022 0.00022 2.10874 A5 2.06073 -0.00001 0.00000 -0.00046 -0.00046 2.06027 A6 2.10179 -0.00002 0.00000 0.00012 0.00012 2.10191 A7 2.10127 -0.00002 0.00000 -0.00013 -0.00013 2.10115 A8 2.06168 0.00008 0.00000 0.00055 0.00055 2.06223 A9 2.10736 -0.00006 0.00000 -0.00064 -0.00064 2.10672 A10 2.10112 0.00004 0.00000 0.00079 0.00079 2.10191 A11 2.09277 -0.00016 0.00000 -0.00255 -0.00256 2.09021 A12 2.01898 0.00012 0.00000 0.00246 0.00246 2.02144 A13 1.98088 -0.00003 0.00000 -0.00107 -0.00108 1.97980 A14 1.87082 -0.00009 0.00000 -0.00103 -0.00103 1.86979 A15 1.92831 0.00000 0.00000 0.00019 0.00019 1.92850 A16 1.90375 0.00010 0.00000 0.00041 0.00041 1.90416 A17 1.92288 -0.00011 0.00000 0.00073 0.00073 1.92361 A18 1.85182 0.00015 0.00000 0.00087 0.00086 1.85269 A19 1.98059 0.00007 0.00000 0.00107 0.00107 1.98166 A20 1.92393 0.00000 0.00000 -0.00159 -0.00159 1.92234 A21 1.87337 -0.00003 0.00000 0.00095 0.00095 1.87431 A22 1.91797 0.00000 0.00000 0.00343 0.00344 1.92141 A23 1.90542 0.00009 0.00000 -0.00118 -0.00118 1.90424 A24 1.85794 -0.00015 0.00000 -0.00304 -0.00304 1.85490 A25 1.88960 0.00008 0.00000 -0.00191 -0.00191 1.88769 A26 1.56394 0.00014 0.00000 -0.00007 -0.00007 1.56387 A27 1.52130 0.00026 0.00000 0.00120 0.00120 1.52250 A28 1.61349 -0.00030 0.00000 -0.00067 -0.00067 1.61282 A29 2.02772 -0.00015 0.00000 -0.00056 -0.00056 2.02716 A30 2.35167 0.00034 0.00000 0.00160 0.00160 2.35327 A31 1.90379 -0.00020 0.00000 -0.00104 -0.00104 1.90275 A32 1.88350 0.00010 0.00000 0.00001 0.00000 1.88351 A33 1.86583 0.00024 0.00000 0.00229 0.00229 1.86812 A34 2.10344 -0.00028 0.00000 -0.00140 -0.00141 2.10202 A35 2.19611 0.00007 0.00000 0.00231 0.00229 2.19840 A36 1.90294 0.00004 0.00000 0.00111 0.00112 1.90406 A37 2.02601 -0.00005 0.00000 -0.00058 -0.00058 2.02543 A38 2.35423 0.00002 0.00000 -0.00053 -0.00054 2.35370 A39 1.86867 -0.00018 0.00000 -0.00240 -0.00240 1.86627 A40 2.20187 -0.00014 0.00000 -0.00508 -0.00509 2.19678 A41 2.10190 0.00020 0.00000 0.00216 0.00212 2.10402 D1 -0.03038 0.00001 0.00000 0.00429 0.00429 -0.02609 D2 2.94504 -0.00007 0.00000 0.00349 0.00349 2.94853 D3 2.70571 -0.00001 0.00000 -0.00472 -0.00472 2.70100 D4 -0.60205 -0.00009 0.00000 -0.00553 -0.00553 -0.60757 D5 -2.92436 0.00001 0.00000 -0.00128 -0.00128 -2.92563 D6 1.25571 -0.00004 0.00000 -0.00042 -0.00042 1.25529 D7 -0.75457 -0.00016 0.00000 -0.00097 -0.00097 -0.75554 D8 0.60447 0.00004 0.00000 0.00731 0.00731 0.61177 D9 -1.49865 -0.00001 0.00000 0.00816 0.00816 -1.49049 D10 2.77425 -0.00013 0.00000 0.00761 0.00761 2.78186 D11 -2.98302 0.00005 0.00000 0.00123 0.00123 -2.98179 D12 -0.01184 0.00000 0.00000 -0.00028 -0.00027 -0.01212 D13 -0.00693 -0.00002 0.00000 0.00043 0.00044 -0.00649 D14 2.96425 -0.00007 0.00000 -0.00107 -0.00107 2.96318 D15 -2.95394 0.00007 0.00000 0.00618 0.00618 -2.94776 D16 0.59854 0.00005 0.00000 0.00370 0.00370 0.60224 D17 0.01662 0.00002 0.00000 0.00472 0.00472 0.02134 D18 -2.71408 0.00001 0.00000 0.00224 0.00224 -2.71185 D19 -0.54450 -0.00008 0.00000 -0.00136 -0.00136 -0.54586 D20 -2.70421 -0.00014 0.00000 -0.00544 -0.00544 -2.70965 D21 1.56229 0.00006 0.00000 -0.00153 -0.00153 1.56076 D22 2.98940 -0.00008 0.00000 -0.00342 -0.00342 2.98598 D23 0.82969 -0.00014 0.00000 -0.00750 -0.00750 0.82220 D24 -1.18699 0.00005 0.00000 -0.00359 -0.00359 -1.19058 D25 -0.04096 0.00006 0.00000 -0.00370 -0.00370 -0.04466 D26 2.12200 0.00012 0.00000 -0.00237 -0.00237 2.11963 D27 -2.12958 -0.00001 0.00000 -0.00477 -0.00477 -2.13435 D28 2.04345 0.00000 0.00000 -0.00541 -0.00541 2.03804 D29 -2.07678 0.00006 0.00000 -0.00408 -0.00408 -2.08085 D30 -0.04517 -0.00007 0.00000 -0.00647 -0.00647 -0.05164 D31 -2.21369 0.00018 0.00000 -0.00371 -0.00372 -2.21740 D32 -0.05073 0.00023 0.00000 -0.00238 -0.00238 -0.05311 D33 1.98088 0.00011 0.00000 -0.00478 -0.00478 1.97610 D34 0.70508 0.00043 0.00000 0.00730 0.00730 0.71238 D35 -1.49051 0.00034 0.00000 0.00461 0.00460 -1.48590 D36 2.73145 0.00032 0.00000 0.00592 0.00592 2.73737 D37 -2.38625 0.00006 0.00000 -0.00589 -0.00589 -2.39214 D38 1.86822 0.00023 0.00000 -0.00530 -0.00530 1.86293 D39 -0.03407 0.00041 0.00000 -0.00431 -0.00431 -0.03838 D40 -1.60860 0.00013 0.00000 -0.00200 -0.00200 -1.61060 D41 3.13580 -0.00016 0.00000 -0.00255 -0.00255 3.13325 D42 -0.00971 -0.00009 0.00000 -0.00225 -0.00225 -0.01196 D43 1.54077 0.00024 0.00000 0.00181 0.00181 1.54258 D44 -2.07580 0.00034 0.00000 0.00853 0.00853 -2.06727 D45 -3.13893 0.00015 0.00000 0.00116 0.00116 -3.13777 D46 -0.47232 0.00026 0.00000 0.00788 0.00788 -0.46444 D47 0.00761 0.00007 0.00000 0.00080 0.00080 0.00840 D48 2.67422 0.00017 0.00000 0.00752 0.00752 2.68174 D49 0.00814 0.00008 0.00000 0.00283 0.00284 0.01098 D50 -3.13494 0.00021 0.00000 0.00410 0.00411 -3.13083 D51 -0.00250 -0.00002 0.00000 0.00091 0.00091 -0.00159 D52 2.64534 -0.00021 0.00000 -0.00924 -0.00921 2.63613 D53 -2.63669 -0.00001 0.00000 -0.00497 -0.00499 -2.64168 D54 0.01115 -0.00021 0.00000 -0.01512 -0.01511 -0.00396 D55 -0.00337 -0.00004 0.00000 -0.00234 -0.00234 -0.00571 D56 -2.68515 0.00025 0.00000 0.00947 0.00948 -2.67567 D57 3.14011 -0.00020 0.00000 -0.00395 -0.00395 3.13616 D58 0.45833 0.00009 0.00000 0.00785 0.00787 0.46620 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.013784 0.001800 NO RMS Displacement 0.003367 0.001200 NO Predicted change in Energy=-1.475466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089756 -0.106471 0.004197 2 1 0 -0.055919 -0.306535 1.087430 3 6 0 1.084481 0.124120 -0.711984 4 1 0 2.060292 0.134611 -0.205606 5 6 0 1.011056 0.137845 -2.106559 6 1 0 1.928756 0.165439 -2.711589 7 6 0 -0.228250 -0.094240 -2.702656 8 1 0 -0.301033 -0.273273 -3.787903 9 6 0 -1.380443 0.419792 -0.521511 10 6 0 -1.470549 0.394690 -2.040773 11 1 0 -1.475102 1.483952 -0.164145 12 1 0 -2.245685 -0.139152 -0.071859 13 1 0 -2.351175 -0.224057 -2.365140 14 1 0 -1.663142 1.438849 -2.415862 15 8 0 -2.264525 -2.639499 -3.498793 16 6 0 -1.667444 -2.505358 -2.442871 17 8 0 -2.425736 -2.701489 -1.271410 18 6 0 -0.269020 -2.164458 -2.064065 19 6 0 -1.570959 -2.516808 -0.165404 20 6 0 -0.208891 -2.172879 -0.655089 21 1 0 0.558214 -2.386092 -2.743058 22 8 0 -2.078344 -2.664912 0.934733 23 1 0 0.672514 -2.405663 -0.053602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102073 0.000000 3 C 1.394604 2.173446 0.000000 4 H 2.173671 2.518908 1.099426 0.000000 5 C 2.393066 3.396685 1.396573 2.171297 0.000000 6 H 3.394675 4.312104 2.170928 2.509622 1.099544 7 C 2.710421 3.799937 2.394518 3.394858 1.394659 8 H 3.801642 4.881604 3.396887 4.309881 2.171983 9 C 1.489696 2.206945 2.489890 3.466956 2.882904 10 C 2.517867 3.504076 2.892588 3.987771 2.495728 11 H 2.115884 2.605065 2.949701 3.784370 3.430154 12 H 2.157518 2.483354 3.401335 4.316744 3.850077 13 H 3.277438 4.146715 3.828561 4.924761 3.391523 14 H 3.274178 4.231145 3.490149 4.522193 2.989919 15 O 4.839090 5.599474 5.159432 6.102853 4.514575 16 C 3.772519 4.460365 4.181293 5.086335 3.778093 17 O 3.717270 4.112902 4.540776 5.413303 4.535507 18 C 2.923210 3.664589 2.982897 3.763680 2.634577 19 C 2.834158 2.958082 3.784787 4.496401 4.181155 20 C 2.172302 2.557932 2.636713 3.267375 2.989060 21 H 3.628215 4.401630 3.271602 3.879284 2.642055 22 O 3.371351 3.110541 4.527013 5.125038 5.162296 23 H 2.422949 2.497780 2.646315 2.898624 3.286133 6 7 8 9 10 6 H 0.000000 7 C 2.172599 0.000000 8 H 2.514533 1.102321 0.000000 9 C 3.976423 2.519757 3.509243 0.000000 10 C 3.472439 1.490118 2.205994 1.522139 0.000000 11 H 4.451315 3.238730 4.194986 1.126546 2.169849 12 H 4.948425 3.315593 4.196266 1.123944 2.182302 13 H 4.311559 2.153504 2.495948 2.180787 1.124083 14 H 3.822403 2.119323 2.582480 2.169553 1.126078 15 O 5.105974 3.355383 3.088351 4.359481 3.458688 16 C 4.487540 2.819975 2.942515 3.511481 2.934404 17 O 5.408789 3.697994 4.091862 3.376000 3.330259 18 C 3.267710 2.166856 2.559145 3.208283 2.827270 19 C 5.091710 3.756242 4.446196 2.964241 3.464666 20 C 3.777097 2.917815 3.664903 2.848214 3.178728 21 H 2.896496 2.423374 2.508786 4.070215 3.513095 22 O 6.112562 4.823050 5.584091 3.481826 4.310942 23 H 3.905586 3.629261 4.409068 3.523743 4.047659 11 12 13 14 15 11 H 0.000000 12 H 1.799106 0.000000 13 H 2.920475 2.297275 0.000000 14 H 2.260005 2.885099 1.800338 0.000000 15 O 5.361522 4.242165 2.669652 4.262315 0.000000 16 C 4.598280 3.399263 2.382827 3.944302 1.220440 17 O 4.432567 2.834944 2.709146 4.362765 2.234070 18 C 4.286633 3.460918 2.862022 3.879583 2.503228 19 C 4.001908 2.473308 3.271740 4.551953 3.406988 20 C 3.900863 2.936790 3.363266 4.273143 3.539776 21 H 5.075668 4.477264 3.644415 4.435274 2.933122 22 O 4.334109 2.724095 4.113560 5.314107 4.437507 23 H 4.444499 3.695036 4.386947 5.080928 4.533235 16 17 18 19 20 16 C 0.000000 17 O 1.409182 0.000000 18 C 1.488387 2.359688 0.000000 19 C 2.279538 1.409964 2.328971 0.000000 20 C 2.331111 2.360864 1.410283 1.487719 0.000000 21 H 2.248975 3.342032 1.092918 3.345857 2.234619 22 O 3.406245 2.233626 3.537923 1.220523 2.502896 23 H 3.345735 3.342113 2.233075 2.249006 1.092177 21 22 23 21 H 0.000000 22 O 4.533798 0.000000 23 H 2.691954 2.934492 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385346 1.347757 0.121049 2 1 0 -1.233652 2.433304 0.006412 3 6 0 -2.311752 0.672770 -0.673359 4 1 0 -2.923192 1.214275 -1.409329 5 6 0 -2.298293 -0.723621 -0.655279 6 1 0 -2.904066 -1.295016 -1.373293 7 6 0 -1.350513 -1.362343 0.143983 8 1 0 -1.182380 -2.447824 0.051385 9 6 0 -0.995331 0.770503 1.437810 10 6 0 -0.943115 -0.750738 1.440292 11 1 0 -1.759844 1.114343 2.190405 12 1 0 -0.010717 1.193445 1.776787 13 1 0 0.085625 -1.101276 1.727312 14 1 0 -1.642168 -1.142221 2.231568 15 8 0 1.896180 -2.208675 0.107868 16 6 0 1.434186 -1.132966 -0.236929 17 8 0 2.080339 0.011827 0.270744 18 6 0 0.298532 -0.706584 -1.099357 19 6 0 1.418334 1.146512 -0.241346 20 6 0 0.289493 0.703665 -1.103269 21 1 0 -0.057490 -1.352887 -1.905589 22 8 0 1.868786 2.228738 0.098594 23 1 0 -0.071721 1.339013 -1.914877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197624 0.8809888 0.6756730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5428337588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503321125141E-01 A.U. after 14 cycles Convg = 0.3165D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204715 -0.000321783 0.000170679 2 1 0.000050454 0.000047587 0.000028985 3 6 0.000220541 0.000026264 -0.000289100 4 1 0.000001070 -0.000011959 -0.000010926 5 6 0.000437291 -0.000287193 0.000130755 6 1 0.000015953 0.000018053 0.000010722 7 6 -0.000267878 0.000124713 0.000245354 8 1 -0.000054935 -0.000078445 0.000019594 9 6 -0.000288426 -0.000164545 0.000083386 10 6 -0.000001868 0.000153760 -0.000049007 11 1 -0.000026380 -0.000012702 0.000008462 12 1 0.000488769 -0.000813332 -0.000386440 13 1 -0.000251709 0.000439306 0.000062764 14 1 0.000009906 -0.000003674 -0.000006954 15 8 -0.000115953 -0.000377487 -0.000272582 16 6 0.000429864 0.000035355 0.000244629 17 8 -0.000013829 0.000018752 0.000233563 18 6 0.000293245 0.000267363 -0.000753973 19 6 -0.000400055 0.000536748 0.000315900 20 6 -0.000255236 0.000633886 -0.000270726 21 1 -0.000176605 -0.000096105 0.000154700 22 8 0.000025464 -0.000062900 0.000023439 23 1 0.000085031 -0.000071661 0.000306776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813332 RMS 0.000262035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000705337 RMS 0.000166900 Search for a saddle point. Step number 23 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05545 0.00707 0.01122 0.01286 0.01475 Eigenvalues --- 0.01660 0.01988 0.02136 0.02703 0.02904 Eigenvalues --- 0.02998 0.03464 0.03880 0.04213 0.04816 Eigenvalues --- 0.05068 0.05829 0.06419 0.07349 0.08383 Eigenvalues --- 0.08914 0.09601 0.10205 0.10396 0.10494 Eigenvalues --- 0.10905 0.11293 0.11448 0.12329 0.13409 Eigenvalues --- 0.15272 0.16440 0.16563 0.18655 0.20952 Eigenvalues --- 0.22029 0.24433 0.25759 0.28232 0.30792 Eigenvalues --- 0.32553 0.33280 0.34846 0.35429 0.35634 Eigenvalues --- 0.36513 0.36676 0.37013 0.39299 0.40133 Eigenvalues --- 0.42477 0.45885 0.47110 0.48027 0.51152 Eigenvalues --- 0.68843 0.69742 0.72267 0.84302 0.93927 Eigenvalues --- 1.20496 1.22672 1.89140 Eigenvectors required to have negative eigenvalues: D52 D53 D44 D56 D58 1 -0.25918 0.24534 -0.24484 0.24191 0.23318 D16 D48 D19 D21 D46 1 0.22703 -0.21617 -0.21301 -0.21062 -0.20187 RFO step: Lambda0=2.641311104D-06 Lambda=-1.54542125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168568 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08262 0.00002 0.00000 0.00007 0.00007 2.08269 R2 2.63542 0.00033 0.00000 -0.00007 -0.00007 2.63535 R3 2.81512 -0.00004 0.00000 0.00009 0.00010 2.81521 R4 4.57871 -0.00045 0.00000 -0.00141 -0.00141 4.57730 R5 2.07761 0.00000 0.00000 -0.00005 -0.00005 2.07757 R6 2.63914 -0.00012 0.00000 0.00040 0.00040 2.63954 R7 2.07784 0.00001 0.00000 -0.00007 -0.00007 2.07777 R8 2.63552 0.00032 0.00000 -0.00023 -0.00023 2.63529 R9 2.08308 0.00000 0.00000 0.00009 0.00009 2.08317 R10 2.81591 -0.00009 0.00000 -0.00007 -0.00007 2.81584 R11 4.57951 -0.00011 0.00000 0.00184 0.00184 4.58136 R12 2.87643 -0.00025 0.00000 -0.00001 -0.00001 2.87641 R13 2.12886 -0.00001 0.00000 -0.00001 -0.00001 2.12885 R14 2.12395 -0.00030 0.00000 -0.00072 -0.00072 2.12323 R15 2.12421 -0.00005 0.00000 -0.00029 -0.00029 2.12392 R16 2.12798 0.00000 0.00000 0.00001 0.00001 2.12799 R17 4.67387 -0.00071 0.00000 -0.00298 -0.00298 4.67089 R18 4.50289 0.00039 0.00000 0.00282 0.00282 4.50571 R19 2.30630 0.00033 0.00000 -0.00010 -0.00010 2.30620 R20 2.66297 0.00030 0.00000 0.00042 0.00042 2.66339 R21 2.81264 -0.00004 0.00000 -0.00025 -0.00025 2.81239 R22 2.66445 -0.00002 0.00000 -0.00030 -0.00030 2.66414 R23 2.66505 0.00028 0.00000 -0.00020 -0.00020 2.66485 R24 2.06531 -0.00016 0.00000 -0.00134 -0.00134 2.06398 R25 2.81138 0.00021 0.00000 0.00045 0.00045 2.81183 R26 2.30645 0.00002 0.00000 -0.00003 -0.00003 2.30643 R27 2.06392 0.00045 0.00000 0.00091 0.00091 2.06483 A1 2.10473 -0.00005 0.00000 -0.00043 -0.00043 2.10430 A2 2.02372 0.00000 0.00000 -0.00024 -0.00024 2.02348 A3 2.08274 0.00008 0.00000 0.00107 0.00107 2.08381 A4 2.10874 0.00004 0.00000 0.00002 0.00002 2.10875 A5 2.06027 -0.00008 0.00000 -0.00002 -0.00002 2.06025 A6 2.10191 0.00003 0.00000 -0.00011 -0.00011 2.10181 A7 2.10115 0.00006 0.00000 0.00010 0.00010 2.10125 A8 2.06223 -0.00016 0.00000 -0.00038 -0.00038 2.06184 A9 2.10672 0.00011 0.00000 0.00051 0.00051 2.10723 A10 2.10191 -0.00004 0.00000 0.00018 0.00018 2.10208 A11 2.09021 0.00024 0.00000 0.00231 0.00231 2.09253 A12 2.02144 -0.00015 0.00000 -0.00091 -0.00092 2.02052 A13 1.97980 0.00009 0.00000 0.00034 0.00034 1.98014 A14 1.86979 -0.00002 0.00000 -0.00007 -0.00007 1.86972 A15 1.92850 0.00000 0.00000 -0.00066 -0.00066 1.92783 A16 1.90416 -0.00002 0.00000 -0.00015 -0.00015 1.90401 A17 1.92361 -0.00017 0.00000 0.00005 0.00005 1.92366 A18 1.85269 0.00012 0.00000 0.00051 0.00051 1.85320 A19 1.98166 -0.00012 0.00000 -0.00060 -0.00060 1.98106 A20 1.92234 0.00018 0.00000 -0.00029 -0.00029 1.92204 A21 1.87431 0.00008 0.00000 0.00009 0.00009 1.87440 A22 1.92141 -0.00027 0.00000 0.00067 0.00067 1.92207 A23 1.90424 0.00009 0.00000 0.00002 0.00002 1.90426 A24 1.85490 0.00006 0.00000 0.00016 0.00016 1.85506 A25 1.88769 -0.00035 0.00000 0.00065 0.00065 1.88833 A26 1.56387 0.00012 0.00000 0.00208 0.00208 1.56595 A27 1.52250 -0.00010 0.00000 0.00121 0.00121 1.52371 A28 1.61282 0.00014 0.00000 -0.00111 -0.00111 1.61171 A29 2.02716 0.00001 0.00000 -0.00040 -0.00040 2.02676 A30 2.35327 -0.00013 0.00000 -0.00030 -0.00030 2.35297 A31 1.90275 0.00012 0.00000 0.00070 0.00070 1.90345 A32 1.88351 0.00004 0.00000 -0.00010 -0.00010 1.88341 A33 1.86812 -0.00020 0.00000 -0.00099 -0.00099 1.86713 A34 2.10202 0.00001 0.00000 0.00111 0.00111 2.10313 A35 2.19840 0.00008 0.00000 -0.00054 -0.00054 2.19786 A36 1.90406 -0.00015 0.00000 -0.00065 -0.00065 1.90341 A37 2.02543 0.00010 0.00000 0.00068 0.00068 2.02611 A38 2.35370 0.00005 0.00000 -0.00003 -0.00003 2.35367 A39 1.86627 0.00019 0.00000 0.00102 0.00102 1.86729 A40 2.19678 0.00001 0.00000 0.00150 0.00150 2.19828 A41 2.10402 -0.00030 0.00000 -0.00202 -0.00202 2.10200 D1 -0.02609 0.00000 0.00000 0.00028 0.00028 -0.02581 D2 2.94853 -0.00005 0.00000 -0.00048 -0.00048 2.94805 D3 2.70100 0.00009 0.00000 0.00134 0.00134 2.70234 D4 -0.60757 0.00003 0.00000 0.00059 0.00059 -0.60698 D5 -2.92563 0.00000 0.00000 -0.00112 -0.00112 -2.92675 D6 1.25529 -0.00001 0.00000 -0.00109 -0.00109 1.25420 D7 -0.75554 -0.00015 0.00000 -0.00131 -0.00131 -0.75686 D8 0.61177 -0.00007 0.00000 -0.00207 -0.00207 0.60970 D9 -1.49049 -0.00009 0.00000 -0.00204 -0.00204 -1.49254 D10 2.78186 -0.00022 0.00000 -0.00227 -0.00227 2.77960 D11 -2.98179 0.00005 0.00000 0.00118 0.00118 -2.98060 D12 -0.01212 0.00011 0.00000 0.00277 0.00277 -0.00935 D13 -0.00649 0.00000 0.00000 0.00045 0.00045 -0.00604 D14 2.96318 0.00006 0.00000 0.00203 0.00203 2.96521 D15 -2.94776 0.00003 0.00000 0.00015 0.00015 -2.94761 D16 0.60224 -0.00007 0.00000 -0.00406 -0.00406 0.59818 D17 0.02134 0.00008 0.00000 0.00170 0.00170 0.02304 D18 -2.71185 -0.00001 0.00000 -0.00251 -0.00251 -2.71436 D19 -0.54586 -0.00005 0.00000 0.00223 0.00223 -0.54363 D20 -2.70965 0.00025 0.00000 0.00203 0.00203 -2.70762 D21 1.56076 0.00005 0.00000 0.00194 0.00194 1.56270 D22 2.98598 -0.00016 0.00000 -0.00199 -0.00199 2.98399 D23 0.82220 0.00014 0.00000 -0.00220 -0.00220 0.82000 D24 -1.19058 -0.00006 0.00000 -0.00228 -0.00228 -1.19286 D25 -0.04466 0.00007 0.00000 0.00047 0.00047 -0.04419 D26 2.11963 0.00001 0.00000 0.00016 0.00016 2.11979 D27 -2.13435 -0.00002 0.00000 0.00074 0.00074 -2.13361 D28 2.03804 0.00009 0.00000 0.00050 0.00050 2.03853 D29 -2.08085 0.00003 0.00000 0.00018 0.00018 -2.08067 D30 -0.05164 0.00000 0.00000 0.00076 0.00076 -0.05088 D31 -2.21740 0.00013 0.00000 0.00106 0.00106 -2.21635 D32 -0.05311 0.00007 0.00000 0.00074 0.00074 -0.05237 D33 1.97610 0.00004 0.00000 0.00132 0.00132 1.97742 D34 0.71238 -0.00022 0.00000 0.00237 0.00237 0.71475 D35 -1.48590 0.00000 0.00000 0.00288 0.00288 -1.48302 D36 2.73737 -0.00001 0.00000 0.00242 0.00242 2.73979 D37 -2.39214 -0.00024 0.00000 -0.00331 -0.00331 -2.39545 D38 1.86293 -0.00024 0.00000 -0.00275 -0.00276 1.86017 D39 -0.03838 -0.00035 0.00000 -0.00353 -0.00353 -0.04191 D40 -1.61060 -0.00011 0.00000 -0.00029 -0.00029 -1.61088 D41 3.13325 -0.00019 0.00000 -0.00323 -0.00323 3.13002 D42 -0.01196 0.00000 0.00000 -0.00107 -0.00107 -0.01304 D43 1.54258 -0.00005 0.00000 0.00184 0.00184 1.54442 D44 -2.06727 -0.00023 0.00000 0.00082 0.00082 -2.06645 D45 -3.13777 0.00025 0.00000 0.00365 0.00365 -3.13412 D46 -0.46444 0.00007 0.00000 0.00263 0.00263 -0.46181 D47 0.00840 0.00001 0.00000 0.00092 0.00092 0.00933 D48 2.68174 -0.00017 0.00000 -0.00010 -0.00010 2.68164 D49 0.01098 -0.00002 0.00000 0.00081 0.00081 0.01179 D50 -3.13083 0.00008 0.00000 0.00166 0.00166 -3.12917 D51 -0.00159 -0.00002 0.00000 -0.00040 -0.00040 -0.00200 D52 2.63613 -0.00030 0.00000 -0.00006 -0.00005 2.63608 D53 -2.64168 0.00021 0.00000 0.00013 0.00013 -2.64155 D54 -0.00396 -0.00008 0.00000 0.00048 0.00048 -0.00348 D55 -0.00571 0.00002 0.00000 -0.00024 -0.00024 -0.00595 D56 -2.67567 0.00019 0.00000 -0.00172 -0.00172 -2.67739 D57 3.13616 -0.00011 0.00000 -0.00131 -0.00131 3.13484 D58 0.46620 0.00006 0.00000 -0.00279 -0.00279 0.46341 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.007745 0.001800 NO RMS Displacement 0.001685 0.001200 NO Predicted change in Energy=-6.406198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090261 -0.105962 0.003940 2 1 0 -0.056803 -0.305963 1.087235 3 6 0 1.084598 0.123453 -0.711521 4 1 0 2.060123 0.132786 -0.204621 5 6 0 1.012098 0.136586 -2.106360 6 1 0 1.930152 0.162119 -2.710882 7 6 0 -0.227741 -0.091580 -2.702576 8 1 0 -0.301040 -0.271268 -3.787726 9 6 0 -1.381128 0.419729 -0.522041 10 6 0 -1.470774 0.396260 -2.041350 11 1 0 -1.476831 1.483450 -0.163666 12 1 0 -2.245383 -0.140771 -0.073380 13 1 0 -2.350591 -0.222510 -2.367336 14 1 0 -1.663367 1.440799 -2.415390 15 8 0 -2.265315 -2.643598 -3.497466 16 6 0 -1.668025 -2.505816 -2.442193 17 8 0 -2.425784 -2.701500 -1.270045 18 6 0 -0.269518 -2.163673 -2.065344 19 6 0 -1.570291 -2.516763 -0.164809 20 6 0 -0.208844 -2.172203 -0.656498 21 1 0 0.557346 -2.384921 -2.743774 22 8 0 -2.075783 -2.666040 0.936026 23 1 0 0.672500 -2.404206 -0.053742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102110 0.000000 3 C 1.394565 2.173181 0.000000 4 H 2.173626 2.518484 1.099401 0.000000 5 C 2.393197 3.396682 1.396784 2.171401 0.000000 6 H 3.394730 4.311934 2.171152 2.509800 1.099509 7 C 2.710043 3.799716 2.394321 3.394767 1.394538 8 H 3.801117 4.881199 3.396886 4.310103 2.172019 9 C 1.489746 2.206861 2.490680 3.467751 2.884054 10 C 2.518184 3.504350 2.893578 3.988762 2.497260 11 H 2.115868 2.604464 2.951382 3.786292 3.432619 12 H 2.156790 2.482781 3.400855 4.316183 3.849821 13 H 3.278052 4.147589 3.829091 4.925238 3.391864 14 H 3.274185 4.230910 3.491401 4.523579 2.992421 15 O 4.840486 5.600139 5.161394 6.104142 4.517305 16 C 3.772559 4.460073 4.181532 5.086062 3.778642 17 O 3.716789 4.111866 4.540385 5.412177 4.535768 18 C 2.923738 3.665391 2.982854 3.763408 2.633518 19 C 2.833888 2.957346 3.783922 4.494618 4.180743 20 C 2.172462 2.558627 2.635538 3.265789 2.987191 21 H 3.628082 4.401804 3.271084 3.878722 2.640283 22 O 3.371213 3.109519 4.525891 5.122520 5.161960 23 H 2.422201 2.497266 2.644155 2.895615 3.283929 6 7 8 9 10 6 H 0.000000 7 C 2.172771 0.000000 8 H 2.515081 1.102367 0.000000 9 C 3.977682 2.519220 3.508385 0.000000 10 C 3.474102 1.490079 2.205380 1.522132 0.000000 11 H 4.454408 3.238365 4.194679 1.126541 2.169727 12 H 4.948055 3.314508 4.194504 1.123563 2.182046 13 H 4.311696 2.153142 2.494102 2.181157 1.123931 14 H 3.825665 2.119359 2.582715 2.169565 1.126082 15 O 5.108102 3.361005 3.093635 4.361068 3.462991 16 C 4.487421 2.823252 2.944879 3.511140 2.936260 17 O 5.408373 3.700705 4.093811 3.375335 3.332127 18 C 3.265666 2.168266 2.559060 3.208025 2.827869 19 C 5.090382 3.758219 4.447334 2.964183 3.466555 20 C 3.774236 2.918182 3.664239 2.847883 3.179195 21 H 2.893629 2.424350 2.508823 4.069378 3.513066 22 O 6.111131 4.825196 5.585560 3.482882 4.313754 23 H 3.902320 3.629737 4.409063 3.522967 4.048063 11 12 13 14 15 11 H 0.000000 12 H 1.799144 0.000000 13 H 2.920603 2.297821 0.000000 14 H 2.259839 2.885327 1.800329 0.000000 15 O 5.363624 4.241333 2.673225 4.267966 0.000000 16 C 4.598096 3.396771 2.384321 3.946709 1.220386 17 O 4.431523 2.832293 2.712028 4.364829 2.233945 18 C 4.286664 3.458915 2.861848 3.880408 2.502900 19 C 4.001305 2.471729 3.274690 4.553688 3.406722 20 C 3.900574 2.935002 3.363830 4.273538 3.538699 21 H 5.075345 4.474651 3.643326 4.435711 2.932982 22 O 4.334320 2.724820 4.118077 5.316784 4.437598 23 H 4.443600 3.692908 4.387664 5.081114 4.532913 16 17 18 19 20 16 C 0.000000 17 O 1.409405 0.000000 18 C 1.488253 2.360348 0.000000 19 C 2.279506 1.409802 2.329961 0.000000 20 C 2.330067 2.360385 1.410178 1.487957 0.000000 21 H 2.248964 3.342329 1.092210 3.345935 2.233611 22 O 3.406508 2.233944 3.538811 1.220509 2.503091 23 H 3.345605 3.341727 2.234233 2.248359 1.092660 21 22 23 21 H 0.000000 22 O 4.533577 0.000000 23 H 2.692564 2.932790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385387 1.347421 0.121753 2 1 0 -1.233329 2.433024 0.007777 3 6 0 -2.311030 0.673493 -0.674372 4 1 0 -2.921030 1.215772 -1.410930 5 6 0 -2.297870 -0.723129 -0.657728 6 1 0 -2.902040 -1.293736 -1.377662 7 6 0 -1.353197 -1.362335 0.144609 8 1 0 -1.184325 -2.447730 0.051807 9 6 0 -0.995395 0.769523 1.438296 10 6 0 -0.944926 -0.751769 1.441089 11 1 0 -1.759146 1.114246 2.191254 12 1 0 -0.010282 1.191325 1.775979 13 1 0 0.083147 -1.104089 1.727721 14 1 0 -1.644611 -1.142316 2.232276 15 8 0 1.899509 -2.207790 0.106362 16 6 0 1.434799 -1.132616 -0.236257 17 8 0 2.080224 0.012677 0.271832 18 6 0 0.298477 -0.707851 -1.098372 19 6 0 1.418049 1.146824 -0.240785 20 6 0 0.289352 0.702292 -1.102441 21 1 0 -0.057372 -1.353370 -1.904349 22 8 0 1.868240 2.229689 0.097408 23 1 0 -0.072023 1.339140 -1.913453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195918 0.8805517 0.6754739 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5116964119 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503414417840E-01 A.U. after 13 cycles Convg = 0.3618D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003441 -0.000053815 0.000122123 2 1 0.000031257 0.000047324 0.000018452 3 6 0.000028453 -0.000035676 -0.000192278 4 1 0.000009780 -0.000026318 -0.000001951 5 6 -0.000002942 -0.000002443 0.000103125 6 1 -0.000005255 -0.000001841 -0.000001275 7 6 -0.000107155 0.000010417 -0.000006683 8 1 0.000019621 -0.000008947 0.000005556 9 6 -0.000078431 -0.000087875 0.000030308 10 6 0.000362522 0.000217018 0.000047734 11 1 -0.000039568 -0.000014662 0.000023346 12 1 0.000262779 -0.000872773 -0.000296530 13 1 -0.000321460 0.000383571 0.000085138 14 1 0.000004442 -0.000009661 -0.000011152 15 8 -0.000205995 -0.000283683 -0.000370866 16 6 0.000304840 -0.000091396 0.000140960 17 8 0.000022096 0.000047926 0.000135472 18 6 -0.000120458 0.000026318 0.000219597 19 6 -0.000199911 0.000577273 0.000062996 20 6 -0.000006144 0.000333482 0.000123021 21 1 0.000110609 -0.000122741 -0.000223564 22 8 0.000006669 -0.000032914 -0.000019229 23 1 -0.000079190 0.000001416 0.000005698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872773 RMS 0.000190857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000653302 RMS 0.000109281 Search for a saddle point. Step number 24 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05445 0.00765 0.01024 0.01291 0.01449 Eigenvalues --- 0.01638 0.01995 0.02033 0.02699 0.02888 Eigenvalues --- 0.02972 0.03485 0.03715 0.04212 0.04693 Eigenvalues --- 0.04955 0.05726 0.06265 0.07355 0.08327 Eigenvalues --- 0.08754 0.09441 0.10061 0.10396 0.10502 Eigenvalues --- 0.10965 0.11288 0.11449 0.12215 0.12833 Eigenvalues --- 0.14566 0.16263 0.16566 0.18385 0.21079 Eigenvalues --- 0.21952 0.24635 0.25759 0.28225 0.30765 Eigenvalues --- 0.32561 0.33282 0.34860 0.35371 0.35632 Eigenvalues --- 0.36532 0.36678 0.37021 0.39358 0.40152 Eigenvalues --- 0.42346 0.45887 0.47046 0.47924 0.51143 Eigenvalues --- 0.68854 0.69739 0.72266 0.84027 0.93946 Eigenvalues --- 1.20186 1.22587 1.89023 Eigenvectors required to have negative eigenvalues: D52 D53 D44 D56 D58 1 -0.25642 0.24543 -0.23966 0.23625 0.22681 D16 D48 D21 D19 D46 1 0.22299 -0.21915 -0.21480 -0.21007 -0.20632 RFO step: Lambda0=7.148042463D-09 Lambda=-2.81534205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00472810 RMS(Int)= 0.00001763 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08269 0.00001 0.00000 0.00001 0.00001 2.08270 R2 2.63535 0.00007 0.00000 0.00040 0.00040 2.63574 R3 2.81521 -0.00007 0.00000 0.00018 0.00019 2.81540 R4 4.57730 -0.00027 0.00000 0.00338 0.00339 4.58068 R5 2.07757 0.00001 0.00000 0.00010 0.00010 2.07766 R6 2.63954 -0.00007 0.00000 -0.00070 -0.00070 2.63884 R7 2.07777 0.00000 0.00000 0.00003 0.00003 2.07780 R8 2.63529 0.00002 0.00000 -0.00013 -0.00013 2.63516 R9 2.08317 -0.00001 0.00000 -0.00009 -0.00009 2.08308 R10 2.81584 -0.00001 0.00000 0.00010 0.00010 2.81594 R11 4.58136 0.00013 0.00000 0.00159 0.00158 4.58294 R12 2.87641 -0.00020 0.00000 0.00007 0.00007 2.87648 R13 2.12885 0.00000 0.00000 -0.00027 -0.00027 2.12859 R14 2.12323 -0.00005 0.00000 -0.00001 -0.00001 2.12321 R15 2.12392 0.00013 0.00000 0.00008 0.00008 2.12400 R16 2.12799 -0.00001 0.00000 -0.00008 -0.00008 2.12790 R17 4.67089 -0.00065 0.00000 -0.01423 -0.01424 4.65665 R18 4.50571 0.00030 0.00000 0.01031 0.01031 4.51602 R19 2.30620 0.00045 0.00000 0.00013 0.00013 2.30632 R20 2.66339 0.00012 0.00000 -0.00031 -0.00032 2.66307 R21 2.81239 0.00001 0.00000 0.00047 0.00047 2.81286 R22 2.66414 -0.00001 0.00000 -0.00016 -0.00016 2.66398 R23 2.66485 0.00013 0.00000 0.00074 0.00074 2.66559 R24 2.06398 0.00019 0.00000 0.00054 0.00054 2.06452 R25 2.81183 0.00000 0.00000 0.00021 0.00021 2.81204 R26 2.30643 -0.00002 0.00000 -0.00003 -0.00003 2.30640 R27 2.06483 0.00006 0.00000 0.00012 0.00012 2.06495 A1 2.10430 0.00003 0.00000 -0.00077 -0.00077 2.10353 A2 2.02348 0.00003 0.00000 -0.00052 -0.00052 2.02296 A3 2.08381 -0.00004 0.00000 0.00044 0.00044 2.08424 A4 2.10875 0.00001 0.00000 -0.00044 -0.00044 2.10832 A5 2.06025 -0.00002 0.00000 0.00049 0.00049 2.06074 A6 2.10181 0.00000 0.00000 0.00008 0.00008 2.10189 A7 2.10125 -0.00001 0.00000 0.00005 0.00005 2.10130 A8 2.06184 0.00001 0.00000 0.00022 0.00022 2.06206 A9 2.10723 -0.00001 0.00000 -0.00019 -0.00019 2.10704 A10 2.10208 0.00001 0.00000 0.00066 0.00066 2.10275 A11 2.09253 -0.00005 0.00000 -0.00028 -0.00029 2.09224 A12 2.02052 0.00004 0.00000 0.00076 0.00075 2.02128 A13 1.98014 0.00008 0.00000 0.00012 0.00011 1.98025 A14 1.86972 -0.00006 0.00000 0.00118 0.00119 1.87090 A15 1.92783 0.00007 0.00000 -0.00254 -0.00254 1.92529 A16 1.90401 0.00000 0.00000 0.00038 0.00038 1.90440 A17 1.92366 -0.00019 0.00000 0.00046 0.00046 1.92412 A18 1.85320 0.00011 0.00000 0.00049 0.00049 1.85369 A19 1.98106 0.00000 0.00000 0.00036 0.00036 1.98142 A20 1.92204 0.00016 0.00000 -0.00483 -0.00483 1.91721 A21 1.87440 0.00000 0.00000 0.00040 0.00040 1.87480 A22 1.92207 -0.00024 0.00000 0.00361 0.00361 1.92568 A23 1.90426 0.00009 0.00000 -0.00113 -0.00114 1.90312 A24 1.85506 -0.00001 0.00000 0.00163 0.00163 1.85669 A25 1.88833 -0.00009 0.00000 0.00017 0.00014 1.88847 A26 1.56595 0.00010 0.00000 0.00446 0.00447 1.57042 A27 1.52371 0.00004 0.00000 0.00533 0.00533 1.52905 A28 1.61171 -0.00007 0.00000 -0.00422 -0.00424 1.60747 A29 2.02676 0.00001 0.00000 -0.00045 -0.00046 2.02630 A30 2.35297 0.00007 0.00000 0.00030 0.00029 2.35327 A31 1.90345 -0.00008 0.00000 0.00016 0.00016 1.90361 A32 1.88341 0.00007 0.00000 -0.00005 -0.00005 1.88336 A33 1.86713 0.00003 0.00000 -0.00019 -0.00019 1.86694 A34 2.10313 -0.00013 0.00000 -0.00175 -0.00175 2.10138 A35 2.19786 0.00008 0.00000 -0.00061 -0.00062 2.19724 A36 1.90341 -0.00002 0.00000 0.00033 0.00033 1.90373 A37 2.02611 0.00000 0.00000 -0.00015 -0.00015 2.02596 A38 2.35367 0.00002 0.00000 -0.00018 -0.00018 2.35349 A39 1.86729 -0.00001 0.00000 -0.00033 -0.00033 1.86695 A40 2.19828 -0.00001 0.00000 -0.00143 -0.00144 2.19684 A41 2.10200 -0.00005 0.00000 -0.00144 -0.00145 2.10055 D1 -0.02581 -0.00001 0.00000 0.00140 0.00140 -0.02441 D2 2.94805 -0.00005 0.00000 0.00231 0.00231 2.95036 D3 2.70234 0.00004 0.00000 -0.00106 -0.00106 2.70128 D4 -0.60698 0.00000 0.00000 -0.00016 -0.00016 -0.60714 D5 -2.92675 -0.00001 0.00000 -0.00791 -0.00791 -2.93466 D6 1.25420 -0.00001 0.00000 -0.00927 -0.00927 1.24493 D7 -0.75686 -0.00015 0.00000 -0.00920 -0.00920 -0.76605 D8 0.60970 -0.00006 0.00000 -0.00548 -0.00548 0.60422 D9 -1.49254 -0.00006 0.00000 -0.00684 -0.00684 -1.49938 D10 2.77960 -0.00019 0.00000 -0.00677 -0.00677 2.77282 D11 -2.98060 0.00003 0.00000 0.00328 0.00328 -2.97732 D12 -0.00935 0.00002 0.00000 0.00379 0.00379 -0.00556 D13 -0.00604 0.00000 0.00000 0.00413 0.00413 -0.00191 D14 2.96521 -0.00001 0.00000 0.00464 0.00464 2.96985 D15 -2.94761 0.00002 0.00000 0.00123 0.00123 -2.94638 D16 0.59818 0.00002 0.00000 -0.00216 -0.00216 0.59602 D17 0.02304 0.00001 0.00000 0.00176 0.00176 0.02480 D18 -2.71436 0.00002 0.00000 -0.00163 -0.00163 -2.71599 D19 -0.54363 -0.00010 0.00000 -0.00342 -0.00342 -0.54704 D20 -2.70762 0.00009 0.00000 -0.00470 -0.00470 -2.71232 D21 1.56270 0.00001 0.00000 -0.00434 -0.00434 1.55836 D22 2.98399 -0.00009 0.00000 -0.00665 -0.00665 2.97734 D23 0.82000 0.00010 0.00000 -0.00794 -0.00793 0.81206 D24 -1.19286 0.00002 0.00000 -0.00758 -0.00758 -1.20044 D25 -0.04419 0.00010 0.00000 0.00660 0.00660 -0.03759 D26 2.11979 0.00013 0.00000 0.00330 0.00329 2.12308 D27 -2.13361 0.00004 0.00000 0.00666 0.00666 -2.12695 D28 2.03853 0.00007 0.00000 0.00843 0.00843 2.04697 D29 -2.08067 0.00010 0.00000 0.00513 0.00513 -2.07554 D30 -0.05088 0.00001 0.00000 0.00849 0.00849 -0.04239 D31 -2.21635 0.00010 0.00000 0.00951 0.00951 -2.20684 D32 -0.05237 0.00013 0.00000 0.00621 0.00620 -0.04616 D33 1.97742 0.00004 0.00000 0.00957 0.00957 1.98699 D34 0.71475 0.00003 0.00000 0.01030 0.01030 0.72505 D35 -1.48302 0.00008 0.00000 0.01072 0.01073 -1.47230 D36 2.73979 0.00011 0.00000 0.00923 0.00923 2.74902 D37 -2.39545 -0.00005 0.00000 -0.01189 -0.01188 -2.40733 D38 1.86017 -0.00005 0.00000 -0.01104 -0.01106 1.84911 D39 -0.04191 0.00003 0.00000 -0.01150 -0.01150 -0.05341 D40 -1.61088 0.00002 0.00000 -0.00220 -0.00219 -1.61307 D41 3.13002 -0.00011 0.00000 -0.00982 -0.00982 3.12020 D42 -0.01304 -0.00003 0.00000 -0.00484 -0.00484 -0.01788 D43 1.54442 0.00004 0.00000 0.00724 0.00724 1.55166 D44 -2.06645 0.00002 0.00000 0.00233 0.00234 -2.06412 D45 -3.13412 0.00012 0.00000 0.00935 0.00935 -3.12478 D46 -0.46181 0.00010 0.00000 0.00444 0.00444 -0.45737 D47 0.00933 0.00003 0.00000 0.00305 0.00305 0.01238 D48 2.68164 0.00001 0.00000 -0.00186 -0.00185 2.67978 D49 0.01179 0.00003 0.00000 0.00477 0.00478 0.01657 D50 -3.12917 0.00007 0.00000 0.00730 0.00730 -3.12188 D51 -0.00200 -0.00001 0.00000 -0.00011 -0.00011 -0.00210 D52 2.63608 -0.00016 0.00000 -0.00690 -0.00689 2.62918 D53 -2.64155 0.00008 0.00000 0.00552 0.00553 -2.63602 D54 -0.00348 -0.00007 0.00000 -0.00126 -0.00126 -0.00474 D55 -0.00595 -0.00001 0.00000 -0.00286 -0.00287 -0.00882 D56 -2.67739 0.00012 0.00000 0.00350 0.00349 -2.67390 D57 3.13484 -0.00006 0.00000 -0.00606 -0.00606 3.12878 D58 0.46341 0.00006 0.00000 0.00030 0.00030 0.46370 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.018535 0.001800 NO RMS Displacement 0.004733 0.001200 NO Predicted change in Energy=-1.411503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090535 -0.105691 0.003072 2 1 0 -0.056682 -0.302626 1.086921 3 6 0 1.084598 0.124260 -0.712178 4 1 0 2.059649 0.135589 -0.204297 5 6 0 1.013363 0.136398 -2.106719 6 1 0 1.931981 0.159223 -2.710517 7 6 0 -0.226428 -0.088637 -2.704061 8 1 0 -0.299677 -0.270208 -3.788853 9 6 0 -1.382013 0.418415 -0.523267 10 6 0 -1.468786 0.401114 -2.042862 11 1 0 -1.483415 1.479830 -0.160100 12 1 0 -2.243589 -0.149007 -0.078184 13 1 0 -2.347293 -0.215293 -2.376902 14 1 0 -1.656792 1.448172 -2.412029 15 8 0 -2.267834 -2.653406 -3.493874 16 6 0 -1.670874 -2.506486 -2.439568 17 8 0 -2.427378 -2.700564 -1.266544 18 6 0 -0.272434 -2.160810 -2.064727 19 6 0 -1.569965 -2.517836 -0.162572 20 6 0 -0.209783 -2.169694 -0.655577 21 1 0 0.553418 -2.384673 -2.743991 22 8 0 -2.072477 -2.673875 0.938673 23 1 0 0.672286 -2.405785 -0.055363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102115 0.000000 3 C 1.394775 2.172904 0.000000 4 H 2.173593 2.517565 1.099453 0.000000 5 C 2.393412 3.396628 1.396412 2.171158 0.000000 6 H 3.394749 4.311453 2.170861 2.509582 1.099523 7 C 2.710596 3.800809 2.394099 3.394885 1.394468 8 H 3.801250 4.881933 3.396726 4.310468 2.172321 9 C 1.489844 2.206605 2.491262 3.467963 2.885253 10 C 2.518387 3.504972 2.892600 3.987565 2.497042 11 H 2.116746 2.601495 2.955850 3.789754 3.439192 12 H 2.155022 2.482666 3.399036 4.314481 3.847616 13 H 3.281653 4.153624 3.829422 4.925897 3.389792 14 H 3.271141 4.227091 3.486754 4.517619 2.990600 15 O 4.843564 5.603485 5.166436 6.109576 4.524761 16 C 3.771973 4.460800 4.182980 5.088594 3.781634 17 O 3.715660 4.112068 4.541027 5.413459 4.537946 18 C 2.921026 3.665008 2.982024 3.764738 2.632908 19 C 2.834536 2.959461 3.785425 4.496276 4.183091 20 C 2.169826 2.558453 2.634550 3.266237 2.986631 21 H 3.626953 4.402616 3.271874 3.882074 2.640732 22 O 3.376242 3.115803 4.530120 5.125810 5.166668 23 H 2.423993 2.501897 2.646231 2.899231 3.284371 6 7 8 9 10 6 H 0.000000 7 C 2.172603 0.000000 8 H 2.515455 1.102319 0.000000 9 C 3.979171 2.519592 3.508519 0.000000 10 C 3.474117 1.490133 2.205896 1.522169 0.000000 11 H 4.462461 3.242198 4.199014 1.126399 2.169939 12 H 4.945661 3.311769 4.190769 1.123556 2.182409 13 H 4.308566 2.149684 2.487841 2.183875 1.123972 14 H 3.824888 2.119671 2.586549 2.168715 1.126038 15 O 5.114976 3.371822 3.104881 4.364088 3.474767 16 C 4.489986 2.828846 2.949862 3.508660 2.941488 17 O 5.409940 3.705779 4.098266 3.372429 3.337960 18 C 3.264819 2.169047 2.558853 3.203072 2.827577 19 C 5.091394 3.763677 4.451446 2.964286 3.473614 20 C 3.772769 2.920164 3.665180 2.844281 3.180990 21 H 2.893607 2.425187 2.508081 4.066302 3.513047 22 O 6.113813 4.833308 5.591953 3.489450 4.325454 23 H 3.900762 3.632143 4.409575 3.523519 4.051299 11 12 13 14 15 11 H 0.000000 12 H 1.799356 0.000000 13 H 2.921290 2.302010 0.000000 14 H 2.258816 2.888277 1.801427 0.000000 15 O 5.367774 4.235509 2.682971 4.285639 0.000000 16 C 4.595849 3.385535 2.389777 3.954779 1.220454 17 O 4.426170 2.820713 2.723212 4.372408 2.233535 18 C 4.283496 3.446615 2.861386 3.880956 2.503345 19 C 3.998603 2.464192 3.287735 4.560352 3.406314 20 C 3.897006 2.924538 3.369212 4.274098 3.539136 21 H 5.075388 4.464076 3.640754 4.436883 2.931554 22 O 4.336768 2.727313 4.136809 5.328346 4.436897 23 H 4.444774 3.687261 4.393820 5.082466 4.530892 16 17 18 19 20 16 C 0.000000 17 O 1.409238 0.000000 18 C 1.488500 2.360555 0.000000 19 C 2.279259 1.409717 2.330075 0.000000 20 C 2.330416 2.360685 1.410570 1.488070 0.000000 21 H 2.248330 3.341824 1.092495 3.345177 2.233868 22 O 3.406144 2.233752 3.538898 1.220495 2.503090 23 H 3.344394 3.340924 2.233842 2.247607 1.092722 21 22 23 21 H 0.000000 22 O 4.532215 0.000000 23 H 2.691337 2.931501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382764 1.349178 0.122922 2 1 0 -1.230447 2.435091 0.012243 3 6 0 -2.309971 0.678960 -0.674883 4 1 0 -2.919132 1.224779 -1.409594 5 6 0 -2.300413 -0.717358 -0.661786 6 1 0 -2.903596 -1.284636 -1.385193 7 6 0 -1.360626 -1.361257 0.142412 8 1 0 -1.193003 -2.446574 0.047038 9 6 0 -0.993874 0.768068 1.438487 10 6 0 -0.953920 -0.753575 1.440798 11 1 0 -1.751993 1.118274 2.194388 12 1 0 -0.004340 1.183456 1.771134 13 1 0 0.070168 -1.116945 1.728060 14 1 0 -1.660087 -1.138407 2.228956 15 8 0 1.902376 -2.209965 0.101205 16 6 0 1.433801 -1.134179 -0.234399 17 8 0 2.079660 0.009654 0.275959 18 6 0 0.296627 -0.707330 -1.094786 19 6 0 1.421217 1.145042 -0.238480 20 6 0 0.290164 0.703219 -1.098633 21 1 0 -0.057463 -1.351655 -1.902878 22 8 0 1.877285 2.226857 0.095116 23 1 0 -0.066128 1.339651 -1.912298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201070 0.8789735 0.6744286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4159896513 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503585467105E-01 A.U. after 13 cycles Convg = 0.9548D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100935 -0.000289990 0.000029764 2 1 0.000021176 -0.000035776 0.000027672 3 6 0.000275189 0.000060491 -0.000181003 4 1 0.000003031 -0.000075265 -0.000013538 5 6 0.000277624 0.000124590 0.000116587 6 1 0.000009618 0.000055467 -0.000003577 7 6 -0.000259601 -0.000627275 0.000260776 8 1 0.000038661 0.000114266 -0.000002644 9 6 -0.000152987 -0.000400777 -0.000042739 10 6 0.000533461 0.000109061 -0.000240483 11 1 -0.000008594 0.000001773 -0.000001281 12 1 0.000057649 -0.000719000 -0.000366160 13 1 -0.000552558 0.000530982 0.000508912 14 1 -0.000076267 -0.000053852 -0.000109180 15 8 -0.000121467 0.000029167 -0.000290002 16 6 0.000474329 -0.000214539 -0.000002371 17 8 0.000025870 0.000016662 0.000234370 18 6 -0.000199964 0.000108597 -0.000202845 19 6 -0.000206836 0.000496987 0.000129119 20 6 0.000004997 0.000528446 0.000169282 21 1 0.000016267 -0.000009311 -0.000105250 22 8 -0.000018223 0.000101995 0.000029738 23 1 -0.000040438 0.000147302 0.000054853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719000 RMS 0.000244157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000744472 RMS 0.000187838 Search for a saddle point. Step number 25 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05512 0.00661 0.00895 0.01254 0.01394 Eigenvalues --- 0.01461 0.01977 0.01987 0.02656 0.02886 Eigenvalues --- 0.02950 0.03341 0.03663 0.04213 0.04638 Eigenvalues --- 0.04974 0.05639 0.06249 0.07353 0.08268 Eigenvalues --- 0.08695 0.09402 0.10015 0.10393 0.10508 Eigenvalues --- 0.10947 0.11288 0.11451 0.12088 0.12618 Eigenvalues --- 0.14440 0.16240 0.16574 0.18412 0.21106 Eigenvalues --- 0.21959 0.24672 0.25761 0.28166 0.30767 Eigenvalues --- 0.32561 0.33283 0.34847 0.35317 0.35628 Eigenvalues --- 0.36543 0.36678 0.37019 0.39379 0.40152 Eigenvalues --- 0.42275 0.45876 0.47050 0.47902 0.51136 Eigenvalues --- 0.68854 0.69724 0.72268 0.83926 0.93968 Eigenvalues --- 1.20021 1.22560 1.88891 Eigenvectors required to have negative eigenvalues: D52 D53 D56 D44 D48 1 -0.26652 0.26025 0.24067 -0.23972 -0.22901 D21 D58 D19 D16 D20 1 -0.22331 0.22191 -0.22074 0.21795 -0.20901 RFO step: Lambda0=3.308235824D-06 Lambda=-2.19310385D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326437 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08270 0.00003 0.00000 0.00009 0.00009 2.08278 R2 2.63574 0.00032 0.00000 -0.00052 -0.00052 2.63523 R3 2.81540 -0.00006 0.00000 -0.00009 -0.00009 2.81531 R4 4.58068 -0.00052 0.00000 0.00142 0.00142 4.58211 R5 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 R6 2.63884 -0.00006 0.00000 0.00043 0.00043 2.63927 R7 2.07780 0.00001 0.00000 -0.00002 -0.00002 2.07778 R8 2.63516 0.00029 0.00000 -0.00045 -0.00045 2.63471 R9 2.08308 -0.00002 0.00000 0.00004 0.00004 2.08312 R10 2.81594 -0.00007 0.00000 -0.00042 -0.00042 2.81552 R11 4.58294 -0.00018 0.00000 -0.00054 -0.00054 4.58240 R12 2.87648 -0.00047 0.00000 -0.00047 -0.00047 2.87601 R13 2.12859 0.00000 0.00000 -0.00017 -0.00017 2.12842 R14 2.12321 -0.00002 0.00000 0.00029 0.00029 2.12351 R15 2.12400 -0.00019 0.00000 0.00002 0.00002 2.12402 R16 2.12790 0.00000 0.00000 -0.00011 -0.00011 2.12780 R17 4.65665 -0.00074 0.00000 -0.02310 -0.02310 4.63355 R18 4.51602 0.00027 0.00000 -0.00316 -0.00316 4.51286 R19 2.30632 0.00031 0.00000 0.00004 0.00004 2.30636 R20 2.66307 0.00026 0.00000 0.00033 0.00033 2.66341 R21 2.81286 -0.00009 0.00000 -0.00060 -0.00060 2.81226 R22 2.66398 0.00013 0.00000 0.00015 0.00015 2.66413 R23 2.66559 0.00022 0.00000 -0.00040 -0.00040 2.66519 R24 2.06452 0.00016 0.00000 0.00077 0.00077 2.06528 R25 2.81204 0.00009 0.00000 0.00057 0.00057 2.81261 R26 2.30640 0.00002 0.00000 0.00003 0.00003 2.30643 R27 2.06495 0.00020 0.00000 0.00018 0.00018 2.06512 A1 2.10353 -0.00001 0.00000 -0.00092 -0.00092 2.10261 A2 2.02296 0.00002 0.00000 -0.00040 -0.00040 2.02257 A3 2.08424 0.00000 0.00000 0.00233 0.00232 2.08657 A4 2.10832 0.00005 0.00000 0.00001 0.00001 2.10833 A5 2.06074 -0.00009 0.00000 0.00027 0.00026 2.06100 A6 2.10189 0.00003 0.00000 -0.00028 -0.00028 2.10161 A7 2.10130 0.00004 0.00000 -0.00004 -0.00004 2.10126 A8 2.06206 -0.00012 0.00000 -0.00016 -0.00016 2.06190 A9 2.10704 0.00007 0.00000 0.00042 0.00042 2.10746 A10 2.10275 0.00000 0.00000 -0.00025 -0.00025 2.10249 A11 2.09224 -0.00001 0.00000 0.00111 0.00111 2.09335 A12 2.02128 -0.00002 0.00000 -0.00051 -0.00051 2.02077 A13 1.98025 0.00006 0.00000 0.00007 0.00006 1.98031 A14 1.87090 -0.00008 0.00000 0.00107 0.00108 1.87198 A15 1.92529 0.00028 0.00000 -0.00164 -0.00163 1.92366 A16 1.90440 0.00003 0.00000 0.00099 0.00099 1.90539 A17 1.92412 -0.00034 0.00000 -0.00052 -0.00052 1.92359 A18 1.85369 0.00006 0.00000 0.00011 0.00011 1.85380 A19 1.98142 0.00004 0.00000 0.00039 0.00039 1.98180 A20 1.91721 0.00048 0.00000 -0.00043 -0.00043 1.91678 A21 1.87480 -0.00002 0.00000 0.00015 0.00015 1.87495 A22 1.92568 -0.00072 0.00000 -0.00165 -0.00165 1.92403 A23 1.90312 0.00016 0.00000 0.00177 0.00178 1.90490 A24 1.85669 0.00007 0.00000 -0.00018 -0.00018 1.85651 A25 1.88847 -0.00055 0.00000 0.00031 0.00031 1.88878 A26 1.57042 -0.00015 0.00000 -0.00011 -0.00010 1.57031 A27 1.52905 -0.00012 0.00000 0.00172 0.00172 1.53077 A28 1.60747 0.00030 0.00000 0.00022 0.00022 1.60769 A29 2.02630 0.00019 0.00000 -0.00014 -0.00014 2.02616 A30 2.35327 -0.00012 0.00000 0.00005 0.00005 2.35332 A31 1.90361 -0.00007 0.00000 0.00008 0.00008 1.90369 A32 1.88336 0.00004 0.00000 -0.00021 -0.00021 1.88315 A33 1.86694 0.00009 0.00000 0.00038 0.00038 1.86732 A34 2.10138 -0.00015 0.00000 0.00094 0.00094 2.10231 A35 2.19724 0.00002 0.00000 -0.00094 -0.00094 2.19630 A36 1.90373 -0.00003 0.00000 -0.00004 -0.00004 1.90370 A37 2.02596 0.00004 0.00000 0.00025 0.00025 2.02621 A38 2.35349 0.00000 0.00000 -0.00022 -0.00022 2.35326 A39 1.86695 -0.00003 0.00000 -0.00020 -0.00020 1.86675 A40 2.19684 0.00000 0.00000 0.00104 0.00104 2.19788 A41 2.10055 -0.00004 0.00000 -0.00126 -0.00126 2.09929 D1 -0.02441 0.00000 0.00000 0.00075 0.00076 -0.02365 D2 2.95036 -0.00007 0.00000 0.00069 0.00069 2.95105 D3 2.70128 0.00003 0.00000 0.00343 0.00343 2.70471 D4 -0.60714 -0.00003 0.00000 0.00336 0.00337 -0.60377 D5 -2.93466 0.00006 0.00000 -0.00556 -0.00556 -2.94022 D6 1.24493 0.00004 0.00000 -0.00758 -0.00758 1.23735 D7 -0.76605 -0.00013 0.00000 -0.00747 -0.00747 -0.77352 D8 0.60422 0.00004 0.00000 -0.00796 -0.00796 0.59626 D9 -1.49938 0.00002 0.00000 -0.00998 -0.00998 -1.50936 D10 2.77282 -0.00015 0.00000 -0.00986 -0.00986 2.76296 D11 -2.97732 0.00003 0.00000 0.00077 0.00077 -2.97655 D12 -0.00556 -0.00003 0.00000 0.00226 0.00226 -0.00330 D13 -0.00191 -0.00003 0.00000 0.00074 0.00074 -0.00118 D14 2.96985 -0.00009 0.00000 0.00222 0.00222 2.97207 D15 -2.94638 0.00006 0.00000 -0.00255 -0.00255 -2.94893 D16 0.59602 0.00015 0.00000 -0.00343 -0.00343 0.59259 D17 0.02480 0.00000 0.00000 -0.00111 -0.00111 0.02369 D18 -2.71599 0.00009 0.00000 -0.00199 -0.00199 -2.71797 D19 -0.54704 -0.00024 0.00000 -0.00157 -0.00157 -0.54862 D20 -2.71232 0.00030 0.00000 0.00065 0.00065 -2.71167 D21 1.55836 -0.00002 0.00000 0.00101 0.00100 1.55936 D22 2.97734 -0.00016 0.00000 -0.00245 -0.00245 2.97489 D23 0.81206 0.00038 0.00000 -0.00023 -0.00023 0.81184 D24 -1.20044 0.00006 0.00000 0.00013 0.00013 -1.20031 D25 -0.03759 0.00011 0.00000 0.00665 0.00665 -0.03094 D26 2.12308 0.00022 0.00000 0.00509 0.00509 2.12817 D27 -2.12695 -0.00001 0.00000 0.00496 0.00496 -2.12199 D28 2.04697 0.00006 0.00000 0.00874 0.00874 2.05571 D29 -2.07554 0.00017 0.00000 0.00718 0.00718 -2.06836 D30 -0.04239 -0.00006 0.00000 0.00705 0.00705 -0.03533 D31 -2.20684 -0.00004 0.00000 0.00916 0.00916 -2.19768 D32 -0.04616 0.00007 0.00000 0.00760 0.00760 -0.03857 D33 1.98699 -0.00016 0.00000 0.00747 0.00747 1.99446 D34 0.72505 -0.00034 0.00000 0.00166 0.00166 0.72671 D35 -1.47230 -0.00023 0.00000 0.00265 0.00265 -1.46965 D36 2.74902 -0.00008 0.00000 0.00152 0.00152 2.75054 D37 -2.40733 -0.00019 0.00000 -0.00135 -0.00135 -2.40868 D38 1.84911 -0.00039 0.00000 -0.00119 -0.00119 1.84793 D39 -0.05341 -0.00031 0.00000 -0.00130 -0.00130 -0.05471 D40 -1.61307 -0.00025 0.00000 -0.00024 -0.00024 -1.61331 D41 3.12020 0.00000 0.00000 -0.00097 -0.00097 3.11923 D42 -0.01788 0.00003 0.00000 0.00058 0.00058 -0.01730 D43 1.55166 -0.00004 0.00000 0.00062 0.00062 1.55228 D44 -2.06412 -0.00010 0.00000 0.00102 0.00102 -2.06310 D45 -3.12478 0.00003 0.00000 0.00069 0.00069 -3.12409 D46 -0.45737 -0.00002 0.00000 0.00109 0.00109 -0.45628 D47 0.01238 -0.00001 0.00000 -0.00128 -0.00128 0.01110 D48 2.67978 -0.00007 0.00000 -0.00088 -0.00088 2.67891 D49 0.01657 -0.00004 0.00000 0.00031 0.00031 0.01687 D50 -3.12188 -0.00002 0.00000 0.00211 0.00211 -3.11976 D51 -0.00210 -0.00001 0.00000 0.00142 0.00141 -0.00069 D52 2.62918 -0.00018 0.00000 0.00011 0.00011 2.62930 D53 -2.63602 0.00010 0.00000 0.00030 0.00030 -2.63573 D54 -0.00474 -0.00006 0.00000 -0.00101 -0.00101 -0.00574 D55 -0.00882 0.00003 0.00000 -0.00112 -0.00112 -0.00993 D56 -2.67390 0.00017 0.00000 -0.00068 -0.00068 -2.67458 D57 3.12878 0.00001 0.00000 -0.00340 -0.00340 3.12538 D58 0.46370 0.00015 0.00000 -0.00297 -0.00297 0.46073 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.020065 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-9.330111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089250 -0.103108 0.002719 2 1 0 -0.054503 -0.297463 1.087052 3 6 0 1.085755 0.124851 -0.712847 4 1 0 2.060851 0.136413 -0.205052 5 6 0 1.014803 0.134684 -2.107648 6 1 0 1.933586 0.155201 -2.711258 7 6 0 -0.225399 -0.087857 -2.704514 8 1 0 -0.299106 -0.268797 -3.789401 9 6 0 -1.382662 0.415785 -0.523904 10 6 0 -1.467446 0.402127 -2.043400 11 1 0 -1.492024 1.474984 -0.156869 12 1 0 -2.240750 -0.159625 -0.081962 13 1 0 -2.345940 -0.213859 -2.378288 14 1 0 -1.655123 1.449326 -2.412161 15 8 0 -2.269319 -2.651363 -3.492960 16 6 0 -1.672245 -2.504171 -2.438733 17 8 0 -2.428679 -2.698827 -1.265548 18 6 0 -0.273729 -2.159916 -2.064122 19 6 0 -1.570749 -2.516928 -0.161739 20 6 0 -0.210522 -2.168333 -0.655209 21 1 0 0.552791 -2.384175 -2.743096 22 8 0 -2.072048 -2.675673 0.939688 23 1 0 0.671050 -2.404866 -0.054267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102161 0.000000 3 C 1.394502 2.172135 0.000000 4 H 2.173356 2.516447 1.099455 0.000000 5 C 2.393559 3.396509 1.396639 2.171196 0.000000 6 H 3.394740 4.310982 2.171034 2.509505 1.099513 7 C 2.710698 3.801199 2.393973 3.394782 1.394229 8 H 3.801535 4.882668 3.396761 4.310585 2.171968 9 C 1.489797 2.206333 2.492673 3.469509 2.887057 10 C 2.518192 3.505077 2.892419 3.987356 2.497441 11 H 2.117455 2.599110 2.962586 3.796974 3.447626 12 H 2.153908 2.482996 3.397731 4.313533 3.845601 13 H 3.282394 4.155268 3.829484 4.925998 3.389590 14 H 3.270116 4.225843 3.486304 4.517027 2.991574 15 O 4.844180 5.605601 5.166518 6.110025 4.524003 16 C 3.772488 4.462938 4.182942 5.089010 3.780661 17 O 3.717417 4.115579 4.542013 5.414713 4.538225 18 C 2.921699 3.666973 2.982331 3.765572 2.631995 19 C 2.836973 2.963867 3.786783 4.497846 4.183621 20 C 2.170883 2.561244 2.634834 3.267053 2.985781 21 H 3.626980 4.403772 3.271264 3.881916 2.638541 22 O 3.380457 3.122193 4.532717 5.128266 5.168463 23 H 2.424746 2.504034 2.646729 2.900411 3.283878 6 7 8 9 10 6 H 0.000000 7 C 2.172634 0.000000 8 H 2.515369 1.102339 0.000000 9 C 3.981196 2.519518 3.508022 0.000000 10 C 3.474770 1.489912 2.205374 1.521921 0.000000 11 H 4.472308 3.246122 4.202275 1.126311 2.170398 12 H 4.943419 3.308258 4.186526 1.123710 2.181927 13 H 4.308297 2.149184 2.486722 2.182452 1.123984 14 H 3.826624 2.119555 2.586024 2.169783 1.125981 15 O 5.113929 3.372064 3.105839 4.359914 3.473906 16 C 4.488713 2.828882 2.950713 3.503794 2.940204 17 O 5.409705 3.707051 4.099995 3.368234 3.338404 18 C 3.263555 2.169301 2.559992 3.199413 2.826562 19 C 5.091236 3.765111 4.453212 2.960971 3.474508 20 C 3.771386 2.920318 3.665957 2.840567 3.180283 21 H 2.890681 2.424901 2.509045 4.063320 3.512038 22 O 6.114602 4.836022 5.594699 3.489193 4.328650 23 H 3.899685 3.632625 4.410807 3.520563 4.050806 11 12 13 14 15 11 H 0.000000 12 H 1.799486 0.000000 13 H 2.918230 2.299373 0.000000 14 H 2.261328 2.891627 1.801267 0.000000 15 O 5.362875 4.224273 2.681378 4.284975 0.000000 16 C 4.590540 3.372605 2.388105 3.953623 1.220474 17 O 4.418959 2.807800 2.723987 4.372675 2.233610 18 C 4.281864 3.435011 2.860052 3.880207 2.503094 19 C 3.992692 2.451968 3.289093 4.560997 3.406333 20 C 3.894143 2.912962 3.368825 4.273314 3.539039 21 H 5.075721 4.453553 3.639505 4.436230 2.932234 22 O 4.332069 2.720796 4.140593 5.331448 4.437102 23 H 4.443271 3.677018 4.393611 5.081884 4.531130 16 17 18 19 20 16 C 0.000000 17 O 1.409414 0.000000 18 C 1.488185 2.360499 0.000000 19 C 2.279291 1.409796 2.329975 0.000000 20 C 2.330318 2.360965 1.410356 1.488371 0.000000 21 H 2.248961 3.342353 1.092901 3.345214 2.233497 22 O 3.406315 2.234007 3.538762 1.220509 2.503271 23 H 3.344634 3.340948 2.234307 2.247170 1.092817 21 22 23 21 H 0.000000 22 O 4.531849 0.000000 23 H 2.691508 2.930166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382963 1.350834 0.125792 2 1 0 -1.231554 2.437099 0.016875 3 6 0 -2.310452 0.682543 -0.672824 4 1 0 -2.919693 1.229931 -1.406305 5 6 0 -2.301538 -0.714031 -0.662674 6 1 0 -2.904688 -1.279460 -1.387539 7 6 0 -1.363651 -1.359747 0.141872 8 1 0 -1.198100 -2.445367 0.046092 9 6 0 -0.988398 0.767575 1.438660 10 6 0 -0.954999 -0.753979 1.440288 11 1 0 -1.738380 1.121881 2.200611 12 1 0 0.006135 1.178116 1.762830 13 1 0 0.068439 -1.120124 1.726389 14 1 0 -1.661288 -1.137958 2.228672 15 8 0 1.898537 -2.212470 0.099334 16 6 0 1.431084 -1.135696 -0.234734 17 8 0 2.079738 0.006790 0.275581 18 6 0 0.294776 -0.706435 -1.094520 19 6 0 1.422934 1.143578 -0.238078 20 6 0 0.289888 0.703910 -1.097233 21 1 0 -0.061296 -1.349130 -1.903587 22 8 0 1.882458 2.224598 0.093395 23 1 0 -0.065535 1.342367 -1.909818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203405 0.8789697 0.6743145 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4301144687 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503722021117E-01 A.U. after 12 cycles Convg = 0.9102D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040347 -0.000129093 0.000099303 2 1 -0.000014589 -0.000086088 0.000015398 3 6 0.000137551 0.000055220 -0.000128784 4 1 0.000000935 -0.000085589 -0.000002559 5 6 0.000099961 0.000319792 0.000109167 6 1 -0.000004891 0.000036970 -0.000008232 7 6 -0.000024326 -0.000467741 0.000066172 8 1 0.000048434 0.000063476 -0.000012595 9 6 -0.000037887 -0.000350417 0.000093243 10 6 0.000374941 0.000044852 -0.000269074 11 1 0.000035054 0.000014241 -0.000051003 12 1 -0.000033029 -0.000507706 -0.000340983 13 1 -0.000627547 0.000565091 0.000389126 14 1 -0.000035375 -0.000006102 0.000002175 15 8 -0.000116603 0.000089014 -0.000242158 16 6 0.000262936 -0.000478069 -0.000046219 17 8 0.000160066 0.000116856 0.000237944 18 6 0.000310431 -0.000097246 -0.000083284 19 6 -0.000093310 0.000360685 0.000077620 20 6 -0.000159653 0.000081908 0.000212032 21 1 -0.000248486 0.000047123 -0.000022176 22 8 -0.000027005 0.000166874 -0.000055847 23 1 -0.000047952 0.000245951 -0.000039264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627547 RMS 0.000208579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646165 RMS 0.000157144 Search for a saddle point. Step number 26 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05612 0.00372 0.00970 0.01228 0.01359 Eigenvalues --- 0.01492 0.01958 0.02004 0.02641 0.02892 Eigenvalues --- 0.02973 0.03311 0.03653 0.04216 0.04657 Eigenvalues --- 0.04965 0.05620 0.06238 0.07361 0.08277 Eigenvalues --- 0.08718 0.09421 0.10016 0.10403 0.10512 Eigenvalues --- 0.10946 0.11290 0.11454 0.12091 0.12600 Eigenvalues --- 0.14409 0.16240 0.16588 0.18362 0.21121 Eigenvalues --- 0.21960 0.24692 0.25738 0.28194 0.30777 Eigenvalues --- 0.32562 0.33284 0.34856 0.35315 0.35629 Eigenvalues --- 0.36553 0.36679 0.37020 0.39397 0.40159 Eigenvalues --- 0.42280 0.45883 0.47100 0.47941 0.51133 Eigenvalues --- 0.68867 0.69710 0.72288 0.83914 0.93965 Eigenvalues --- 1.20007 1.22564 1.88712 Eigenvectors required to have negative eigenvalues: D52 D53 D44 D56 D48 1 -0.27156 0.26773 -0.24747 0.24551 -0.23773 D19 D58 D21 D16 D46 1 -0.22412 0.22238 -0.22233 0.21569 -0.21461 RFO step: Lambda0=4.466554385D-07 Lambda=-2.44254741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00560761 RMS(Int)= 0.00002558 Iteration 2 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08278 0.00003 0.00000 0.00011 0.00011 2.08290 R2 2.63523 0.00018 0.00000 -0.00034 -0.00034 2.63489 R3 2.81531 -0.00002 0.00000 -0.00003 -0.00003 2.81528 R4 4.58211 -0.00032 0.00000 -0.00232 -0.00232 4.57979 R5 2.07767 0.00000 0.00000 0.00009 0.00009 2.07776 R6 2.63927 0.00000 0.00000 0.00002 0.00002 2.63929 R7 2.07778 0.00000 0.00000 0.00003 0.00003 2.07780 R8 2.63471 0.00018 0.00000 -0.00057 -0.00056 2.63415 R9 2.08312 0.00000 0.00000 -0.00009 -0.00009 2.08303 R10 2.81552 0.00011 0.00000 -0.00044 -0.00044 2.81509 R11 4.58240 0.00003 0.00000 0.00036 0.00036 4.58276 R12 2.87601 -0.00029 0.00000 -0.00001 -0.00001 2.87600 R13 2.12842 -0.00001 0.00000 -0.00028 -0.00028 2.12814 R14 2.12351 -0.00001 0.00000 0.00002 0.00002 2.12352 R15 2.12402 0.00001 0.00000 0.00031 0.00031 2.12434 R16 2.12780 0.00000 0.00000 -0.00016 -0.00016 2.12764 R17 4.63355 -0.00060 0.00000 -0.03781 -0.03781 4.59574 R18 4.51286 0.00039 0.00000 0.00488 0.00488 4.51774 R19 2.30636 0.00026 0.00000 0.00007 0.00007 2.30643 R20 2.66341 0.00014 0.00000 0.00018 0.00018 2.66359 R21 2.81226 0.00001 0.00000 0.00075 0.00075 2.81301 R22 2.66413 0.00001 0.00000 -0.00016 -0.00016 2.66397 R23 2.66519 0.00013 0.00000 -0.00015 -0.00015 2.66503 R24 2.06528 -0.00020 0.00000 -0.00096 -0.00096 2.06432 R25 2.81261 -0.00006 0.00000 -0.00005 -0.00005 2.81257 R26 2.30643 -0.00006 0.00000 0.00002 0.00002 2.30645 R27 2.06512 0.00003 0.00000 0.00047 0.00047 2.06559 A1 2.10261 0.00006 0.00000 -0.00061 -0.00060 2.10201 A2 2.02257 0.00006 0.00000 -0.00032 -0.00032 2.02225 A3 2.08657 -0.00013 0.00000 0.00207 0.00206 2.08862 A4 2.10833 0.00000 0.00000 -0.00035 -0.00034 2.10798 A5 2.06100 -0.00001 0.00000 0.00076 0.00075 2.06175 A6 2.10161 0.00000 0.00000 -0.00044 -0.00044 2.10117 A7 2.10126 0.00000 0.00000 -0.00027 -0.00027 2.10099 A8 2.06190 -0.00002 0.00000 0.00040 0.00040 2.06230 A9 2.10746 0.00000 0.00000 -0.00008 -0.00008 2.10738 A10 2.10249 0.00005 0.00000 0.00004 0.00004 2.10253 A11 2.09335 -0.00016 0.00000 -0.00036 -0.00037 2.09298 A12 2.02077 0.00007 0.00000 0.00045 0.00045 2.02122 A13 1.98031 0.00011 0.00000 0.00077 0.00075 1.98106 A14 1.87198 -0.00010 0.00000 0.00163 0.00164 1.87362 A15 1.92366 0.00030 0.00000 -0.00164 -0.00164 1.92202 A16 1.90539 0.00001 0.00000 0.00067 0.00067 1.90606 A17 1.92359 -0.00037 0.00000 -0.00149 -0.00148 1.92211 A18 1.85380 0.00006 0.00000 0.00015 0.00014 1.85395 A19 1.98180 0.00003 0.00000 0.00036 0.00035 1.98215 A20 1.91678 0.00051 0.00000 -0.00160 -0.00160 1.91519 A21 1.87495 -0.00004 0.00000 0.00014 0.00014 1.87509 A22 1.92403 -0.00065 0.00000 -0.00061 -0.00061 1.92342 A23 1.90490 0.00010 0.00000 -0.00025 -0.00025 1.90465 A24 1.85651 0.00007 0.00000 0.00212 0.00212 1.85863 A25 1.88878 -0.00037 0.00000 -0.00083 -0.00084 1.88793 A26 1.57031 -0.00014 0.00000 -0.00210 -0.00209 1.56822 A27 1.53077 -0.00012 0.00000 0.00424 0.00423 1.53500 A28 1.60769 0.00019 0.00000 -0.00151 -0.00151 1.60617 A29 2.02616 0.00019 0.00000 -0.00130 -0.00129 2.02487 A30 2.35332 -0.00007 0.00000 0.00145 0.00145 2.35477 A31 1.90369 -0.00012 0.00000 -0.00015 -0.00015 1.90354 A32 1.88315 0.00009 0.00000 0.00044 0.00044 1.88359 A33 1.86732 0.00005 0.00000 -0.00056 -0.00056 1.86676 A34 2.10231 -0.00018 0.00000 0.00034 0.00034 2.10266 A35 2.19630 0.00014 0.00000 0.00005 0.00005 2.19635 A36 1.90370 -0.00002 0.00000 -0.00055 -0.00055 1.90314 A37 2.02621 0.00000 0.00000 0.00022 0.00022 2.02643 A38 2.35326 0.00003 0.00000 0.00032 0.00032 2.35359 A39 1.86675 0.00000 0.00000 0.00081 0.00081 1.86756 A40 2.19788 -0.00004 0.00000 0.00026 0.00026 2.19814 A41 2.09929 0.00004 0.00000 -0.00070 -0.00070 2.09858 D1 -0.02365 0.00000 0.00000 0.00289 0.00289 -0.02076 D2 2.95105 -0.00005 0.00000 0.00263 0.00263 2.95368 D3 2.70471 0.00000 0.00000 0.00597 0.00597 2.71068 D4 -0.60377 -0.00005 0.00000 0.00571 0.00572 -0.59806 D5 -2.94022 0.00009 0.00000 -0.00932 -0.00931 -2.94953 D6 1.23735 0.00008 0.00000 -0.01175 -0.01175 1.22559 D7 -0.77352 -0.00009 0.00000 -0.01198 -0.01198 -0.78550 D8 0.59626 0.00008 0.00000 -0.01216 -0.01216 0.58410 D9 -1.50936 0.00008 0.00000 -0.01460 -0.01460 -1.52396 D10 2.76296 -0.00010 0.00000 -0.01483 -0.01483 2.74813 D11 -2.97655 0.00003 0.00000 0.00060 0.00060 -2.97595 D12 -0.00330 -0.00008 0.00000 0.00094 0.00094 -0.00235 D13 -0.00118 -0.00002 0.00000 0.00035 0.00035 -0.00082 D14 2.97207 -0.00013 0.00000 0.00069 0.00069 2.97277 D15 -2.94893 0.00010 0.00000 -0.00071 -0.00071 -2.94964 D16 0.59259 0.00020 0.00000 -0.00116 -0.00117 0.59142 D17 0.02369 -0.00001 0.00000 -0.00038 -0.00038 0.02331 D18 -2.71797 0.00009 0.00000 -0.00084 -0.00084 -2.71881 D19 -0.54862 -0.00020 0.00000 -0.00552 -0.00552 -0.55414 D20 -2.71167 0.00023 0.00000 -0.00376 -0.00375 -2.71543 D21 1.55936 -0.00009 0.00000 -0.00551 -0.00551 1.55385 D22 2.97489 -0.00010 0.00000 -0.00588 -0.00588 2.96902 D23 0.81184 0.00033 0.00000 -0.00411 -0.00411 0.80773 D24 -1.20031 0.00001 0.00000 -0.00587 -0.00587 -1.20618 D25 -0.03094 0.00005 0.00000 0.01134 0.01134 -0.01960 D26 2.12817 0.00024 0.00000 0.00904 0.00904 2.13720 D27 -2.12199 0.00001 0.00000 0.01111 0.01111 -2.11088 D28 2.05571 -0.00001 0.00000 0.01438 0.01438 2.07009 D29 -2.06836 0.00019 0.00000 0.01207 0.01207 -2.05630 D30 -0.03533 -0.00004 0.00000 0.01414 0.01414 -0.02119 D31 -2.19768 -0.00014 0.00000 0.01409 0.01410 -2.18358 D32 -0.03857 0.00006 0.00000 0.01179 0.01179 -0.02678 D33 1.99446 -0.00017 0.00000 0.01386 0.01386 2.00833 D34 0.72671 -0.00022 0.00000 0.00751 0.00751 0.73422 D35 -1.46965 -0.00017 0.00000 0.00862 0.00863 -1.46101 D36 2.75054 0.00002 0.00000 0.00803 0.00803 2.75857 D37 -2.40868 -0.00015 0.00000 -0.00834 -0.00835 -2.41703 D38 1.84793 -0.00034 0.00000 -0.00705 -0.00705 1.84087 D39 -0.05471 -0.00021 0.00000 -0.00706 -0.00705 -0.06176 D40 -1.61331 -0.00016 0.00000 -0.00032 -0.00031 -1.61362 D41 3.11923 0.00007 0.00000 -0.00012 -0.00012 3.11911 D42 -0.01730 0.00001 0.00000 -0.00045 -0.00045 -0.01775 D43 1.55228 -0.00005 0.00000 0.00400 0.00400 1.55628 D44 -2.06310 0.00003 0.00000 0.00367 0.00367 -2.05942 D45 -3.12409 -0.00006 0.00000 -0.00037 -0.00037 -3.12446 D46 -0.45628 0.00002 0.00000 -0.00069 -0.00070 -0.45697 D47 0.01110 0.00001 0.00000 0.00004 0.00004 0.01114 D48 2.67891 0.00009 0.00000 -0.00029 -0.00028 2.67862 D49 0.01687 -0.00002 0.00000 0.00067 0.00067 0.01754 D50 -3.11976 -0.00008 0.00000 0.00222 0.00222 -3.11754 D51 -0.00069 -0.00003 0.00000 0.00036 0.00035 -0.00033 D52 2.62930 0.00000 0.00000 0.00090 0.00090 2.63019 D53 -2.63573 0.00000 0.00000 0.00062 0.00061 -2.63511 D54 -0.00574 0.00003 0.00000 0.00116 0.00116 -0.00459 D55 -0.00993 0.00003 0.00000 -0.00064 -0.00064 -0.01057 D56 -2.67458 0.00003 0.00000 -0.00145 -0.00145 -2.67603 D57 3.12538 0.00010 0.00000 -0.00260 -0.00260 3.12278 D58 0.46073 0.00011 0.00000 -0.00341 -0.00341 0.45732 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.033414 0.001800 NO RMS Displacement 0.005615 0.001200 NO Predicted change in Energy=-1.204823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087554 -0.101247 0.001997 2 1 0 -0.051975 -0.292522 1.086912 3 6 0 1.087078 0.125961 -0.714066 4 1 0 2.062273 0.137218 -0.206352 5 6 0 1.016602 0.135241 -2.108906 6 1 0 1.935779 0.154672 -2.711976 7 6 0 -0.223175 -0.085943 -2.706460 8 1 0 -0.296427 -0.266547 -3.791387 9 6 0 -1.383493 0.410202 -0.525650 10 6 0 -1.464722 0.404661 -2.045387 11 1 0 -1.505230 1.465549 -0.151930 12 1 0 -2.236921 -0.177307 -0.090632 13 1 0 -2.343362 -0.208837 -2.384984 14 1 0 -1.648237 1.454347 -2.408875 15 8 0 -2.274668 -2.651446 -3.489033 16 6 0 -1.675059 -2.503639 -2.436291 17 8 0 -2.430386 -2.697310 -1.262113 18 6 0 -0.275770 -2.159327 -2.063039 19 6 0 -1.571681 -2.515513 -0.158996 20 6 0 -0.212088 -2.167044 -0.654223 21 1 0 0.549996 -2.384209 -2.741906 22 8 0 -2.071537 -2.675850 0.942869 23 1 0 0.669896 -2.402699 -0.053091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102221 0.000000 3 C 1.394321 2.171656 0.000000 4 H 2.173024 2.515403 1.099503 0.000000 5 C 2.393951 3.396776 1.396650 2.170978 0.000000 6 H 3.394853 4.310766 2.170890 2.508876 1.099526 7 C 2.711894 3.802848 2.394014 3.394645 1.393930 8 H 3.802725 4.884489 3.396771 4.310333 2.171686 9 C 1.489781 2.206155 2.493996 3.471279 2.888383 10 C 2.518793 3.506168 2.891673 3.986637 2.496716 11 H 2.118572 2.595669 2.971625 3.807165 3.458195 12 H 2.152705 2.484728 3.395528 4.312237 3.841423 13 H 3.286019 4.160711 3.830401 4.927049 3.388800 14 H 3.266176 4.221390 3.481226 4.511521 2.988543 15 O 4.845026 5.607509 5.168730 6.112422 4.528005 16 C 3.773182 4.465019 4.184526 5.090619 3.783637 17 O 3.718384 4.117981 4.543542 5.416011 4.541160 18 C 2.921557 3.668410 2.983224 3.766676 2.633889 19 C 2.838527 2.967066 3.788732 4.499428 4.186629 20 C 2.171095 2.563400 2.636150 3.268475 2.987691 21 H 3.625934 4.404245 3.271322 3.882475 2.639326 22 O 3.383786 3.127240 4.535684 5.130541 5.172250 23 H 2.423520 2.504706 2.646706 2.900583 3.284467 6 7 8 9 10 6 H 0.000000 7 C 2.172328 0.000000 8 H 2.515015 1.102293 0.000000 9 C 3.982824 2.519609 3.507811 0.000000 10 C 3.474226 1.489680 2.205436 1.521916 0.000000 11 H 4.484728 3.252141 4.207970 1.126164 2.170785 12 H 4.938936 3.302435 4.179602 1.123720 2.180836 13 H 4.306984 2.147939 2.484198 2.182127 1.124150 14 H 3.824422 2.119399 2.588476 2.169530 1.125896 15 O 5.119178 3.376810 3.113293 4.353104 3.475617 16 C 4.492301 2.833056 2.956601 3.496573 2.941981 17 O 5.412884 3.711759 4.106047 3.360802 3.341893 18 C 3.265985 2.171561 2.563246 3.192662 2.826297 19 C 5.094102 3.769728 4.458518 2.954599 3.478121 20 C 3.773334 2.922803 3.668896 2.833887 3.180895 21 H 2.892613 2.425093 2.510445 4.056957 3.510274 22 O 6.117870 4.841659 5.600798 3.486212 4.334449 23 H 3.900292 3.633910 4.412684 3.514560 4.050569 11 12 13 14 15 11 H 0.000000 12 H 1.799473 0.000000 13 H 2.914201 2.297037 0.000000 14 H 2.261499 2.895357 1.802762 0.000000 15 O 5.355179 4.203799 2.681414 4.291467 0.000000 16 C 4.582750 3.351063 2.390685 3.958172 1.220510 17 O 4.406565 2.785716 2.731467 4.377565 2.232829 18 C 4.278275 3.415393 2.860594 3.880968 2.504243 19 C 3.981623 2.431959 3.297161 4.563727 3.406144 20 C 3.888476 2.894242 3.372304 4.272681 3.539071 21 H 5.074699 4.434702 3.637465 4.435950 2.933997 22 O 4.320935 2.708910 4.151464 5.335907 4.436622 23 H 4.438952 3.661061 4.396644 5.079396 4.531890 16 17 18 19 20 16 C 0.000000 17 O 1.409511 0.000000 18 C 1.488583 2.360780 0.000000 19 C 2.279671 1.409713 2.330587 0.000000 20 C 2.330095 2.360415 1.410275 1.488346 0.000000 21 H 2.249118 3.342230 1.092393 3.345173 2.233015 22 O 3.406695 2.234095 3.539358 1.220521 2.503425 23 H 3.344942 3.340700 2.234592 2.246912 1.093064 21 22 23 21 H 0.000000 22 O 4.531563 0.000000 23 H 2.691551 2.929506 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380731 1.353908 0.129107 2 1 0 -1.228752 2.440434 0.023017 3 6 0 -2.310760 0.689488 -0.669469 4 1 0 -2.919021 1.240006 -1.401489 5 6 0 -2.306368 -0.707137 -0.662279 6 1 0 -2.911808 -1.268824 -1.388164 7 6 0 -1.370856 -1.357945 0.140410 8 1 0 -1.209617 -2.443978 0.042520 9 6 0 -0.978919 0.766141 1.437742 10 6 0 -0.959160 -0.755646 1.439213 11 1 0 -1.715732 1.127881 2.208779 12 1 0 0.023771 1.166202 1.749688 13 1 0 0.061491 -1.130390 1.724783 14 1 0 -1.670046 -1.133087 2.226501 15 8 0 1.894840 -2.215947 0.096784 16 6 0 1.428418 -1.138458 -0.236549 17 8 0 2.080164 0.002072 0.274471 18 6 0 0.291787 -0.705352 -1.094668 19 6 0 1.426021 1.141212 -0.237143 20 6 0 0.290763 0.704923 -1.095057 21 1 0 -0.066604 -1.345483 -1.904057 22 8 0 1.889965 2.220671 0.093303 23 1 0 -0.064600 1.346067 -1.905884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209870 0.8784451 0.6737688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4168400174 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503860095396E-01 A.U. after 13 cycles Convg = 0.6145D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179281 0.000191332 -0.000053582 2 1 -0.000043979 -0.000146036 -0.000027993 3 6 -0.000113356 0.000047319 0.000331764 4 1 -0.000010258 -0.000045232 0.000005612 5 6 0.000004096 0.000173586 -0.000257017 6 1 0.000014415 0.000020065 -0.000008499 7 6 0.000224220 -0.000166751 0.000125658 8 1 0.000030984 0.000002215 -0.000000433 9 6 -0.000015209 -0.000306959 0.000107283 10 6 0.000299649 -0.000143832 -0.000224752 11 1 0.000109429 0.000043153 -0.000079652 12 1 -0.000228113 -0.000255910 -0.000189671 13 1 -0.000668840 0.000767538 0.000402547 14 1 -0.000118305 -0.000042463 -0.000079079 15 8 0.000136519 0.000127063 -0.000221056 16 6 0.000255556 -0.000274450 0.000012223 17 8 0.000107890 0.000080857 0.000312602 18 6 -0.000237036 -0.000503882 0.000441952 19 6 -0.000054966 0.000125572 -0.000101844 20 6 0.000294131 -0.000250823 0.000017751 21 1 -0.000030296 0.000060800 -0.000258147 22 8 0.000003707 0.000217088 -0.000101615 23 1 -0.000139518 0.000279749 -0.000154053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767538 RMS 0.000220366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000660712 RMS 0.000182834 Search for a saddle point. Step number 27 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05671 0.00306 0.00967 0.01230 0.01414 Eigenvalues --- 0.01464 0.01961 0.02002 0.02634 0.02900 Eigenvalues --- 0.02969 0.03306 0.03640 0.04217 0.04656 Eigenvalues --- 0.04967 0.05617 0.06223 0.07355 0.08307 Eigenvalues --- 0.08731 0.09439 0.10010 0.10406 0.10506 Eigenvalues --- 0.10895 0.11290 0.11454 0.12107 0.12557 Eigenvalues --- 0.14355 0.16253 0.16599 0.18303 0.21133 Eigenvalues --- 0.21945 0.24744 0.25736 0.28190 0.30792 Eigenvalues --- 0.32564 0.33286 0.34863 0.35312 0.35629 Eigenvalues --- 0.36559 0.36680 0.37016 0.39395 0.40174 Eigenvalues --- 0.42286 0.45887 0.47175 0.47972 0.51131 Eigenvalues --- 0.68882 0.69708 0.72320 0.83909 0.93975 Eigenvalues --- 1.19982 1.22571 1.88427 Eigenvectors required to have negative eigenvalues: D52 D53 D44 D56 D48 1 -0.27434 0.26719 -0.24977 0.24900 -0.23730 D58 D19 D21 D16 D46 1 0.22579 -0.21976 -0.21833 0.21649 -0.21537 RFO step: Lambda0=3.577050623D-07 Lambda=-1.67158774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355898 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08290 0.00000 0.00000 0.00008 0.00008 2.08297 R2 2.63489 -0.00010 0.00000 0.00007 0.00007 2.63496 R3 2.81528 -0.00006 0.00000 -0.00022 -0.00022 2.81506 R4 4.57979 -0.00005 0.00000 0.00208 0.00207 4.58186 R5 2.07776 -0.00001 0.00000 0.00000 0.00000 2.07776 R6 2.63929 0.00030 0.00000 0.00018 0.00018 2.63947 R7 2.07780 0.00002 0.00000 -0.00002 -0.00002 2.07778 R8 2.63415 0.00004 0.00000 0.00011 0.00011 2.63425 R9 2.08303 0.00000 0.00000 0.00005 0.00005 2.08308 R10 2.81509 0.00022 0.00000 0.00021 0.00021 2.81530 R11 4.58276 0.00011 0.00000 -0.00595 -0.00594 4.57682 R12 2.87600 -0.00021 0.00000 0.00007 0.00007 2.87607 R13 2.12814 0.00000 0.00000 -0.00005 -0.00005 2.12809 R14 2.12352 0.00015 0.00000 0.00046 0.00046 2.12399 R15 2.12434 -0.00011 0.00000 -0.00045 -0.00045 2.12389 R16 2.12764 0.00001 0.00000 0.00000 0.00000 2.12763 R17 4.59574 -0.00030 0.00000 -0.01810 -0.01810 4.57764 R18 4.51774 0.00046 0.00000 0.01321 0.01321 4.53095 R19 2.30643 0.00011 0.00000 -0.00009 -0.00009 2.30634 R20 2.66359 0.00010 0.00000 -0.00013 -0.00013 2.66346 R21 2.81301 -0.00028 0.00000 -0.00116 -0.00116 2.81186 R22 2.66397 0.00001 0.00000 -0.00004 -0.00004 2.66393 R23 2.66503 -0.00029 0.00000 -0.00008 -0.00008 2.66495 R24 2.06432 0.00008 0.00000 0.00103 0.00103 2.06535 R25 2.81257 -0.00001 0.00000 0.00094 0.00094 2.81350 R26 2.30645 -0.00012 0.00000 -0.00003 -0.00003 2.30642 R27 2.06559 -0.00024 0.00000 -0.00078 -0.00078 2.06481 A1 2.10201 0.00006 0.00000 -0.00043 -0.00043 2.10157 A2 2.02225 0.00002 0.00000 -0.00061 -0.00061 2.02164 A3 2.08862 -0.00008 0.00000 0.00072 0.00072 2.08934 A4 2.10798 -0.00002 0.00000 -0.00033 -0.00033 2.10766 A5 2.06175 0.00002 0.00000 0.00040 0.00039 2.06214 A6 2.10117 -0.00001 0.00000 -0.00009 -0.00009 2.10108 A7 2.10099 0.00002 0.00000 0.00013 0.00013 2.10113 A8 2.06230 -0.00007 0.00000 -0.00046 -0.00046 2.06184 A9 2.10738 0.00004 0.00000 0.00048 0.00048 2.10787 A10 2.10253 0.00005 0.00000 0.00041 0.00041 2.10295 A11 2.09298 -0.00012 0.00000 -0.00008 -0.00009 2.09289 A12 2.02122 0.00005 0.00000 0.00001 0.00001 2.02123 A13 1.98106 0.00012 0.00000 0.00054 0.00053 1.98159 A14 1.87362 -0.00013 0.00000 0.00052 0.00053 1.87414 A15 1.92202 0.00026 0.00000 -0.00065 -0.00065 1.92138 A16 1.90606 -0.00001 0.00000 -0.00016 -0.00016 1.90591 A17 1.92211 -0.00032 0.00000 -0.00043 -0.00042 1.92169 A18 1.85395 0.00007 0.00000 0.00018 0.00018 1.85412 A19 1.98215 -0.00001 0.00000 -0.00045 -0.00046 1.98169 A20 1.91519 0.00057 0.00000 0.00147 0.00147 1.91665 A21 1.87509 -0.00001 0.00000 -0.00023 -0.00022 1.87487 A22 1.92342 -0.00066 0.00000 -0.00125 -0.00125 1.92217 A23 1.90465 0.00012 0.00000 0.00098 0.00098 1.90563 A24 1.85863 0.00001 0.00000 -0.00049 -0.00049 1.85814 A25 1.88793 -0.00043 0.00000 -0.00593 -0.00593 1.88200 A26 1.56822 -0.00017 0.00000 -0.00007 -0.00007 1.56815 A27 1.53500 -0.00020 0.00000 0.00188 0.00188 1.53688 A28 1.60617 0.00032 0.00000 0.00117 0.00117 1.60735 A29 2.02487 0.00039 0.00000 0.00179 0.00178 2.02665 A30 2.35477 -0.00032 0.00000 -0.00183 -0.00183 2.35293 A31 1.90354 -0.00007 0.00000 0.00003 0.00003 1.90357 A32 1.88359 -0.00013 0.00000 -0.00044 -0.00044 1.88315 A33 1.86676 0.00026 0.00000 0.00117 0.00117 1.86793 A34 2.10266 -0.00026 0.00000 0.00067 0.00066 2.10332 A35 2.19635 0.00009 0.00000 0.00064 0.00063 2.19698 A36 1.90314 0.00010 0.00000 0.00067 0.00067 1.90381 A37 2.02643 -0.00005 0.00000 -0.00024 -0.00024 2.02619 A38 2.35359 -0.00005 0.00000 -0.00042 -0.00042 2.35316 A39 1.86756 -0.00016 0.00000 -0.00142 -0.00142 1.86613 A40 2.19814 0.00006 0.00000 0.00045 0.00045 2.19859 A41 2.09858 0.00017 0.00000 -0.00075 -0.00075 2.09783 D1 -0.02076 -0.00002 0.00000 0.00156 0.00156 -0.01921 D2 2.95368 -0.00007 0.00000 0.00142 0.00142 2.95510 D3 2.71068 -0.00002 0.00000 0.00053 0.00053 2.71121 D4 -0.59806 -0.00007 0.00000 0.00039 0.00039 -0.59767 D5 -2.94953 0.00010 0.00000 -0.00742 -0.00742 -2.95695 D6 1.22559 0.00012 0.00000 -0.00792 -0.00792 1.21767 D7 -0.78550 -0.00003 0.00000 -0.00808 -0.00808 -0.79359 D8 0.58410 0.00009 0.00000 -0.00645 -0.00645 0.57764 D9 -1.52396 0.00011 0.00000 -0.00695 -0.00695 -1.53092 D10 2.74813 -0.00004 0.00000 -0.00711 -0.00712 2.74101 D11 -2.97595 0.00004 0.00000 0.00210 0.00210 -2.97385 D12 -0.00235 -0.00005 0.00000 0.00315 0.00315 0.00079 D13 -0.00082 -0.00001 0.00000 0.00194 0.00194 0.00111 D14 2.97277 -0.00010 0.00000 0.00299 0.00299 2.97576 D15 -2.94964 0.00011 0.00000 0.00043 0.00042 -2.94922 D16 0.59142 0.00015 0.00000 -0.00055 -0.00055 0.59087 D17 0.02331 0.00002 0.00000 0.00144 0.00145 0.02475 D18 -2.71881 0.00005 0.00000 0.00047 0.00047 -2.71834 D19 -0.55414 -0.00016 0.00000 -0.00559 -0.00559 -0.55973 D20 -2.71543 0.00027 0.00000 -0.00475 -0.00475 -2.72017 D21 1.55385 -0.00004 0.00000 -0.00480 -0.00480 1.54905 D22 2.96902 -0.00013 0.00000 -0.00661 -0.00661 2.96240 D23 0.80773 0.00030 0.00000 -0.00577 -0.00577 0.80196 D24 -1.20618 0.00000 0.00000 -0.00582 -0.00582 -1.21201 D25 -0.01960 0.00004 0.00000 0.00828 0.00828 -0.01132 D26 2.13720 0.00028 0.00000 0.00892 0.00892 2.14612 D27 -2.11088 -0.00002 0.00000 0.00818 0.00818 -2.10270 D28 2.07009 -0.00005 0.00000 0.00919 0.00919 2.07927 D29 -2.05630 0.00019 0.00000 0.00982 0.00982 -2.04647 D30 -0.02119 -0.00010 0.00000 0.00908 0.00908 -0.01211 D31 -2.18358 -0.00015 0.00000 0.00907 0.00907 -2.17452 D32 -0.02678 0.00009 0.00000 0.00970 0.00970 -0.01708 D33 2.00833 -0.00021 0.00000 0.00896 0.00896 2.01729 D34 0.73422 -0.00039 0.00000 0.00263 0.00263 0.73685 D35 -1.46101 -0.00032 0.00000 0.00305 0.00305 -1.45796 D36 2.75857 -0.00011 0.00000 0.00284 0.00284 2.76141 D37 -2.41703 -0.00012 0.00000 -0.00141 -0.00141 -2.41844 D38 1.84087 -0.00052 0.00000 -0.00316 -0.00316 1.83771 D39 -0.06176 -0.00044 0.00000 -0.00321 -0.00321 -0.06498 D40 -1.61362 -0.00020 0.00000 -0.00134 -0.00134 -1.61496 D41 3.11911 0.00010 0.00000 -0.00209 -0.00210 3.11702 D42 -0.01775 0.00008 0.00000 0.00055 0.00055 -0.01721 D43 1.55628 -0.00014 0.00000 0.00105 0.00105 1.55733 D44 -2.05942 0.00007 0.00000 0.00584 0.00584 -2.05359 D45 -3.12446 -0.00008 0.00000 0.00200 0.00200 -3.12246 D46 -0.45697 0.00013 0.00000 0.00678 0.00678 -0.45019 D47 0.01114 -0.00004 0.00000 -0.00134 -0.00134 0.00980 D48 2.67862 0.00017 0.00000 0.00345 0.00345 2.68207 D49 0.01754 -0.00008 0.00000 0.00042 0.00042 0.01796 D50 -3.11754 -0.00017 0.00000 -0.00028 -0.00029 -3.11783 D51 -0.00033 0.00000 0.00000 0.00154 0.00154 0.00120 D52 2.63019 0.00016 0.00000 -0.00219 -0.00219 2.62801 D53 -2.63511 -0.00011 0.00000 -0.00360 -0.00360 -2.63871 D54 -0.00459 0.00005 0.00000 -0.00732 -0.00733 -0.01191 D55 -0.01057 0.00005 0.00000 -0.00127 -0.00126 -0.01184 D56 -2.67603 -0.00008 0.00000 0.00176 0.00176 -2.67427 D57 3.12278 0.00017 0.00000 -0.00037 -0.00037 3.12241 D58 0.45732 0.00004 0.00000 0.00266 0.00266 0.45998 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.016888 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-8.196911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088246 -0.101404 0.001746 2 1 0 -0.052476 -0.289553 1.087242 3 6 0 1.086438 0.125764 -0.714321 4 1 0 2.061308 0.138548 -0.206018 5 6 0 1.016938 0.132855 -2.109320 6 1 0 1.936469 0.150232 -2.711893 7 6 0 -0.223236 -0.086654 -2.706800 8 1 0 -0.297051 -0.269450 -3.791350 9 6 0 -1.384966 0.407110 -0.526492 10 6 0 -1.463934 0.407329 -2.046395 11 1 0 -1.512195 1.460390 -0.148875 12 1 0 -2.236693 -0.186243 -0.095459 13 1 0 -2.345342 -0.200596 -2.388047 14 1 0 -1.642284 1.458741 -2.407456 15 8 0 -2.274048 -2.651759 -3.487861 16 6 0 -1.675866 -2.502439 -2.434573 17 8 0 -2.430214 -2.695795 -1.259797 18 6 0 -0.276491 -2.159593 -2.062741 19 6 0 -1.570010 -2.514241 -0.157834 20 6 0 -0.210283 -2.165623 -0.654078 21 1 0 0.548945 -2.381910 -2.743727 22 8 0 -2.068822 -2.674026 0.944570 23 1 0 0.671398 -2.403273 -0.054041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102262 0.000000 3 C 1.394359 2.171460 0.000000 4 H 2.172861 2.514732 1.099504 0.000000 5 C 2.394349 3.397070 1.396747 2.171013 0.000000 6 H 3.395089 4.310770 2.171047 2.509010 1.099515 7 C 2.711948 3.803299 2.393813 3.394668 1.393987 8 H 3.802554 4.884760 3.396814 4.310792 2.172014 9 C 1.489666 2.205676 2.494448 3.471546 2.889585 10 C 2.519168 3.506784 2.891037 3.985795 2.496803 11 H 2.118849 2.592502 2.975542 3.810572 3.464421 12 H 2.152318 2.486013 3.394634 4.311674 3.839737 13 H 3.288683 4.164466 3.832099 4.928979 3.390252 14 H 3.263946 4.218642 3.476990 4.506200 2.986356 15 O 4.843490 5.607759 5.167207 6.111597 4.526041 16 C 3.771095 4.464912 4.182946 5.089965 3.781767 17 O 3.715800 4.117308 4.541539 5.414584 4.539362 18 C 2.921247 3.670098 2.983063 3.767516 2.632574 19 C 2.835996 2.966877 3.786293 4.497342 4.184222 20 C 2.169331 2.564515 2.633546 3.266510 2.984426 21 H 3.625512 4.406358 3.270446 3.883287 2.635438 22 O 3.380825 3.125974 4.532814 5.127611 5.169790 23 H 2.424618 2.508851 2.646555 2.901000 3.282608 6 7 8 9 10 6 H 0.000000 7 C 2.172663 0.000000 8 H 2.515944 1.102321 0.000000 9 C 3.984205 2.519358 3.507220 0.000000 10 C 3.474439 1.489794 2.205565 1.521953 0.000000 11 H 4.492089 3.255417 4.211478 1.126136 2.170679 12 H 4.937026 3.298944 4.174775 1.123965 2.180742 13 H 4.308348 2.148935 2.483847 2.181059 1.123912 14 H 3.822611 2.119327 2.590649 2.170292 1.125896 15 O 5.116809 3.375745 3.110630 4.349351 3.477374 16 C 4.490271 2.832007 2.954356 3.491543 2.943187 17 O 5.410764 3.711090 4.104424 3.355339 3.343921 18 C 3.264028 2.171342 2.561474 3.190100 2.828317 19 C 5.090975 3.768847 4.456675 2.950329 3.480443 20 C 3.769128 2.921635 3.666807 2.831097 3.182808 21 H 2.887555 2.421947 2.505136 4.053982 3.509673 22 O 6.114614 4.840783 5.599115 3.482108 4.336646 23 H 3.896790 3.633763 4.411188 3.514271 4.053221 11 12 13 14 15 11 H 0.000000 12 H 1.799765 0.000000 13 H 2.909794 2.295206 0.000000 14 H 2.262325 2.899073 1.802239 0.000000 15 O 5.351544 4.193871 2.687540 4.296814 0.000000 16 C 4.577687 3.339273 2.397675 3.961415 1.220465 17 O 4.398952 2.773262 2.739739 4.381566 2.233965 18 C 4.277163 3.406861 2.867688 3.882854 2.502685 19 C 3.975062 2.422381 3.305744 4.566247 3.406415 20 C 3.885637 2.887272 3.380304 4.273286 3.539178 21 H 5.073936 4.426517 3.641639 4.434542 2.931867 22 O 4.312639 2.701648 4.159405 5.338330 4.437235 23 H 4.439028 3.657039 4.404554 5.080044 4.530841 16 17 18 19 20 16 C 0.000000 17 O 1.409441 0.000000 18 C 1.487970 2.360245 0.000000 19 C 2.279229 1.409693 2.329729 0.000000 20 C 2.330567 2.361370 1.410231 1.488842 0.000000 21 H 2.249420 3.343046 1.092937 3.345792 2.233795 22 O 3.406238 2.233900 3.538504 1.220507 2.503660 23 H 3.344610 3.340571 2.234447 2.246553 1.092650 21 22 23 21 H 0.000000 22 O 4.532280 0.000000 23 H 2.692557 2.929050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378369 1.354664 0.130308 2 1 0 -1.227780 2.441632 0.026371 3 6 0 -2.309274 0.691500 -0.668357 4 1 0 -2.918060 1.243474 -1.398846 5 6 0 -2.305298 -0.705234 -0.663753 6 1 0 -2.910099 -1.265512 -1.391239 7 6 0 -1.371382 -1.357259 0.139904 8 1 0 -1.209263 -2.443072 0.040712 9 6 0 -0.974168 0.765437 1.437419 10 6 0 -0.961955 -0.756464 1.440251 11 1 0 -1.705288 1.131379 2.211843 12 1 0 0.032403 1.160444 1.744147 13 1 0 0.055696 -1.134607 1.731066 14 1 0 -1.677612 -1.130740 2.224721 15 8 0 1.892680 -2.217227 0.095127 16 6 0 1.427083 -1.138656 -0.235689 17 8 0 2.079314 0.001648 0.275023 18 6 0 0.291799 -0.705460 -1.094483 19 6 0 1.425519 1.140571 -0.237459 20 6 0 0.289395 0.704769 -1.095334 21 1 0 -0.069286 -1.347090 -1.902220 22 8 0 1.889620 2.220007 0.092793 23 1 0 -0.063723 1.345458 -1.906944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207658 0.8792432 0.6742356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4726289862 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503949355339E-01 A.U. after 13 cycles Convg = 0.6009D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213598 0.000133509 -0.000131691 2 1 -0.000041916 -0.000242884 -0.000044204 3 6 0.000067381 0.000123679 0.000094564 4 1 0.000003273 -0.000057878 0.000000653 5 6 -0.000077016 0.000384458 0.000008058 6 1 -0.000015869 0.000018373 -0.000010007 7 6 0.000086754 -0.000274402 0.000038020 8 1 0.000057808 0.000099379 -0.000003474 9 6 -0.000184753 -0.000158084 0.000104955 10 6 0.000471428 -0.000198005 -0.000116796 11 1 0.000113872 0.000034852 -0.000068041 12 1 -0.000203020 -0.000056482 -0.000193618 13 1 -0.000648622 0.000545230 0.000241330 14 1 -0.000076307 -0.000017742 -0.000017295 15 8 -0.000198447 0.000185724 -0.000175516 16 6 0.000366170 -0.000576265 -0.000073939 17 8 0.000099822 0.000139738 0.000150136 18 6 0.000562169 0.000044264 0.000083999 19 6 0.000091720 0.000109817 0.000084700 20 6 -0.000471283 -0.000585654 0.000061580 21 1 -0.000324894 -0.000114423 0.000025403 22 8 -0.000013350 0.000167704 -0.000043644 23 1 0.000121480 0.000295092 -0.000015173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648622 RMS 0.000223857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000490393 RMS 0.000137467 Search for a saddle point. Step number 28 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05675 0.00067 0.00983 0.01239 0.01419 Eigenvalues --- 0.01574 0.01953 0.02028 0.02652 0.02909 Eigenvalues --- 0.02970 0.03306 0.03645 0.04218 0.04680 Eigenvalues --- 0.04945 0.05621 0.06211 0.07346 0.08283 Eigenvalues --- 0.08767 0.09493 0.10001 0.10392 0.10477 Eigenvalues --- 0.10832 0.11291 0.11456 0.12109 0.12431 Eigenvalues --- 0.14323 0.16251 0.16599 0.18199 0.21137 Eigenvalues --- 0.21970 0.24746 0.25738 0.28208 0.30801 Eigenvalues --- 0.32562 0.33287 0.34867 0.35309 0.35627 Eigenvalues --- 0.36565 0.36680 0.37009 0.39390 0.40170 Eigenvalues --- 0.42292 0.45879 0.47194 0.47948 0.51125 Eigenvalues --- 0.68893 0.69666 0.72319 0.83877 0.94006 Eigenvalues --- 1.19966 1.22576 1.87899 Eigenvectors required to have negative eigenvalues: D52 D53 D44 D56 D48 1 -0.27498 0.26759 -0.25150 0.24958 -0.23752 D58 D16 D19 D21 D46 1 0.22590 0.21710 -0.21629 -0.21461 -0.21403 RFO step: Lambda0=1.304863092D-07 Lambda=-4.92790285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01998898 RMS(Int)= 0.00033455 Iteration 2 RMS(Cart)= 0.00065319 RMS(Int)= 0.00006538 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08297 0.00000 0.00000 0.00026 0.00026 2.08323 R2 2.63496 0.00000 0.00000 -0.00013 -0.00010 2.63486 R3 2.81506 0.00012 0.00000 -0.00007 -0.00005 2.81501 R4 4.58186 -0.00002 0.00000 -0.01819 -0.01815 4.56372 R5 2.07776 0.00000 0.00000 0.00022 0.00022 2.07798 R6 2.63947 0.00001 0.00000 -0.00094 -0.00089 2.63858 R7 2.07778 -0.00001 0.00000 0.00003 0.00003 2.07782 R8 2.63425 0.00001 0.00000 -0.00021 -0.00020 2.63405 R9 2.08308 -0.00002 0.00000 -0.00079 -0.00079 2.08229 R10 2.81530 0.00016 0.00000 -0.00154 -0.00153 2.81377 R11 4.57682 0.00026 0.00000 -0.00406 -0.00401 4.57281 R12 2.87607 -0.00025 0.00000 -0.00099 -0.00103 2.87504 R13 2.12809 0.00000 0.00000 -0.00054 -0.00054 2.12755 R14 2.12399 0.00004 0.00000 0.00095 0.00093 2.12492 R15 2.12389 0.00012 0.00000 0.00228 0.00227 2.12616 R16 2.12763 0.00000 0.00000 0.00030 0.00030 2.12794 R17 4.57764 -0.00022 0.00000 -0.09363 -0.09368 4.48395 R18 4.53095 0.00038 0.00000 0.07031 0.07027 4.60121 R19 2.30634 0.00023 0.00000 0.00080 0.00080 2.30715 R20 2.66346 0.00013 0.00000 0.00074 0.00073 2.66419 R21 2.81186 0.00003 0.00000 0.00356 0.00355 2.81541 R22 2.66393 0.00000 0.00000 -0.00026 -0.00026 2.66367 R23 2.66495 0.00003 0.00000 0.00038 0.00039 2.66534 R24 2.06535 -0.00035 0.00000 -0.00484 -0.00487 2.06048 R25 2.81350 -0.00020 0.00000 -0.00264 -0.00263 2.81087 R26 2.30642 -0.00006 0.00000 0.00007 0.00007 2.30649 R27 2.06481 0.00004 0.00000 0.00288 0.00286 2.06767 A1 2.10157 0.00002 0.00000 -0.00168 -0.00164 2.09993 A2 2.02164 0.00002 0.00000 -0.00112 -0.00105 2.02059 A3 2.08934 -0.00005 0.00000 0.00453 0.00440 2.09374 A4 2.10766 0.00002 0.00000 -0.00051 -0.00050 2.10716 A5 2.06214 -0.00004 0.00000 0.00096 0.00094 2.06308 A6 2.10108 0.00000 0.00000 -0.00067 -0.00066 2.10043 A7 2.10113 0.00000 0.00000 -0.00032 -0.00029 2.10084 A8 2.06184 0.00001 0.00000 0.00040 0.00035 2.06219 A9 2.10787 -0.00003 0.00000 -0.00050 -0.00048 2.10739 A10 2.10295 0.00003 0.00000 0.00143 0.00148 2.10443 A11 2.09289 -0.00016 0.00000 -0.00710 -0.00723 2.08566 A12 2.02123 0.00007 0.00000 0.00385 0.00392 2.02515 A13 1.98159 -0.00004 0.00000 -0.00121 -0.00146 1.98013 A14 1.87414 -0.00009 0.00000 0.00314 0.00322 1.87736 A15 1.92138 0.00034 0.00000 -0.00028 -0.00019 1.92119 A16 1.90591 0.00009 0.00000 0.00258 0.00266 1.90856 A17 1.92169 -0.00030 0.00000 -0.00192 -0.00186 1.91982 A18 1.85412 0.00002 0.00000 -0.00222 -0.00226 1.85186 A19 1.98169 0.00007 0.00000 0.00288 0.00268 1.98437 A20 1.91665 0.00044 0.00000 -0.00320 -0.00321 1.91345 A21 1.87487 -0.00010 0.00000 -0.00028 -0.00019 1.87468 A22 1.92217 -0.00049 0.00000 0.00247 0.00256 1.92473 A23 1.90563 0.00008 0.00000 -0.00187 -0.00184 1.90379 A24 1.85814 0.00000 0.00000 -0.00025 -0.00026 1.85788 A25 1.88200 -0.00022 0.00000 -0.02117 -0.02151 1.86050 A26 1.56815 -0.00020 0.00000 -0.01220 -0.01205 1.55610 A27 1.53688 -0.00006 0.00000 0.01842 0.01855 1.55543 A28 1.60735 0.00013 0.00000 -0.00656 -0.00671 1.60064 A29 2.02665 0.00006 0.00000 -0.00769 -0.00765 2.01899 A30 2.35293 0.00007 0.00000 0.00793 0.00789 2.36082 A31 1.90357 -0.00014 0.00000 -0.00021 -0.00020 1.90337 A32 1.88315 0.00010 0.00000 0.00144 0.00143 1.88458 A33 1.86793 -0.00001 0.00000 -0.00357 -0.00357 1.86437 A34 2.10332 -0.00016 0.00000 -0.00236 -0.00236 2.10096 A35 2.19698 0.00019 0.00000 0.00311 0.00309 2.20007 A36 1.90381 -0.00007 0.00000 -0.00202 -0.00201 1.90180 A37 2.02619 0.00004 0.00000 0.00119 0.00119 2.02738 A38 2.35316 0.00003 0.00000 0.00083 0.00082 2.35399 A39 1.86613 0.00011 0.00000 0.00432 0.00429 1.87043 A40 2.19859 -0.00008 0.00000 -0.00166 -0.00173 2.19686 A41 2.09783 0.00008 0.00000 0.00526 0.00522 2.10305 D1 -0.01921 -0.00004 0.00000 0.00369 0.00370 -0.01550 D2 2.95510 -0.00011 0.00000 0.00213 0.00220 2.95730 D3 2.71121 -0.00006 0.00000 0.00825 0.00826 2.71947 D4 -0.59767 -0.00012 0.00000 0.00669 0.00676 -0.59091 D5 -2.95695 0.00017 0.00000 -0.02787 -0.02783 -2.98478 D6 1.21767 0.00015 0.00000 -0.03253 -0.03249 1.18518 D7 -0.79359 0.00000 0.00000 -0.03149 -0.03149 -0.82508 D8 0.57764 0.00018 0.00000 -0.03202 -0.03198 0.54566 D9 -1.53092 0.00016 0.00000 -0.03668 -0.03665 -1.56756 D10 2.74101 0.00002 0.00000 -0.03564 -0.03565 2.70536 D11 -2.97385 0.00003 0.00000 0.00758 0.00753 -2.96632 D12 0.00079 -0.00012 0.00000 0.00474 0.00472 0.00552 D13 0.00111 -0.00003 0.00000 0.00604 0.00604 0.00715 D14 2.97576 -0.00018 0.00000 0.00321 0.00324 2.97899 D15 -2.94922 0.00009 0.00000 0.00181 0.00176 -2.94746 D16 0.59087 0.00023 0.00000 0.00621 0.00614 0.59701 D17 0.02475 -0.00006 0.00000 -0.00102 -0.00103 0.02372 D18 -2.71834 0.00009 0.00000 0.00339 0.00334 -2.71500 D19 -0.55973 -0.00017 0.00000 -0.03144 -0.03144 -0.59117 D20 -2.72017 0.00008 0.00000 -0.03431 -0.03428 -2.75445 D21 1.54905 -0.00009 0.00000 -0.03219 -0.03221 1.51684 D22 2.96240 -0.00003 0.00000 -0.02685 -0.02686 2.93554 D23 0.80196 0.00022 0.00000 -0.02971 -0.02970 0.77226 D24 -1.21201 0.00005 0.00000 -0.02759 -0.02763 -1.23964 D25 -0.01132 -0.00001 0.00000 0.04190 0.04191 0.03059 D26 2.14612 0.00025 0.00000 0.04169 0.04163 2.18775 D27 -2.10270 0.00001 0.00000 0.04170 0.04170 -2.06100 D28 2.07927 -0.00009 0.00000 0.04691 0.04691 2.12619 D29 -2.04647 0.00017 0.00000 0.04670 0.04663 -1.99984 D30 -0.01211 -0.00007 0.00000 0.04671 0.04671 0.03460 D31 -2.17452 -0.00019 0.00000 0.04464 0.04466 -2.12985 D32 -0.01708 0.00007 0.00000 0.04442 0.04438 0.02730 D33 2.01729 -0.00017 0.00000 0.04443 0.04445 2.06174 D34 0.73685 -0.00004 0.00000 0.03473 0.03456 0.77142 D35 -1.45796 -0.00010 0.00000 0.03158 0.03161 -1.42635 D36 2.76141 0.00006 0.00000 0.03265 0.03259 2.79399 D37 -2.41844 -0.00007 0.00000 -0.04248 -0.04257 -2.46100 D38 1.83771 -0.00015 0.00000 -0.03491 -0.03489 1.80283 D39 -0.06498 -0.00001 0.00000 -0.03535 -0.03527 -0.10025 D40 -1.61496 -0.00014 0.00000 -0.00330 -0.00322 -1.61818 D41 3.11702 0.00012 0.00000 0.00092 0.00089 3.11791 D42 -0.01721 -0.00002 0.00000 -0.00389 -0.00392 -0.02112 D43 1.55733 0.00004 0.00000 0.02299 0.02307 1.58040 D44 -2.05359 0.00014 0.00000 0.01859 0.01871 -2.03488 D45 -3.12246 -0.00012 0.00000 -0.00022 -0.00030 -3.12276 D46 -0.45019 -0.00001 0.00000 -0.00461 -0.00466 -0.45485 D47 0.00980 0.00006 0.00000 0.00576 0.00575 0.01555 D48 2.68207 0.00016 0.00000 0.00137 0.00139 2.68346 D49 0.01796 -0.00003 0.00000 0.00063 0.00067 0.01863 D50 -3.11783 -0.00012 0.00000 0.00092 0.00092 -3.11691 D51 0.00120 -0.00008 0.00000 -0.00517 -0.00515 -0.00395 D52 2.62801 0.00018 0.00000 0.01228 0.01228 2.64029 D53 -2.63871 -0.00006 0.00000 0.00158 0.00158 -2.63713 D54 -0.01191 0.00019 0.00000 0.01903 0.01902 0.00711 D55 -0.01184 0.00007 0.00000 0.00299 0.00296 -0.00887 D56 -2.67427 -0.00011 0.00000 -0.01082 -0.01090 -2.68517 D57 3.12241 0.00018 0.00000 0.00262 0.00265 3.12506 D58 0.45998 0.00000 0.00000 -0.01119 -0.01122 0.44876 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.092945 0.001800 NO RMS Displacement 0.020285 0.001200 NO Predicted change in Energy=-2.598347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089223 -0.103524 -0.003772 2 1 0 -0.053455 -0.289235 1.082284 3 6 0 1.085974 0.129204 -0.717104 4 1 0 2.059584 0.145184 -0.206235 5 6 0 1.020987 0.136115 -2.111850 6 1 0 1.942676 0.150806 -2.711221 7 6 0 -0.216943 -0.083470 -2.713690 8 1 0 -0.288309 -0.268045 -3.797677 9 6 0 -1.391317 0.388705 -0.534136 10 6 0 -1.452751 0.421106 -2.053955 11 1 0 -1.550863 1.428134 -0.132053 12 1 0 -2.234089 -0.235428 -0.128426 13 1 0 -2.342198 -0.162152 -2.420797 14 1 0 -1.606163 1.483713 -2.393563 15 8 0 -2.296619 -2.658656 -3.468221 16 6 0 -1.683816 -2.506306 -2.423312 17 8 0 -2.431799 -2.695152 -1.243281 18 6 0 -0.281347 -2.158969 -2.059866 19 6 0 -1.566475 -2.512311 -0.145726 20 6 0 -0.210889 -2.166798 -0.651213 21 1 0 0.537198 -2.382573 -2.744607 22 8 0 -2.059127 -2.669183 0.959902 23 1 0 0.678304 -2.392754 -0.054999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102400 0.000000 3 C 1.394307 2.170527 0.000000 4 H 2.172606 2.512754 1.099618 0.000000 5 C 2.394574 3.396740 1.396276 2.170284 0.000000 6 H 3.394639 4.309159 2.170462 2.507719 1.099532 7 C 2.713000 3.805061 2.393570 3.394435 1.393880 8 H 3.802685 4.885655 3.396526 4.310663 2.172467 9 C 1.489639 2.205060 2.497557 3.474987 2.893475 10 C 2.517478 3.506937 2.884008 3.978278 2.490773 11 H 2.121043 2.581898 2.997068 3.832335 3.493325 12 H 2.152531 2.494770 3.391507 4.311212 3.829822 13 H 3.304746 4.186415 3.839248 4.937046 3.390491 14 H 3.245232 4.199495 3.448596 4.473675 2.966025 15 O 4.837737 5.599378 5.175204 6.121975 4.544997 16 C 3.764341 4.456757 4.186741 5.094985 3.794122 17 O 3.706829 4.105266 4.541869 5.414379 4.548870 18 C 2.913637 3.663461 2.984679 3.771608 2.639353 19 C 2.829254 2.956231 3.786761 4.496025 4.192226 20 C 2.165890 2.560281 2.637768 3.270828 2.992388 21 H 3.619205 4.401821 3.274285 3.892370 2.641633 22 O 3.375174 3.114779 4.531554 5.122921 5.176143 23 H 2.415014 2.500735 2.639100 2.893429 3.277689 6 7 8 9 10 6 H 0.000000 7 C 2.172291 0.000000 8 H 2.516568 1.101902 0.000000 9 C 3.988961 2.520429 3.506943 0.000000 10 C 3.469003 1.488982 2.207129 1.521406 0.000000 11 H 4.526421 3.275536 4.231768 1.125850 2.171967 12 H 4.925990 3.282614 4.153375 1.124458 2.179263 13 H 4.306093 2.146785 2.474969 2.183371 1.125113 14 H 3.804183 2.118602 2.603254 2.168565 1.126056 15 O 5.141765 3.394989 3.139565 4.326065 3.492449 16 C 4.504951 2.847134 2.974245 3.469241 2.959655 17 O 5.421287 3.726737 4.124359 3.331015 3.365531 18 C 3.271942 2.177000 2.568195 3.170256 2.833550 19 C 5.097852 3.783509 4.472939 2.932138 3.501316 20 C 3.775283 2.931570 3.675798 2.817394 3.194864 21 H 2.897325 2.419827 2.502328 4.035509 3.506781 22 O 6.119143 4.855392 5.615676 3.468255 4.359004 23 H 3.888939 3.633579 4.410937 3.499916 4.056480 11 12 13 14 15 11 H 0.000000 12 H 1.798401 0.000000 13 H 2.897166 2.296088 0.000000 14 H 2.262869 2.912144 1.803153 0.000000 15 O 5.328041 4.126763 2.707712 4.334840 0.000000 16 C 4.554927 3.275087 2.434858 3.990886 1.220890 17 O 4.360317 2.707810 2.794756 4.412226 2.229341 18 C 4.265611 3.353158 2.892171 3.890452 2.508879 19 C 3.940499 2.372806 3.361687 4.585036 3.404923 20 C 3.871510 2.845494 3.419431 4.278879 3.539453 21 H 5.070200 4.374319 3.650486 4.434569 2.937747 22 O 4.270680 2.671748 4.218348 5.357000 4.434500 23 H 4.424286 3.625119 4.438019 5.070963 4.535522 16 17 18 19 20 16 C 0.000000 17 O 1.409828 0.000000 18 C 1.489851 2.361937 0.000000 19 C 2.280615 1.409555 2.332452 0.000000 20 C 2.329187 2.358419 1.410435 1.487450 0.000000 21 H 2.247542 3.341650 1.090360 3.346110 2.233493 22 O 3.407862 2.234631 3.541160 1.220544 2.502811 23 H 3.346851 3.343083 2.234967 2.249790 1.094163 21 22 23 21 H 0.000000 22 O 4.532817 0.000000 23 H 2.693326 2.932570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359794 -1.361715 0.140208 2 1 0 1.197743 -2.447932 0.044515 3 6 0 2.305002 -0.718127 -0.657583 4 1 0 2.909887 -1.284833 -1.380159 5 6 0 2.321114 0.678033 -0.665570 6 1 0 2.933426 1.222707 -1.398629 7 6 0 1.395337 1.351033 0.129985 8 1 0 1.247096 2.437414 0.020489 9 6 0 0.944454 -0.756634 1.436508 10 6 0 0.987236 0.764170 1.436167 11 1 0 1.637471 -1.149183 2.232228 12 1 0 -0.084931 -1.112314 1.716265 13 1 0 -0.011131 1.182431 1.743090 14 1 0 1.729533 1.111686 2.208326 15 8 0 -1.884597 2.226479 0.090275 16 6 0 -1.419990 1.147593 -0.242467 17 8 0 -2.080078 0.013203 0.272368 18 6 0 -0.282771 0.702946 -1.096093 19 6 0 -1.435150 -1.132958 -0.234809 20 6 0 -0.296675 -0.707415 -1.092303 21 1 0 0.082679 1.338953 -1.902832 22 8 0 -1.907306 -2.207955 0.098626 23 1 0 0.063968 -1.354303 -1.897701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225216 0.8776234 0.6730088 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4185167529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503111864641E-01 A.U. after 19 cycles Convg = 0.4107D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189356 0.000717014 0.000404666 2 1 -0.000079648 -0.000192361 0.000002585 3 6 -0.000265122 0.000144811 0.000895308 4 1 -0.000050037 0.000016039 0.000042328 5 6 0.000179529 -0.000523047 -0.001031432 6 1 0.000060006 0.000099864 -0.000003070 7 6 0.000742323 0.000284854 0.000914342 8 1 -0.000037684 -0.000008034 -0.000034274 9 6 -0.000146735 -0.000190453 0.000097581 10 6 -0.001315673 -0.000567534 -0.001121811 11 1 0.000298793 0.000186048 -0.000275483 12 1 -0.000283148 0.000597083 -0.000019131 13 1 -0.000132918 0.000585365 0.000884877 14 1 -0.000062631 -0.000052053 -0.000202008 15 8 0.001393030 0.000415526 0.000117000 16 6 -0.000391293 0.000718704 -0.000166694 17 8 0.000211998 -0.000100589 0.000857296 18 6 -0.002708822 -0.001177415 0.001050511 19 6 -0.000211568 -0.000905415 -0.000526207 20 6 0.002413897 0.000319227 -0.000441055 21 1 0.001089203 -0.000298867 -0.000878765 22 8 -0.000000788 0.000117181 -0.000079069 23 1 -0.000892070 -0.000185948 -0.000487496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708822 RMS 0.000697383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001422962 RMS 0.000465423 Search for a saddle point. Step number 29 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05669 0.00188 0.00976 0.01249 0.01446 Eigenvalues --- 0.01574 0.01971 0.02026 0.02650 0.02909 Eigenvalues --- 0.02968 0.03307 0.03644 0.04227 0.04681 Eigenvalues --- 0.04944 0.05615 0.06215 0.07340 0.08308 Eigenvalues --- 0.08792 0.09499 0.09971 0.10389 0.10477 Eigenvalues --- 0.10792 0.11288 0.11450 0.12141 0.12405 Eigenvalues --- 0.14319 0.16282 0.16605 0.18191 0.21115 Eigenvalues --- 0.22007 0.24797 0.25710 0.28191 0.30835 Eigenvalues --- 0.32563 0.33289 0.34875 0.35315 0.35628 Eigenvalues --- 0.36566 0.36679 0.37025 0.39421 0.40198 Eigenvalues --- 0.42326 0.45872 0.47352 0.47957 0.51113 Eigenvalues --- 0.68840 0.69711 0.72342 0.83984 0.94063 Eigenvalues --- 1.19979 1.22619 1.86604 Eigenvectors required to have negative eigenvalues: D52 D53 D56 D44 D48 1 -0.27483 0.26836 0.25075 -0.25074 -0.23701 D58 D16 D19 D21 D46 1 0.22690 0.21686 -0.21494 -0.21368 -0.21357 RFO step: Lambda0=3.830748259D-07 Lambda=-1.82341094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01457063 RMS(Int)= 0.00016463 Iteration 2 RMS(Cart)= 0.00029346 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08323 0.00003 0.00000 -0.00017 -0.00017 2.08306 R2 2.63486 -0.00020 0.00000 0.00015 0.00016 2.63502 R3 2.81501 0.00016 0.00000 0.00016 0.00017 2.81518 R4 4.56372 0.00066 0.00000 0.01664 0.01667 4.58038 R5 2.07798 -0.00002 0.00000 -0.00019 -0.00019 2.07779 R6 2.63858 0.00093 0.00000 0.00077 0.00079 2.63937 R7 2.07782 0.00005 0.00000 -0.00005 -0.00005 2.07777 R8 2.63405 0.00006 0.00000 0.00025 0.00025 2.63430 R9 2.08229 0.00004 0.00000 0.00064 0.00064 2.08294 R10 2.81377 0.00047 0.00000 0.00132 0.00132 2.81509 R11 4.57281 0.00002 0.00000 0.00186 0.00188 4.57469 R12 2.87504 0.00020 0.00000 0.00109 0.00107 2.87611 R13 2.12755 0.00003 0.00000 0.00045 0.00045 2.12800 R14 2.12492 0.00009 0.00000 -0.00070 -0.00071 2.12421 R15 2.12616 -0.00081 0.00000 -0.00202 -0.00203 2.12413 R16 2.12794 0.00002 0.00000 -0.00014 -0.00014 2.12780 R17 4.48395 0.00068 0.00000 0.06671 0.06669 4.55064 R18 4.60121 -0.00006 0.00000 -0.04499 -0.04502 4.55619 R19 2.30715 -0.00085 0.00000 -0.00068 -0.00068 2.30646 R20 2.66419 0.00017 0.00000 -0.00055 -0.00056 2.66363 R21 2.81541 -0.00134 0.00000 -0.00332 -0.00333 2.81208 R22 2.66367 -0.00014 0.00000 0.00011 0.00010 2.66378 R23 2.66534 -0.00111 0.00000 -0.00042 -0.00041 2.66493 R24 2.06048 0.00142 0.00000 0.00434 0.00433 2.06481 R25 2.81087 0.00055 0.00000 0.00237 0.00238 2.81325 R26 2.30649 -0.00009 0.00000 -0.00006 -0.00006 2.30644 R27 2.06767 -0.00124 0.00000 -0.00279 -0.00280 2.06487 A1 2.09993 0.00012 0.00000 0.00138 0.00139 2.10133 A2 2.02059 0.00009 0.00000 0.00074 0.00078 2.02137 A3 2.09374 -0.00020 0.00000 -0.00318 -0.00324 2.09051 A4 2.10716 -0.00010 0.00000 0.00028 0.00028 2.10744 A5 2.06308 0.00004 0.00000 -0.00068 -0.00069 2.06239 A6 2.10043 0.00005 0.00000 0.00051 0.00052 2.10095 A7 2.10084 0.00004 0.00000 0.00027 0.00028 2.10112 A8 2.06219 -0.00018 0.00000 -0.00036 -0.00038 2.06181 A9 2.10739 0.00016 0.00000 0.00052 0.00053 2.10791 A10 2.10443 -0.00007 0.00000 -0.00115 -0.00113 2.10329 A11 2.08566 0.00036 0.00000 0.00545 0.00539 2.09105 A12 2.02515 -0.00024 0.00000 -0.00311 -0.00308 2.02208 A13 1.98013 0.00061 0.00000 0.00178 0.00165 1.98178 A14 1.87736 -0.00019 0.00000 -0.00273 -0.00270 1.87467 A15 1.92119 -0.00013 0.00000 0.00029 0.00033 1.92151 A16 1.90856 -0.00031 0.00000 -0.00269 -0.00265 1.90591 A17 1.91982 -0.00023 0.00000 0.00113 0.00115 1.92098 A18 1.85186 0.00023 0.00000 0.00214 0.00212 1.85398 A19 1.98437 -0.00058 0.00000 -0.00257 -0.00266 1.98171 A20 1.91345 0.00090 0.00000 0.00474 0.00474 1.91819 A21 1.87468 0.00020 0.00000 -0.00068 -0.00065 1.87403 A22 1.92473 -0.00054 0.00000 -0.00275 -0.00271 1.92202 A23 1.90379 0.00011 0.00000 0.00136 0.00138 1.90517 A24 1.85788 -0.00004 0.00000 0.00011 0.00011 1.85799 A25 1.86050 -0.00049 0.00000 0.01182 0.01161 1.87211 A26 1.55610 -0.00012 0.00000 0.00691 0.00702 1.56312 A27 1.55543 -0.00037 0.00000 -0.01392 -0.01386 1.54157 A28 1.60064 0.00062 0.00000 0.00733 0.00726 1.60789 A29 2.01899 0.00125 0.00000 0.00725 0.00726 2.02625 A30 2.36082 -0.00142 0.00000 -0.00735 -0.00738 2.35344 A31 1.90337 0.00017 0.00000 0.00009 0.00010 1.90347 A32 1.88458 -0.00063 0.00000 -0.00125 -0.00127 1.88331 A33 1.86437 0.00081 0.00000 0.00333 0.00333 1.86769 A34 2.10096 -0.00034 0.00000 0.00260 0.00259 2.10355 A35 2.20007 -0.00028 0.00000 -0.00226 -0.00228 2.19780 A36 1.90180 0.00033 0.00000 0.00184 0.00185 1.90365 A37 2.02738 -0.00018 0.00000 -0.00106 -0.00106 2.02631 A38 2.35399 -0.00015 0.00000 -0.00077 -0.00077 2.35321 A39 1.87043 -0.00067 0.00000 -0.00393 -0.00394 1.86648 A40 2.19686 0.00050 0.00000 0.00200 0.00195 2.19881 A41 2.10305 0.00014 0.00000 -0.00418 -0.00420 2.09885 D1 -0.01550 0.00003 0.00000 -0.00282 -0.00282 -0.01832 D2 2.95730 0.00001 0.00000 -0.00203 -0.00200 2.95530 D3 2.71947 0.00008 0.00000 -0.00564 -0.00563 2.71384 D4 -0.59091 0.00006 0.00000 -0.00485 -0.00482 -0.59572 D5 -2.98478 0.00007 0.00000 0.01936 0.01938 -2.96540 D6 1.18518 0.00021 0.00000 0.02353 0.02355 1.20873 D7 -0.82508 0.00011 0.00000 0.02236 0.02236 -0.80272 D8 0.54566 0.00002 0.00000 0.02186 0.02188 0.56754 D9 -1.56756 0.00015 0.00000 0.02603 0.02605 -1.54152 D10 2.70536 0.00005 0.00000 0.02486 0.02486 2.73022 D11 -2.96632 0.00006 0.00000 -0.00587 -0.00590 -2.97222 D12 0.00552 0.00017 0.00000 -0.00299 -0.00300 0.00252 D13 0.00715 0.00003 0.00000 -0.00511 -0.00511 0.00205 D14 2.97899 0.00013 0.00000 -0.00222 -0.00221 2.97679 D15 -2.94746 0.00007 0.00000 -0.00100 -0.00102 -2.94848 D16 0.59701 -0.00001 0.00000 -0.00368 -0.00372 0.59329 D17 0.02372 0.00016 0.00000 0.00187 0.00186 0.02558 D18 -2.71500 0.00008 0.00000 -0.00081 -0.00083 -2.71583 D19 -0.59117 0.00005 0.00000 0.02092 0.02091 -0.57026 D20 -2.75445 0.00048 0.00000 0.02274 0.02276 -2.73169 D21 1.51684 -0.00004 0.00000 0.02054 0.02054 1.53738 D22 2.93554 -0.00006 0.00000 0.01803 0.01801 2.95355 D23 0.77226 0.00038 0.00000 0.01985 0.01986 0.79212 D24 -1.23964 -0.00015 0.00000 0.01765 0.01764 -1.22200 D25 0.03059 -0.00011 0.00000 -0.02841 -0.02840 0.00219 D26 2.18775 0.00023 0.00000 -0.02618 -0.02621 2.16154 D27 -2.06100 -0.00006 0.00000 -0.02682 -0.02682 -2.08782 D28 2.12619 -0.00017 0.00000 -0.03262 -0.03261 2.09357 D29 -1.99984 0.00017 0.00000 -0.03039 -0.03042 -2.03026 D30 0.03460 -0.00013 0.00000 -0.03103 -0.03103 0.00356 D31 -2.12985 -0.00020 0.00000 -0.03094 -0.03093 -2.16078 D32 0.02730 0.00014 0.00000 -0.02871 -0.02874 -0.00144 D33 2.06174 -0.00015 0.00000 -0.02936 -0.02935 2.03239 D34 0.77142 -0.00132 0.00000 -0.02610 -0.02616 0.74525 D35 -1.42635 -0.00084 0.00000 -0.02425 -0.02422 -1.45057 D36 2.79399 -0.00065 0.00000 -0.02447 -0.02448 2.76951 D37 -2.46100 0.00006 0.00000 0.03334 0.03330 -2.42771 D38 1.80283 -0.00121 0.00000 0.02593 0.02592 1.82875 D39 -0.10025 -0.00136 0.00000 0.02624 0.02630 -0.07396 D40 -1.61818 -0.00023 0.00000 0.00105 0.00109 -1.61709 D41 3.11791 0.00011 0.00000 0.00027 0.00026 3.11817 D42 -0.02112 0.00029 0.00000 0.00400 0.00399 -0.01714 D43 1.58040 -0.00052 0.00000 -0.01784 -0.01781 1.56258 D44 -2.03488 -0.00021 0.00000 -0.01176 -0.01170 -2.04658 D45 -3.12276 -0.00012 0.00000 -0.00091 -0.00097 -3.12373 D46 -0.45485 0.00018 0.00000 0.00517 0.00514 -0.44971 D47 0.01555 -0.00035 0.00000 -0.00564 -0.00565 0.00990 D48 2.68346 -0.00004 0.00000 0.00044 0.00046 2.68392 D49 0.01863 -0.00012 0.00000 -0.00089 -0.00088 0.01775 D50 -3.11691 -0.00023 0.00000 -0.00241 -0.00242 -3.11933 D51 -0.00395 0.00027 0.00000 0.00493 0.00493 0.00098 D52 2.64029 0.00019 0.00000 -0.00905 -0.00905 2.63123 D53 -2.63713 -0.00007 0.00000 -0.00345 -0.00345 -2.64057 D54 0.00711 -0.00015 0.00000 -0.01743 -0.01743 -0.01032 D55 -0.00887 -0.00011 0.00000 -0.00268 -0.00269 -0.01156 D56 -2.68517 -0.00017 0.00000 0.00828 0.00823 -2.67694 D57 3.12506 0.00003 0.00000 -0.00076 -0.00074 3.12432 D58 0.44876 -0.00003 0.00000 0.01021 0.01018 0.45894 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.065561 0.001800 NO RMS Displacement 0.014463 0.001200 NO Predicted change in Energy=-9.338127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089142 -0.101885 0.000625 2 1 0 -0.053532 -0.288998 1.086353 3 6 0 1.085689 0.126512 -0.714874 4 1 0 2.060182 0.140423 -0.205848 5 6 0 1.017413 0.132555 -2.109884 6 1 0 1.937470 0.149336 -2.711656 7 6 0 -0.222331 -0.087111 -2.708260 8 1 0 -0.295575 -0.271429 -3.792511 9 6 0 -1.387487 0.401524 -0.528692 10 6 0 -1.461611 0.411374 -2.048828 11 1 0 -1.523748 1.451223 -0.144449 12 1 0 -2.236837 -0.200734 -0.105076 13 1 0 -2.347352 -0.186881 -2.396704 14 1 0 -1.630183 1.466578 -2.403740 15 8 0 -2.278663 -2.651149 -3.483095 16 6 0 -1.677613 -2.502770 -2.431234 17 8 0 -2.429881 -2.694982 -1.254827 18 6 0 -0.277196 -2.160743 -2.062102 19 6 0 -1.567663 -2.513456 -0.154541 20 6 0 -0.208710 -2.166346 -0.653558 21 1 0 0.546589 -2.382279 -2.744881 22 8 0 -2.064905 -2.670712 0.948942 23 1 0 0.674426 -2.401641 -0.054677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102309 0.000000 3 C 1.394393 2.171381 0.000000 4 H 2.172773 2.514354 1.099518 0.000000 5 C 2.394509 3.397140 1.396692 2.170894 0.000000 6 H 3.395104 4.310580 2.170987 2.508826 1.099507 7 C 2.712197 3.803727 2.393771 3.394658 1.394013 8 H 3.802530 4.884896 3.396777 4.310842 2.172182 9 C 1.489730 2.205591 2.495375 3.472582 2.890684 10 C 2.519397 3.507502 2.889518 3.984095 2.495401 11 H 2.119265 2.589359 2.981511 3.816612 3.472653 12 H 2.152565 2.488798 3.393836 4.311718 3.836728 13 H 3.294529 4.171777 3.835693 4.932883 3.392042 14 H 3.258198 4.212912 3.467565 4.495355 2.979217 15 O 4.840357 5.604536 5.166944 6.112185 4.527564 16 C 3.768478 4.462269 4.182685 5.090179 3.783037 17 O 3.712057 4.113018 4.540001 5.412998 4.539815 18 C 2.920463 3.669635 2.983959 3.768870 2.633916 19 C 2.832980 2.963212 3.784664 4.495216 4.184179 20 C 2.168929 2.564334 2.633710 3.266420 2.984830 21 H 3.625211 4.406850 3.271939 3.886088 2.636150 22 O 3.376657 3.120427 4.529789 5.123706 5.168694 23 H 2.423834 2.509010 2.645100 2.899183 3.280802 6 7 8 9 10 6 H 0.000000 7 C 2.172708 0.000000 8 H 2.516302 1.102242 0.000000 9 C 3.985507 2.519299 3.506800 0.000000 10 C 3.473003 1.489682 2.205967 1.521973 0.000000 11 H 4.501720 3.260872 4.217143 1.126090 2.170669 12 H 4.933725 3.293587 4.167814 1.124082 2.180327 13 H 4.309517 2.150055 2.482986 2.181061 1.124040 14 H 3.815506 2.118662 2.594327 2.170033 1.125982 15 O 5.119923 3.376857 3.113108 4.340680 3.479044 16 C 4.492341 2.833725 2.956685 3.484072 2.947054 17 O 5.411677 3.713050 4.107154 3.346969 3.349244 18 C 3.265445 2.172667 2.562061 3.185797 2.831748 19 C 5.090702 3.770749 4.458667 2.944412 3.486288 20 C 3.768851 2.923218 3.667598 2.828262 3.187661 21 H 2.888724 2.420821 2.502489 4.049901 3.510250 22 O 6.113235 4.842024 5.600755 3.475763 4.341640 23 H 3.893880 3.633556 4.410227 3.511967 4.056149 11 12 13 14 15 11 H 0.000000 12 H 1.799725 0.000000 13 H 2.904197 2.294333 0.000000 14 H 2.261849 2.903759 1.802306 0.000000 15 O 5.342838 4.173404 2.693990 4.305951 0.000000 16 C 4.570243 3.320107 2.411034 3.969727 1.220529 17 O 4.386916 2.753265 2.757039 4.390683 2.233824 18 C 4.275229 3.392901 2.879867 3.886482 2.503116 19 C 3.964935 2.408095 3.323877 4.572032 3.406428 20 C 3.882696 2.877110 3.395678 4.275729 3.539212 21 H 5.073882 4.413068 3.649096 4.434908 2.932457 22 O 4.298686 2.690966 4.176426 5.342904 4.437232 23 H 4.436732 3.649929 4.418303 5.078626 4.531782 16 17 18 19 20 16 C 0.000000 17 O 1.409534 0.000000 18 C 1.488089 2.360329 0.000000 19 C 2.279371 1.409610 2.329914 0.000000 20 C 2.330448 2.361054 1.410219 1.488709 0.000000 21 H 2.249438 3.343265 1.092652 3.346211 2.233995 22 O 3.406433 2.233918 3.538694 1.220514 2.503567 23 H 3.345197 3.341127 2.234586 2.247096 1.092681 21 22 23 21 H 0.000000 22 O 4.532927 0.000000 23 H 2.693310 2.929775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372787 -1.356804 0.133599 2 1 0 1.219340 -2.443675 0.032352 3 6 0 2.307268 -0.698752 -0.665179 4 1 0 2.915159 -1.254766 -1.393365 5 6 0 2.307873 0.697941 -0.664721 6 1 0 2.914689 1.254060 -1.393707 7 6 0 1.375946 1.355390 0.136869 8 1 0 1.216637 2.441220 0.034246 9 6 0 0.965010 -0.762728 1.437474 10 6 0 0.968384 0.759240 1.439807 11 1 0 1.685939 -1.135874 2.217924 12 1 0 -0.048232 -1.146580 1.736735 13 1 0 -0.043152 1.147747 1.738674 14 1 0 1.693850 1.125961 2.218941 15 8 0 -1.888031 2.220147 0.094301 16 6 0 -1.424762 1.140721 -0.237228 17 8 0 -2.078844 0.001789 0.274432 18 6 0 -0.290457 0.704846 -1.096165 19 6 0 -1.427317 -1.138648 -0.237344 20 6 0 -0.290964 -0.705372 -1.095963 21 1 0 0.072728 1.345682 -1.903206 22 8 0 -1.892217 -2.217083 0.095075 23 1 0 0.063160 -1.347610 -1.905951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206962 0.8795931 0.6744427 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4943053605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504052994613E-01 A.U. after 14 cycles Convg = 0.5875D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261974 0.000303313 -0.000173355 2 1 -0.000052465 -0.000243368 -0.000061445 3 6 -0.000104117 0.000107238 0.000330712 4 1 -0.000001069 -0.000033009 0.000008568 5 6 -0.000133568 0.000248481 -0.000224048 6 1 -0.000004291 -0.000000558 -0.000008629 7 6 0.000203246 -0.000078661 0.000128437 8 1 0.000037783 0.000098063 -0.000011508 9 6 -0.000134905 -0.000077599 0.000092071 10 6 0.000262480 -0.000269019 -0.000132389 11 1 0.000131804 0.000043037 -0.000074450 12 1 -0.000202177 0.000123484 -0.000113831 13 1 -0.000416049 0.000391765 0.000254477 14 1 -0.000097597 -0.000032272 -0.000056703 15 8 -0.000048886 0.000186243 -0.000039568 16 6 0.000267391 -0.000316542 -0.000115635 17 8 0.000073245 0.000082127 0.000100643 18 6 0.000256703 -0.000017296 0.000312043 19 6 0.000100567 -0.000020485 0.000049933 20 6 -0.000268232 -0.000602563 -0.000166961 21 1 -0.000188344 -0.000187846 -0.000043932 22 8 -0.000010034 0.000084557 -0.000016084 23 1 0.000066541 0.000210906 -0.000038344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602563 RMS 0.000182608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000377940 RMS 0.000108769 Search for a saddle point. Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05683 0.00155 0.00997 0.01259 0.01514 Eigenvalues --- 0.01650 0.01962 0.02051 0.02670 0.02913 Eigenvalues --- 0.02973 0.03279 0.03635 0.04205 0.04688 Eigenvalues --- 0.04885 0.05610 0.06217 0.07295 0.08133 Eigenvalues --- 0.08792 0.09516 0.09925 0.10333 0.10455 Eigenvalues --- 0.10790 0.11290 0.11456 0.12109 0.12249 Eigenvalues --- 0.14312 0.16257 0.16594 0.18163 0.21124 Eigenvalues --- 0.22024 0.24759 0.25692 0.28159 0.30810 Eigenvalues --- 0.32561 0.33288 0.34870 0.35310 0.35622 Eigenvalues --- 0.36562 0.36680 0.37015 0.39394 0.40171 Eigenvalues --- 0.42300 0.45867 0.47226 0.47919 0.51116 Eigenvalues --- 0.68834 0.69579 0.72262 0.83722 0.94009 Eigenvalues --- 1.19973 1.22592 1.87076 Eigenvectors required to have negative eigenvalues: D52 D53 D44 D56 D48 1 -0.27343 0.27121 -0.25149 0.24788 -0.23975 D58 D16 D19 D21 D46 1 0.22194 0.21792 -0.21758 -0.21572 -0.21380 RFO step: Lambda0=8.694290429D-07 Lambda=-1.12774344D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454308 RMS(Int)= 0.00001570 Iteration 2 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08306 -0.00002 0.00000 -0.00008 -0.00008 2.08299 R2 2.63502 -0.00017 0.00000 0.00022 0.00022 2.63524 R3 2.81518 0.00009 0.00000 0.00016 0.00015 2.81534 R4 4.58038 0.00016 0.00000 -0.00180 -0.00180 4.57858 R5 2.07779 0.00000 0.00000 -0.00004 -0.00004 2.07775 R6 2.63937 0.00017 0.00000 -0.00015 -0.00015 2.63921 R7 2.07777 0.00000 0.00000 0.00001 0.00001 2.07777 R8 2.63430 -0.00010 0.00000 0.00016 0.00016 2.63447 R9 2.08294 -0.00001 0.00000 -0.00003 -0.00003 2.08290 R10 2.81509 0.00016 0.00000 -0.00014 -0.00014 2.81495 R11 4.57469 0.00027 0.00000 0.00572 0.00572 4.58041 R12 2.87611 -0.00017 0.00000 -0.00017 -0.00018 2.87593 R13 2.12800 0.00000 0.00000 0.00009 0.00009 2.12809 R14 2.12421 0.00004 0.00000 -0.00022 -0.00021 2.12399 R15 2.12413 0.00003 0.00000 0.00037 0.00037 2.12450 R16 2.12780 0.00000 0.00000 0.00008 0.00008 2.12787 R17 4.55064 -0.00001 0.00000 0.02292 0.02292 4.57357 R18 4.55619 0.00021 0.00000 -0.01153 -0.01154 4.54466 R19 2.30646 0.00004 0.00000 0.00008 0.00008 2.30654 R20 2.66363 0.00008 0.00000 0.00013 0.00013 2.66376 R21 2.81208 -0.00013 0.00000 0.00042 0.00042 2.81250 R22 2.66378 -0.00002 0.00000 0.00002 0.00002 2.66380 R23 2.66493 -0.00019 0.00000 0.00018 0.00018 2.66511 R24 2.06481 -0.00019 0.00000 -0.00077 -0.00077 2.06404 R25 2.81325 -0.00014 0.00000 -0.00060 -0.00060 2.81265 R26 2.30644 -0.00002 0.00000 0.00002 0.00002 2.30646 R27 2.06487 -0.00008 0.00000 0.00069 0.00069 2.06556 A1 2.10133 0.00002 0.00000 0.00041 0.00041 2.10174 A2 2.02137 0.00001 0.00000 0.00026 0.00027 2.02164 A3 2.09051 -0.00003 0.00000 -0.00177 -0.00179 2.08872 A4 2.10744 0.00001 0.00000 0.00039 0.00039 2.10783 A5 2.06239 -0.00002 0.00000 -0.00074 -0.00075 2.06164 A6 2.10095 0.00001 0.00000 0.00030 0.00030 2.10126 A7 2.10112 0.00001 0.00000 0.00009 0.00009 2.10121 A8 2.06181 -0.00002 0.00000 -0.00002 -0.00002 2.06179 A9 2.10791 -0.00001 0.00000 -0.00028 -0.00028 2.10763 A10 2.10329 0.00002 0.00000 -0.00003 -0.00002 2.10327 A11 2.09105 -0.00009 0.00000 -0.00007 -0.00008 2.09097 A12 2.02208 0.00003 0.00000 0.00010 0.00010 2.02218 A13 1.98178 -0.00001 0.00000 -0.00095 -0.00097 1.98081 A14 1.87467 -0.00008 0.00000 -0.00108 -0.00107 1.87360 A15 1.92151 0.00024 0.00000 0.00124 0.00125 1.92276 A16 1.90591 0.00006 0.00000 0.00007 0.00007 1.90599 A17 1.92098 -0.00023 0.00000 0.00064 0.00065 1.92163 A18 1.85398 0.00002 0.00000 0.00009 0.00009 1.85407 A19 1.98171 0.00001 0.00000 0.00036 0.00034 1.98206 A20 1.91819 0.00038 0.00000 -0.00024 -0.00023 1.91795 A21 1.87403 -0.00008 0.00000 0.00066 0.00066 1.87469 A22 1.92202 -0.00035 0.00000 0.00084 0.00084 1.92286 A23 1.90517 0.00008 0.00000 -0.00013 -0.00012 1.90505 A24 1.85799 -0.00004 0.00000 -0.00164 -0.00164 1.85634 A25 1.87211 -0.00008 0.00000 0.00380 0.00379 1.87590 A26 1.56312 -0.00015 0.00000 -0.00138 -0.00137 1.56174 A27 1.54157 -0.00001 0.00000 -0.00368 -0.00368 1.53789 A28 1.60789 0.00007 0.00000 0.00097 0.00097 1.60886 A29 2.02625 0.00007 0.00000 -0.00148 -0.00149 2.02476 A30 2.35344 0.00001 0.00000 0.00146 0.00146 2.35490 A31 1.90347 -0.00008 0.00000 0.00005 0.00005 1.90351 A32 1.88331 0.00002 0.00000 0.00022 0.00022 1.88353 A33 1.86769 0.00005 0.00000 -0.00068 -0.00068 1.86701 A34 2.10355 -0.00016 0.00000 -0.00047 -0.00047 2.10308 A35 2.19780 0.00014 0.00000 0.00026 0.00026 2.19806 A36 1.90365 -0.00007 0.00000 -0.00039 -0.00039 1.90326 A37 2.02631 0.00004 0.00000 0.00026 0.00026 2.02657 A38 2.35321 0.00003 0.00000 0.00013 0.00013 2.35334 A39 1.86648 0.00008 0.00000 0.00081 0.00081 1.86729 A40 2.19881 -0.00004 0.00000 -0.00142 -0.00142 2.19739 A41 2.09885 0.00007 0.00000 0.00073 0.00073 2.09958 D1 -0.01832 -0.00004 0.00000 -0.00137 -0.00137 -0.01969 D2 2.95530 -0.00010 0.00000 -0.00169 -0.00169 2.95361 D3 2.71384 -0.00005 0.00000 -0.00440 -0.00440 2.70945 D4 -0.59572 -0.00010 0.00000 -0.00471 -0.00471 -0.60043 D5 -2.96540 0.00016 0.00000 0.00823 0.00823 -2.95717 D6 1.20873 0.00014 0.00000 0.00949 0.00949 1.21822 D7 -0.80272 0.00004 0.00000 0.00933 0.00933 -0.79339 D8 0.56754 0.00016 0.00000 0.01106 0.01106 0.57860 D9 -1.54152 0.00015 0.00000 0.01232 0.01232 -1.52920 D10 2.73022 0.00004 0.00000 0.01216 0.01216 2.74238 D11 -2.97222 0.00003 0.00000 -0.00018 -0.00018 -2.97240 D12 0.00252 -0.00008 0.00000 -0.00160 -0.00160 0.00092 D13 0.00205 -0.00002 0.00000 -0.00049 -0.00049 0.00156 D14 2.97679 -0.00013 0.00000 -0.00190 -0.00190 2.97489 D15 -2.94848 0.00006 0.00000 0.00133 0.00133 -2.94714 D16 0.59329 0.00017 0.00000 0.00130 0.00130 0.59459 D17 0.02558 -0.00005 0.00000 -0.00005 -0.00005 0.02553 D18 -2.71583 0.00006 0.00000 -0.00008 -0.00008 -2.71592 D19 -0.57026 -0.00011 0.00000 0.00529 0.00529 -0.56497 D20 -2.73169 0.00005 0.00000 0.00411 0.00411 -2.72758 D21 1.53738 -0.00005 0.00000 0.00581 0.00581 1.54319 D22 2.95355 0.00000 0.00000 0.00528 0.00528 2.95884 D23 0.79212 0.00016 0.00000 0.00410 0.00411 0.79622 D24 -1.22200 0.00006 0.00000 0.00580 0.00580 -1.21619 D25 0.00219 -0.00004 0.00000 -0.01058 -0.01058 -0.00839 D26 2.16154 0.00020 0.00000 -0.00999 -0.00999 2.15155 D27 -2.08782 -0.00001 0.00000 -0.01156 -0.01156 -2.09938 D28 2.09357 -0.00010 0.00000 -0.01252 -0.01252 2.08105 D29 -2.03026 0.00013 0.00000 -0.01193 -0.01193 -2.04219 D30 0.00356 -0.00007 0.00000 -0.01350 -0.01350 -0.00994 D31 -2.16078 -0.00017 0.00000 -0.01201 -0.01201 -2.17279 D32 -0.00144 0.00007 0.00000 -0.01141 -0.01141 -0.01285 D33 2.03239 -0.00014 0.00000 -0.01299 -0.01299 2.01940 D34 0.74525 -0.00006 0.00000 -0.00434 -0.00434 0.74091 D35 -1.45057 -0.00010 0.00000 -0.00522 -0.00521 -1.45578 D36 2.76951 0.00002 0.00000 -0.00457 -0.00457 2.76494 D37 -2.42771 -0.00001 0.00000 0.00412 0.00412 -2.42359 D38 1.82875 -0.00009 0.00000 0.00547 0.00547 1.83422 D39 -0.07396 0.00000 0.00000 0.00555 0.00555 -0.06841 D40 -1.61709 -0.00006 0.00000 0.00067 0.00067 -1.61642 D41 3.11817 0.00011 0.00000 0.00394 0.00394 3.12211 D42 -0.01714 0.00000 0.00000 0.00042 0.00042 -0.01671 D43 1.56258 0.00002 0.00000 -0.00345 -0.00345 1.55913 D44 -2.04658 0.00013 0.00000 -0.00504 -0.00504 -2.05163 D45 -3.12373 -0.00012 0.00000 -0.00433 -0.00434 -3.12807 D46 -0.44971 -0.00001 0.00000 -0.00593 -0.00593 -0.45564 D47 0.00990 0.00002 0.00000 0.00011 0.00011 0.01001 D48 2.68392 0.00013 0.00000 -0.00149 -0.00149 2.68243 D49 0.01775 -0.00002 0.00000 -0.00078 -0.00078 0.01697 D50 -3.11933 -0.00009 0.00000 -0.00068 -0.00068 -3.12001 D51 0.00098 -0.00003 0.00000 -0.00056 -0.00057 0.00042 D52 2.63123 0.00021 0.00000 0.00000 0.00000 2.63124 D53 -2.64057 -0.00004 0.00000 0.00141 0.00141 -2.63916 D54 -0.01032 0.00019 0.00000 0.00198 0.00198 -0.00834 D55 -0.01156 0.00003 0.00000 0.00085 0.00085 -0.01071 D56 -2.67694 -0.00015 0.00000 0.00108 0.00108 -2.67586 D57 3.12432 0.00012 0.00000 0.00072 0.00072 3.12504 D58 0.45894 -0.00006 0.00000 0.00095 0.00095 0.45990 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.022604 0.001800 NO RMS Displacement 0.004537 0.001200 NO Predicted change in Energy=-5.223031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089098 -0.104243 0.000224 2 1 0 -0.053665 -0.294775 1.085323 3 6 0 1.085625 0.126696 -0.714862 4 1 0 2.060275 0.140607 -0.206177 5 6 0 1.016416 0.134851 -2.109734 6 1 0 1.935996 0.153779 -2.712177 7 6 0 -0.223210 -0.087212 -2.707672 8 1 0 -0.296538 -0.271186 -3.791959 9 6 0 -1.385967 0.404910 -0.527442 10 6 0 -1.463128 0.408295 -2.047359 11 1 0 -1.512996 1.457463 -0.147729 12 1 0 -2.238622 -0.188773 -0.098695 13 1 0 -2.347162 -0.194708 -2.391999 14 1 0 -1.638152 1.461225 -2.406012 15 8 0 -2.276812 -2.648317 -3.485244 16 6 0 -1.675003 -2.503427 -2.433282 17 8 0 -2.429244 -2.695728 -1.258069 18 6 0 -0.274949 -2.161458 -2.061835 19 6 0 -1.569179 -2.513862 -0.156140 20 6 0 -0.209593 -2.167563 -0.653048 21 1 0 0.549420 -2.384351 -2.742811 22 8 0 -2.068391 -2.670395 0.946567 23 1 0 0.673316 -2.403416 -0.053386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102269 0.000000 3 C 1.394508 2.171701 0.000000 4 H 2.173098 2.515208 1.099498 0.000000 5 C 2.394003 3.396769 1.396612 2.170991 0.000000 6 H 3.394804 4.310563 2.170975 2.509113 1.099510 7 C 2.711269 3.802452 2.393763 3.394655 1.394100 8 H 3.801520 4.883382 3.396647 4.310681 2.172233 9 C 1.489811 2.205810 2.494252 3.471260 2.889295 10 C 2.518582 3.506365 2.889808 3.984467 2.495356 11 H 2.118561 2.592374 2.974124 3.808646 3.463624 12 H 2.153459 2.487403 3.395556 4.312836 3.839829 13 H 3.290862 4.166763 3.834073 4.931100 3.391451 14 H 3.261937 4.217055 3.472739 4.501295 2.982244 15 O 4.838067 5.601038 5.165432 6.110703 4.525859 16 C 3.767378 4.459536 4.182294 5.089520 3.782715 17 O 3.711520 4.110893 4.540424 5.413598 4.539833 18 C 2.918692 3.665798 2.983479 3.767789 2.634949 19 C 2.832200 2.960129 3.785855 4.496848 4.185393 20 C 2.167619 2.559996 2.635343 3.267972 2.987665 21 H 3.623650 4.402800 3.271918 3.884920 2.639175 22 O 3.376138 3.118003 4.531212 5.126054 5.169760 23 H 2.422880 2.504301 2.647454 2.901560 3.284674 6 7 8 9 10 6 H 0.000000 7 C 2.172618 0.000000 8 H 2.516095 1.102225 0.000000 9 C 3.983914 2.519443 3.507283 0.000000 10 C 3.472867 1.489610 2.205959 1.521879 0.000000 11 H 4.491272 3.256206 4.212886 1.126137 2.170676 12 H 4.937111 3.298327 4.173569 1.123968 2.180636 13 H 4.309223 2.149971 2.484109 2.181746 1.124235 14 H 3.818073 2.119131 2.592687 2.169891 1.126023 15 O 5.118312 3.373596 3.109068 4.343316 3.474545 16 C 4.491975 2.832152 2.954500 3.489154 2.944818 17 O 5.411971 3.711103 4.104562 3.352044 3.345342 18 C 3.266733 2.173081 2.562601 3.189823 2.831185 19 C 5.092728 3.769692 4.457397 2.947993 3.482378 20 C 3.772558 2.923957 3.668319 2.831475 3.185985 21 H 2.892341 2.423847 2.506356 4.053832 3.511819 22 O 6.115348 4.840557 5.599044 3.477917 4.336851 23 H 3.899074 3.635079 4.411797 3.514551 4.055372 11 12 13 14 15 11 H 0.000000 12 H 1.799731 0.000000 13 H 2.908995 2.295878 0.000000 14 H 2.261752 2.899443 1.801390 0.000000 15 O 5.346012 4.185633 2.687067 4.296622 0.000000 16 C 4.575877 3.335504 2.404930 3.964918 1.220570 17 O 4.395607 2.768629 2.747296 4.384502 2.232888 18 C 4.277049 3.406085 2.875966 3.885951 2.504112 19 C 3.971732 2.420227 3.314031 4.568151 3.406135 20 C 3.885231 2.887885 3.388998 4.275718 3.539188 21 H 5.074203 4.425504 3.647985 4.437043 2.934019 22 O 4.306410 2.698148 4.165665 5.338088 4.436765 23 H 4.437933 3.658700 4.412572 5.080668 4.532205 16 17 18 19 20 16 C 0.000000 17 O 1.409604 0.000000 18 C 1.488310 2.360607 0.000000 19 C 2.279623 1.409622 2.330427 0.000000 20 C 2.330121 2.360478 1.410315 1.488393 0.000000 21 H 2.249009 3.342731 1.092242 3.346057 2.233877 22 O 3.406760 2.234117 3.539200 1.220524 2.503346 23 H 3.344923 3.341046 2.234192 2.247563 1.093046 21 22 23 21 H 0.000000 22 O 4.532799 0.000000 23 H 2.692345 2.930553 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372313 -1.355761 0.130686 2 1 0 1.217144 -2.442074 0.026558 3 6 0 2.307907 -0.696557 -0.666037 4 1 0 2.916309 -1.251060 -1.394918 5 6 0 2.308214 0.700051 -0.662396 6 1 0 2.915747 1.258047 -1.389353 7 6 0 1.373995 1.355497 0.138317 8 1 0 1.213831 2.441296 0.036880 9 6 0 0.969555 -0.764829 1.437638 10 6 0 0.964510 0.757040 1.439511 11 1 0 1.699121 -1.133808 2.212088 12 1 0 -0.038795 -1.154836 1.744932 13 1 0 -0.050059 1.140992 1.734698 14 1 0 1.684049 1.127870 2.222248 15 8 0 -1.886756 2.219740 0.096658 16 6 0 -1.424747 1.140880 -0.238604 17 8 0 -2.078905 0.002190 0.273689 18 6 0 -0.290514 0.704502 -1.097764 19 6 0 -1.427498 -1.138741 -0.237174 20 6 0 -0.292014 -0.705812 -1.096570 21 1 0 0.071163 1.344505 -1.905587 22 8 0 -1.891942 -2.217022 0.096414 23 1 0 0.061984 -1.347823 -1.907284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207461 0.8796347 0.6745677 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4963695910 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504084624683E-01 A.U. after 12 cycles Convg = 0.5106D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056146 0.000155577 0.000126535 2 1 -0.000029572 -0.000139501 -0.000005045 3 6 0.000057345 0.000013567 0.000078904 4 1 -0.000007713 -0.000034419 0.000006695 5 6 0.000057030 0.000096746 -0.000101199 6 1 0.000007338 0.000040370 -0.000004614 7 6 0.000135208 -0.000295866 0.000196816 8 1 0.000029288 0.000081826 -0.000014681 9 6 -0.000068977 -0.000192782 0.000068165 10 6 -0.000043923 -0.000159379 -0.000329516 11 1 0.000077909 0.000042560 -0.000078236 12 1 -0.000112744 -0.000070272 -0.000158421 13 1 -0.000367400 0.000421009 0.000359257 14 1 -0.000005109 -0.000011094 -0.000034837 15 8 0.000192401 0.000067937 -0.000126909 16 6 0.000093102 -0.000085102 -0.000067044 17 8 0.000114613 0.000047995 0.000292022 18 6 -0.000368713 -0.000027469 0.000158389 19 6 -0.000052405 -0.000014142 -0.000057437 20 6 0.000350048 -0.000136233 0.000038038 21 1 0.000046522 -0.000115526 -0.000187725 22 8 -0.000008898 0.000113137 -0.000060919 23 1 -0.000151496 0.000201061 -0.000098238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421009 RMS 0.000150520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000479471 RMS 0.000140922 Search for a saddle point. Step number 31 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05437 0.00265 0.01018 0.01262 0.01516 Eigenvalues --- 0.01687 0.01933 0.02039 0.02635 0.02778 Eigenvalues --- 0.02919 0.03037 0.03566 0.04076 0.04527 Eigenvalues --- 0.04812 0.05582 0.06116 0.06814 0.07660 Eigenvalues --- 0.08813 0.09413 0.09755 0.10177 0.10436 Eigenvalues --- 0.10720 0.11289 0.11453 0.11742 0.12127 Eigenvalues --- 0.14289 0.16248 0.16554 0.18066 0.21053 Eigenvalues --- 0.22040 0.24679 0.25675 0.28052 0.30801 Eigenvalues --- 0.32554 0.33289 0.34867 0.35312 0.35604 Eigenvalues --- 0.36556 0.36679 0.36979 0.39358 0.40141 Eigenvalues --- 0.42298 0.45822 0.47169 0.47681 0.51110 Eigenvalues --- 0.68431 0.69223 0.72054 0.83246 0.93965 Eigenvalues --- 1.19959 1.22584 1.85995 Eigenvectors required to have negative eigenvalues: D53 D52 D44 D48 D56 1 0.28002 -0.26992 -0.26210 -0.24614 0.24370 D16 D58 D19 D21 D46 1 0.22266 0.21768 -0.21643 -0.21090 -0.21036 RFO step: Lambda0=1.428936909D-07 Lambda=-9.94325584D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226834 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08299 0.00002 0.00000 0.00005 0.00005 2.08304 R2 2.63524 0.00007 0.00000 0.00000 0.00000 2.63524 R3 2.81534 0.00002 0.00000 0.00005 0.00005 2.81538 R4 4.57858 -0.00006 0.00000 0.00053 0.00053 4.57911 R5 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R6 2.63921 0.00015 0.00000 0.00038 0.00038 2.63960 R7 2.07777 0.00001 0.00000 -0.00001 -0.00001 2.07776 R8 2.63447 0.00010 0.00000 -0.00016 -0.00016 2.63431 R9 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 R10 2.81495 0.00014 0.00000 -0.00009 -0.00009 2.81486 R11 4.58041 -0.00002 0.00000 -0.00103 -0.00103 4.57937 R12 2.87593 -0.00011 0.00000 0.00032 0.00032 2.87625 R13 2.12809 0.00000 0.00000 0.00012 0.00012 2.12821 R14 2.12399 0.00003 0.00000 -0.00004 -0.00004 2.12395 R15 2.12450 -0.00015 0.00000 -0.00052 -0.00052 2.12398 R16 2.12787 0.00000 0.00000 0.00019 0.00019 2.12806 R17 4.57357 -0.00012 0.00000 -0.00607 -0.00607 4.56750 R18 4.54466 0.00021 0.00000 0.01204 0.01204 4.55670 R19 2.30654 0.00001 0.00000 -0.00007 -0.00007 2.30648 R20 2.66376 0.00011 0.00000 0.00012 0.00012 2.66388 R21 2.81250 -0.00026 0.00000 -0.00088 -0.00088 2.81162 R22 2.66380 0.00001 0.00000 -0.00011 -0.00011 2.66369 R23 2.66511 -0.00014 0.00000 -0.00048 -0.00047 2.66463 R24 2.06404 0.00018 0.00000 0.00074 0.00074 2.06478 R25 2.81265 0.00006 0.00000 0.00054 0.00054 2.81320 R26 2.30646 -0.00007 0.00000 -0.00001 -0.00001 2.30645 R27 2.06556 -0.00019 0.00000 -0.00057 -0.00057 2.06499 A1 2.10174 0.00005 0.00000 0.00035 0.00035 2.10209 A2 2.02164 0.00005 0.00000 0.00001 0.00001 2.02165 A3 2.08872 -0.00009 0.00000 0.00000 0.00000 2.08872 A4 2.10783 -0.00001 0.00000 -0.00004 -0.00004 2.10779 A5 2.06164 0.00000 0.00000 0.00009 0.00009 2.06173 A6 2.10126 0.00001 0.00000 -0.00007 -0.00007 2.10118 A7 2.10121 0.00000 0.00000 -0.00006 -0.00006 2.10115 A8 2.06179 -0.00003 0.00000 -0.00002 -0.00002 2.06178 A9 2.10763 0.00002 0.00000 0.00027 0.00027 2.10790 A10 2.10327 0.00002 0.00000 0.00030 0.00030 2.10357 A11 2.09097 -0.00004 0.00000 -0.00019 -0.00020 2.09078 A12 2.02218 0.00000 0.00000 0.00015 0.00016 2.02233 A13 1.98081 0.00014 0.00000 0.00061 0.00061 1.98142 A14 1.87360 -0.00009 0.00000 -0.00070 -0.00070 1.87290 A15 1.92276 0.00015 0.00000 0.00081 0.00081 1.92357 A16 1.90599 -0.00004 0.00000 -0.00103 -0.00103 1.90496 A17 1.92163 -0.00024 0.00000 -0.00037 -0.00037 1.92126 A18 1.85407 0.00007 0.00000 0.00066 0.00066 1.85473 A19 1.98206 -0.00006 0.00000 -0.00053 -0.00053 1.98153 A20 1.91795 0.00044 0.00000 0.00281 0.00281 1.92076 A21 1.87469 0.00000 0.00000 -0.00088 -0.00088 1.87381 A22 1.92286 -0.00047 0.00000 -0.00064 -0.00064 1.92222 A23 1.90505 0.00005 0.00000 -0.00042 -0.00042 1.90463 A24 1.85634 0.00005 0.00000 -0.00037 -0.00037 1.85598 A25 1.87590 -0.00033 0.00000 -0.00588 -0.00588 1.87002 A26 1.56174 -0.00007 0.00000 -0.00320 -0.00320 1.55855 A27 1.53789 -0.00016 0.00000 0.00086 0.00086 1.53876 A28 1.60886 0.00024 0.00000 0.00216 0.00216 1.61103 A29 2.02476 0.00036 0.00000 0.00131 0.00131 2.02607 A30 2.35490 -0.00032 0.00000 -0.00114 -0.00114 2.35376 A31 1.90351 -0.00004 0.00000 -0.00017 -0.00017 1.90335 A32 1.88353 -0.00008 0.00000 -0.00014 -0.00014 1.88339 A33 1.86701 0.00021 0.00000 0.00083 0.00083 1.86784 A34 2.10308 -0.00021 0.00000 0.00094 0.00094 2.10402 A35 2.19806 0.00002 0.00000 0.00052 0.00051 2.19857 A36 1.90326 0.00006 0.00000 0.00020 0.00020 1.90346 A37 2.02657 -0.00004 0.00000 -0.00013 -0.00013 2.02644 A38 2.35334 -0.00002 0.00000 -0.00007 -0.00007 2.35327 A39 1.86729 -0.00015 0.00000 -0.00070 -0.00070 1.86659 A40 2.19739 0.00009 0.00000 0.00122 0.00122 2.19861 A41 2.09958 0.00009 0.00000 -0.00001 -0.00001 2.09957 D1 -0.01969 -0.00002 0.00000 -0.00043 -0.00043 -0.02013 D2 2.95361 -0.00004 0.00000 -0.00064 -0.00064 2.95297 D3 2.70945 0.00001 0.00000 0.00057 0.00057 2.71002 D4 -0.60043 -0.00001 0.00000 0.00036 0.00036 -0.60007 D5 -2.95717 0.00009 0.00000 -0.00204 -0.00204 -2.95921 D6 1.21822 0.00010 0.00000 -0.00064 -0.00064 1.21758 D7 -0.79339 0.00000 0.00000 -0.00146 -0.00146 -0.79485 D8 0.57860 0.00005 0.00000 -0.00308 -0.00308 0.57551 D9 -1.52920 0.00007 0.00000 -0.00169 -0.00169 -1.53088 D10 2.74238 -0.00004 0.00000 -0.00250 -0.00250 2.73988 D11 -2.97240 0.00001 0.00000 -0.00015 -0.00015 -2.97256 D12 0.00092 -0.00004 0.00000 0.00113 0.00113 0.00205 D13 0.00156 -0.00001 0.00000 -0.00036 -0.00036 0.00120 D14 2.97489 -0.00006 0.00000 0.00092 0.00092 2.97581 D15 -2.94714 0.00005 0.00000 0.00125 0.00125 -2.94589 D16 0.59459 0.00011 0.00000 0.00048 0.00048 0.59507 D17 0.02553 0.00000 0.00000 0.00251 0.00251 0.02804 D18 -2.71592 0.00006 0.00000 0.00173 0.00173 -2.71418 D19 -0.56497 -0.00009 0.00000 -0.00319 -0.00319 -0.56816 D20 -2.72758 0.00023 0.00000 -0.00412 -0.00412 -2.73170 D21 1.54319 -0.00007 0.00000 -0.00466 -0.00466 1.53853 D22 2.95884 -0.00004 0.00000 -0.00397 -0.00397 2.95487 D23 0.79622 0.00028 0.00000 -0.00490 -0.00490 0.79133 D24 -1.21619 -0.00002 0.00000 -0.00544 -0.00544 -1.22163 D25 -0.00839 0.00000 0.00000 0.00413 0.00413 -0.00426 D26 2.15155 0.00018 0.00000 0.00694 0.00694 2.15849 D27 -2.09938 0.00000 0.00000 0.00589 0.00589 -2.09350 D28 2.08105 -0.00005 0.00000 0.00292 0.00292 2.08397 D29 -2.04219 0.00013 0.00000 0.00573 0.00573 -2.03647 D30 -0.00994 -0.00004 0.00000 0.00467 0.00467 -0.00526 D31 -2.17279 -0.00012 0.00000 0.00291 0.00291 -2.16988 D32 -0.01285 0.00006 0.00000 0.00571 0.00571 -0.00713 D33 2.01940 -0.00012 0.00000 0.00466 0.00466 2.02407 D34 0.74091 -0.00039 0.00000 0.00160 0.00160 0.74252 D35 -1.45578 -0.00030 0.00000 0.00073 0.00073 -1.45505 D36 2.76494 -0.00014 0.00000 0.00178 0.00178 2.76672 D37 -2.42359 -0.00012 0.00000 -0.00035 -0.00035 -2.42394 D38 1.83422 -0.00048 0.00000 -0.00177 -0.00176 1.83245 D39 -0.06841 -0.00043 0.00000 -0.00158 -0.00158 -0.06999 D40 -1.61642 -0.00014 0.00000 -0.00107 -0.00107 -1.61749 D41 3.12211 0.00003 0.00000 0.00213 0.00213 3.12424 D42 -0.01671 0.00005 0.00000 0.00152 0.00152 -0.01519 D43 1.55913 -0.00012 0.00000 0.00013 0.00013 1.55926 D44 -2.05163 -0.00007 0.00000 0.00457 0.00457 -2.04706 D45 -3.12807 0.00000 0.00000 -0.00230 -0.00230 -3.13036 D46 -0.45564 0.00005 0.00000 0.00214 0.00214 -0.45350 D47 0.01001 -0.00003 0.00000 -0.00152 -0.00152 0.00849 D48 2.68243 0.00002 0.00000 0.00292 0.00292 2.68535 D49 0.01697 -0.00005 0.00000 -0.00096 -0.00096 0.01601 D50 -3.12001 -0.00009 0.00000 -0.00264 -0.00264 -3.12265 D51 0.00042 0.00000 0.00000 0.00089 0.00089 0.00131 D52 2.63124 0.00006 0.00000 0.00180 0.00180 2.63304 D53 -2.63916 0.00002 0.00000 -0.00401 -0.00401 -2.64317 D54 -0.00834 0.00008 0.00000 -0.00310 -0.00310 -0.01145 D55 -0.01071 0.00003 0.00000 0.00000 0.00001 -0.01071 D56 -2.67586 -0.00003 0.00000 -0.00129 -0.00129 -2.67715 D57 3.12504 0.00008 0.00000 0.00213 0.00213 3.12717 D58 0.45990 0.00002 0.00000 0.00084 0.00084 0.46074 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.011270 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-4.900409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090015 -0.104813 0.000316 2 1 0 -0.055042 -0.295400 1.085448 3 6 0 1.084719 0.126523 -0.714620 4 1 0 2.059230 0.141133 -0.205717 5 6 0 1.015931 0.133932 -2.109721 6 1 0 1.935714 0.153304 -2.711826 7 6 0 -0.223552 -0.087869 -2.707855 8 1 0 -0.296864 -0.273616 -3.791839 9 6 0 -1.387180 0.402822 -0.528154 10 6 0 -1.463174 0.409227 -2.048289 11 1 0 -1.515372 1.454953 -0.147482 12 1 0 -2.239871 -0.192395 -0.101663 13 1 0 -2.349904 -0.188745 -2.393869 14 1 0 -1.633775 1.463724 -2.404775 15 8 0 -2.276929 -2.645849 -3.484413 16 6 0 -1.675062 -2.503370 -2.432195 17 8 0 -2.428395 -2.695433 -1.256288 18 6 0 -0.274691 -2.163555 -2.061829 19 6 0 -1.567322 -2.513336 -0.155259 20 6 0 -0.207517 -2.168398 -0.653374 21 1 0 0.549479 -2.384273 -2.744382 22 8 0 -2.066326 -2.666831 0.947967 23 1 0 0.675256 -2.403325 -0.053698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102296 0.000000 3 C 1.394507 2.171939 0.000000 4 H 2.173061 2.515514 1.099485 0.000000 5 C 2.394238 3.397118 1.396815 2.171118 0.000000 6 H 3.394984 4.310885 2.171115 2.509181 1.099503 7 C 2.711514 3.802711 2.393851 3.394735 1.394015 8 H 3.801542 4.883327 3.396787 4.310855 2.172337 9 C 1.489836 2.205860 2.494273 3.471338 2.889394 10 C 2.519243 3.507084 2.889697 3.984253 2.495100 11 H 2.118102 2.591604 2.974364 3.808843 3.464531 12 H 2.154054 2.488638 3.395633 4.313274 3.839145 13 H 3.293367 4.169342 3.836132 4.933284 3.393185 14 H 3.260057 4.215278 3.469141 4.497042 2.979319 15 O 4.835576 5.598663 5.163185 6.108960 4.523261 16 C 3.765974 4.457960 4.181243 5.088766 3.781639 17 O 3.709230 4.108126 4.538592 5.411893 4.538396 18 C 2.919754 3.666552 2.984531 3.768810 2.635611 19 C 2.829774 2.957294 3.783526 4.494511 4.183438 20 C 2.167833 2.560249 2.634443 3.266875 2.986385 21 H 3.624674 4.404138 3.272692 3.886109 2.638509 22 O 3.371614 3.112532 4.527263 5.122096 5.166628 23 H 2.423162 2.504863 2.646622 2.900476 3.283438 6 7 8 9 10 6 H 0.000000 7 C 2.172696 0.000000 8 H 2.516564 1.102224 0.000000 9 C 3.984007 2.519108 3.506850 0.000000 10 C 3.472494 1.489562 2.206019 1.522047 0.000000 11 H 4.492231 3.256472 4.213556 1.126199 2.170100 12 H 4.936392 3.296772 4.171243 1.123948 2.180495 13 H 4.310987 2.151775 2.485255 2.181211 1.123960 14 H 3.814804 2.118496 2.594153 2.169800 1.126122 15 O 5.116494 3.370855 3.105263 4.338838 3.472484 16 C 4.491527 2.831522 2.952941 3.486287 2.945420 17 O 5.411039 3.710495 4.103369 3.348655 3.346316 18 C 3.267449 2.174497 2.562283 3.189997 2.834058 19 C 5.090999 3.768867 4.455909 2.945416 3.483645 20 C 3.771070 2.923996 3.667171 2.831688 3.188513 21 H 2.891713 2.423300 2.503665 4.053420 3.512686 22 O 6.112575 4.838584 5.596806 3.473174 4.336297 23 H 3.897531 3.635071 4.410712 3.514713 4.057305 11 12 13 14 15 11 H 0.000000 12 H 1.800209 0.000000 13 H 2.905932 2.294849 0.000000 14 H 2.260414 2.900760 1.801003 0.000000 15 O 5.341504 4.178973 2.689233 4.297425 0.000000 16 C 4.573154 3.330314 2.411301 3.967404 1.220536 17 O 4.391898 2.762952 2.753859 4.387372 2.233818 18 C 4.277571 3.404358 2.883858 3.888686 2.503060 19 C 3.968636 2.417015 3.320773 4.569655 3.406519 20 C 3.885239 2.887808 3.396789 4.277140 3.539097 21 H 5.074166 4.423660 3.653714 4.437231 2.933368 22 O 4.300310 2.693450 4.170036 5.337553 4.437430 23 H 4.437787 3.659026 4.419543 5.080675 4.532552 16 17 18 19 20 16 C 0.000000 17 O 1.409665 0.000000 18 C 1.487846 2.360134 0.000000 19 C 2.279506 1.409565 2.329861 0.000000 20 C 2.330257 2.360841 1.410064 1.488681 0.000000 21 H 2.249495 3.343498 1.092635 3.346799 2.234269 22 O 3.406655 2.233977 3.538660 1.220521 2.503577 23 H 3.345333 3.341288 2.234386 2.247571 1.092745 21 22 23 21 H 0.000000 22 O 4.533841 0.000000 23 H 2.693690 2.930707 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370119 -1.356352 0.131800 2 1 0 1.213893 -2.442622 0.028513 3 6 0 2.306497 -0.698308 -0.664959 4 1 0 2.915001 -1.253780 -1.392998 5 6 0 2.307432 0.698505 -0.662794 6 1 0 2.915828 1.255399 -1.389864 7 6 0 1.373926 1.355153 0.137617 8 1 0 1.213117 2.440701 0.034540 9 6 0 0.966369 -0.763711 1.437700 10 6 0 0.965437 0.758334 1.439822 11 1 0 1.694577 -1.133712 2.213029 12 1 0 -0.043407 -1.150643 1.744120 13 1 0 -0.046631 1.144199 1.740005 14 1 0 1.689133 1.126684 2.220037 15 8 0 -1.883698 2.220557 0.097258 16 6 0 -1.424249 1.140958 -0.239017 17 8 0 -2.078455 0.002217 0.273271 18 6 0 -0.291729 0.704461 -1.099571 19 6 0 -1.426960 -1.138546 -0.237696 20 6 0 -0.292045 -0.705602 -1.098335 21 1 0 0.072017 1.345426 -1.906233 22 8 0 -1.889660 -2.216869 0.098159 23 1 0 0.062184 -1.348245 -1.908041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202445 0.8804382 0.6750988 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5340383218 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504148156522E-01 A.U. after 13 cycles Convg = 0.3673D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213604 0.000379149 -0.000047046 2 1 -0.000023947 -0.000133989 -0.000040361 3 6 -0.000124313 -0.000022452 0.000217867 4 1 -0.000000409 -0.000049308 0.000000992 5 6 -0.000136256 0.000176974 -0.000165755 6 1 -0.000001419 -0.000026007 0.000000045 7 6 0.000202662 -0.000126895 0.000077294 8 1 0.000037921 0.000126941 -0.000017633 9 6 -0.000035131 -0.000027483 0.000020202 10 6 0.000137131 -0.000046995 -0.000079130 11 1 0.000013688 0.000000750 -0.000010378 12 1 -0.000069985 -0.000030371 -0.000093114 13 1 -0.000279218 0.000172888 0.000202699 14 1 -0.000020548 -0.000022903 -0.000052368 15 8 -0.000009820 -0.000017708 -0.000062120 16 6 0.000075616 -0.000055680 -0.000067582 17 8 0.000058403 0.000036205 0.000085407 18 6 0.000263207 0.000056020 0.000229601 19 6 0.000029132 0.000078013 0.000024015 20 6 -0.000166125 -0.000543884 -0.000149387 21 1 -0.000192714 -0.000129104 0.000001145 22 8 0.000011584 0.000020582 -0.000031315 23 1 0.000016939 0.000185256 -0.000043076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543884 RMS 0.000133709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251846 RMS 0.000074427 Search for a saddle point. Step number 32 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05571 0.00199 0.01132 0.01264 0.01533 Eigenvalues --- 0.01676 0.01824 0.02210 0.02292 0.02711 Eigenvalues --- 0.02919 0.03019 0.03546 0.03984 0.04463 Eigenvalues --- 0.04807 0.05571 0.06019 0.06658 0.07611 Eigenvalues --- 0.08853 0.09412 0.09720 0.10166 0.10441 Eigenvalues --- 0.10721 0.11290 0.11455 0.11663 0.12128 Eigenvalues --- 0.14285 0.16258 0.16553 0.18094 0.21025 Eigenvalues --- 0.22089 0.24659 0.25636 0.28023 0.30804 Eigenvalues --- 0.32551 0.33291 0.34874 0.35313 0.35596 Eigenvalues --- 0.36549 0.36680 0.36971 0.39360 0.40136 Eigenvalues --- 0.42303 0.45796 0.47162 0.47582 0.51102 Eigenvalues --- 0.68139 0.69179 0.71985 0.83107 0.93932 Eigenvalues --- 1.19953 1.22586 1.85422 Eigenvectors required to have negative eigenvalues: D53 D44 D52 D48 D56 1 0.30861 -0.28377 -0.28232 -0.26442 0.24646 D16 D46 D58 D19 D4 1 0.21162 -0.20981 0.20265 -0.19853 -0.18631 RFO step: Lambda0=1.284211603D-06 Lambda=-6.85662008D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248157 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08304 -0.00002 0.00000 -0.00006 -0.00006 2.08298 R2 2.63524 -0.00017 0.00000 -0.00006 -0.00006 2.63518 R3 2.81538 0.00005 0.00000 -0.00012 -0.00012 2.81526 R4 4.57911 0.00014 0.00000 0.00153 0.00153 4.58064 R5 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.63960 0.00013 0.00000 -0.00020 -0.00019 2.63940 R7 2.07776 0.00000 0.00000 -0.00004 -0.00004 2.07772 R8 2.63431 -0.00011 0.00000 0.00055 0.00055 2.63486 R9 2.08290 -0.00001 0.00000 0.00001 0.00001 2.08291 R10 2.81486 0.00015 0.00000 0.00025 0.00025 2.81511 R11 4.57937 0.00016 0.00000 -0.00168 -0.00168 4.57769 R12 2.87625 -0.00008 0.00000 0.00002 0.00002 2.87627 R13 2.12821 0.00000 0.00000 -0.00006 -0.00006 2.12814 R14 2.12395 0.00002 0.00000 0.00004 0.00004 2.12399 R15 2.12398 0.00014 0.00000 0.00034 0.00034 2.12432 R16 2.12806 0.00000 0.00000 0.00009 0.00009 2.12816 R17 4.56750 -0.00005 0.00000 -0.00479 -0.00479 4.56271 R18 4.55670 0.00013 0.00000 0.01342 0.01342 4.57012 R19 2.30648 0.00006 0.00000 0.00004 0.00004 2.30652 R20 2.66388 0.00004 0.00000 -0.00018 -0.00018 2.66371 R21 2.81162 -0.00008 0.00000 0.00071 0.00071 2.81234 R22 2.66369 -0.00005 0.00000 0.00007 0.00007 2.66376 R23 2.66463 -0.00018 0.00000 0.00024 0.00024 2.66487 R24 2.06478 -0.00019 0.00000 -0.00052 -0.00052 2.06426 R25 2.81320 -0.00010 0.00000 -0.00075 -0.00075 2.81245 R26 2.30645 -0.00004 0.00000 0.00002 0.00002 2.30647 R27 2.06499 -0.00011 0.00000 -0.00018 -0.00018 2.06480 A1 2.10209 0.00001 0.00000 0.00038 0.00038 2.10248 A2 2.02165 0.00001 0.00000 0.00029 0.00029 2.02193 A3 2.08872 0.00000 0.00000 0.00046 0.00046 2.08918 A4 2.10779 0.00000 0.00000 -0.00009 -0.00009 2.10771 A5 2.06173 0.00000 0.00000 -0.00005 -0.00005 2.06167 A6 2.10118 0.00000 0.00000 0.00004 0.00004 2.10122 A7 2.10115 0.00000 0.00000 0.00018 0.00018 2.10133 A8 2.06178 0.00000 0.00000 -0.00034 -0.00034 2.06143 A9 2.10790 -0.00001 0.00000 0.00000 0.00000 2.10790 A10 2.10357 0.00000 0.00000 -0.00009 -0.00010 2.10347 A11 2.09078 -0.00004 0.00000 -0.00172 -0.00172 2.08906 A12 2.02233 0.00002 0.00000 0.00015 0.00015 2.02249 A13 1.98142 0.00002 0.00000 -0.00027 -0.00028 1.98114 A14 1.87290 -0.00005 0.00000 0.00055 0.00055 1.87345 A15 1.92357 0.00012 0.00000 -0.00005 -0.00004 1.92353 A16 1.90496 0.00004 0.00000 0.00012 0.00012 1.90507 A17 1.92126 -0.00014 0.00000 -0.00003 -0.00003 1.92123 A18 1.85473 0.00002 0.00000 -0.00031 -0.00031 1.85441 A19 1.98153 -0.00003 0.00000 -0.00009 -0.00009 1.98144 A20 1.92076 0.00025 0.00000 0.00161 0.00161 1.92237 A21 1.87381 -0.00004 0.00000 -0.00087 -0.00087 1.87294 A22 1.92222 -0.00021 0.00000 -0.00028 -0.00028 1.92193 A23 1.90463 0.00006 0.00000 -0.00011 -0.00011 1.90452 A24 1.85598 -0.00003 0.00000 -0.00031 -0.00031 1.85567 A25 1.87002 0.00005 0.00000 -0.00607 -0.00607 1.86395 A26 1.55855 0.00001 0.00000 -0.00251 -0.00251 1.55604 A27 1.53876 0.00002 0.00000 0.00181 0.00181 1.54056 A28 1.61103 -0.00005 0.00000 0.00048 0.00048 1.61150 A29 2.02607 0.00005 0.00000 -0.00005 -0.00005 2.02602 A30 2.35376 0.00000 0.00000 0.00004 0.00004 2.35380 A31 1.90335 -0.00005 0.00000 0.00001 0.00001 1.90336 A32 1.88339 0.00000 0.00000 0.00012 0.00012 1.88350 A33 1.86784 0.00002 0.00000 -0.00056 -0.00056 1.86729 A34 2.10402 -0.00011 0.00000 -0.00058 -0.00058 2.10344 A35 2.19857 0.00010 0.00000 -0.00006 -0.00007 2.19851 A36 1.90346 -0.00004 0.00000 -0.00006 -0.00006 1.90340 A37 2.02644 0.00002 0.00000 -0.00013 -0.00013 2.02632 A38 2.35327 0.00002 0.00000 0.00019 0.00019 2.35346 A39 1.86659 0.00006 0.00000 0.00051 0.00051 1.86710 A40 2.19861 -0.00003 0.00000 -0.00039 -0.00039 2.19822 A41 2.09957 0.00004 0.00000 0.00120 0.00120 2.10077 D1 -0.02013 -0.00003 0.00000 -0.00219 -0.00219 -0.02231 D2 2.95297 -0.00006 0.00000 -0.00285 -0.00285 2.95011 D3 2.71002 0.00001 0.00000 0.00102 0.00102 2.71104 D4 -0.60007 -0.00001 0.00000 0.00035 0.00035 -0.59972 D5 -2.95921 0.00010 0.00000 0.00008 0.00008 -2.95913 D6 1.21758 0.00007 0.00000 -0.00028 -0.00028 1.21730 D7 -0.79485 0.00001 0.00000 -0.00019 -0.00019 -0.79504 D8 0.57551 0.00005 0.00000 -0.00300 -0.00300 0.57251 D9 -1.53088 0.00003 0.00000 -0.00336 -0.00336 -1.53424 D10 2.73988 -0.00003 0.00000 -0.00327 -0.00327 2.73661 D11 -2.97256 0.00001 0.00000 -0.00011 -0.00011 -2.97267 D12 0.00205 -0.00006 0.00000 -0.00116 -0.00116 0.00089 D13 0.00120 -0.00001 0.00000 -0.00079 -0.00079 0.00041 D14 2.97581 -0.00009 0.00000 -0.00183 -0.00183 2.97397 D15 -2.94589 0.00002 0.00000 -0.00060 -0.00060 -2.94649 D16 0.59507 0.00009 0.00000 0.00413 0.00412 0.59920 D17 0.02804 -0.00006 0.00000 -0.00164 -0.00164 0.02641 D18 -2.71418 0.00001 0.00000 0.00309 0.00309 -2.71109 D19 -0.56816 -0.00004 0.00000 -0.00660 -0.00660 -0.57476 D20 -2.73170 0.00006 0.00000 -0.00740 -0.00740 -2.73911 D21 1.53853 -0.00002 0.00000 -0.00739 -0.00739 1.53113 D22 2.95487 0.00003 0.00000 -0.00206 -0.00206 2.95281 D23 0.79133 0.00013 0.00000 -0.00286 -0.00286 0.78847 D24 -1.22163 0.00006 0.00000 -0.00285 -0.00285 -1.22448 D25 -0.00426 -0.00001 0.00000 0.00587 0.00587 0.00160 D26 2.15849 0.00014 0.00000 0.00770 0.00770 2.16618 D27 -2.09350 0.00002 0.00000 0.00710 0.00710 -2.08640 D28 2.08397 -0.00004 0.00000 0.00647 0.00647 2.09044 D29 -2.03647 0.00011 0.00000 0.00830 0.00830 -2.02817 D30 -0.00526 0.00000 0.00000 0.00770 0.00770 0.00244 D31 -2.16988 -0.00007 0.00000 0.00615 0.00615 -2.16374 D32 -0.00713 0.00008 0.00000 0.00798 0.00798 0.00084 D33 2.02407 -0.00004 0.00000 0.00738 0.00738 2.03145 D34 0.74252 -0.00005 0.00000 0.00092 0.00092 0.74343 D35 -1.45505 -0.00005 0.00000 0.00008 0.00008 -1.45497 D36 2.76672 0.00001 0.00000 0.00054 0.00054 2.76726 D37 -2.42394 0.00000 0.00000 -0.00230 -0.00230 -2.42624 D38 1.83245 -0.00004 0.00000 -0.00230 -0.00230 1.83015 D39 -0.06999 0.00000 0.00000 -0.00236 -0.00236 -0.07235 D40 -1.61749 0.00004 0.00000 -0.00027 -0.00027 -1.61776 D41 3.12424 0.00002 0.00000 0.00164 0.00164 3.12588 D42 -0.01519 0.00000 0.00000 0.00086 0.00086 -0.01433 D43 1.55926 0.00002 0.00000 0.00192 0.00192 1.56118 D44 -2.04706 0.00007 0.00000 -0.00037 -0.00037 -2.04743 D45 -3.13036 -0.00001 0.00000 -0.00115 -0.00115 -3.13151 D46 -0.45350 0.00004 0.00000 -0.00344 -0.00344 -0.45693 D47 0.00849 0.00002 0.00000 -0.00016 -0.00016 0.00833 D48 2.68535 0.00007 0.00000 -0.00245 -0.00245 2.68290 D49 0.01601 -0.00001 0.00000 -0.00121 -0.00121 0.01480 D50 -3.12265 -0.00005 0.00000 -0.00210 -0.00210 -3.12475 D51 0.00131 -0.00002 0.00000 -0.00056 -0.00056 0.00075 D52 2.63304 0.00015 0.00000 0.00247 0.00247 2.63551 D53 -2.64317 -0.00001 0.00000 0.00207 0.00208 -2.64110 D54 -0.01145 0.00017 0.00000 0.00511 0.00511 -0.00634 D55 -0.01071 0.00002 0.00000 0.00111 0.00111 -0.00959 D56 -2.67715 -0.00012 0.00000 -0.00118 -0.00118 -2.67832 D57 3.12717 0.00007 0.00000 0.00223 0.00223 3.12941 D58 0.46074 -0.00007 0.00000 -0.00006 -0.00006 0.46068 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.012764 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-2.786678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090824 -0.104036 0.000262 2 1 0 -0.056315 -0.296559 1.085034 3 6 0 1.084013 0.127371 -0.714418 4 1 0 2.058368 0.142157 -0.205210 5 6 0 1.015628 0.133783 -2.109440 6 1 0 1.935444 0.153282 -2.711449 7 6 0 -0.223774 -0.090513 -2.707487 8 1 0 -0.296782 -0.276566 -3.791443 9 6 0 -1.388378 0.401944 -0.528657 10 6 0 -1.462438 0.410628 -2.048885 11 1 0 -1.519732 1.453048 -0.146329 12 1 0 -2.240309 -0.195878 -0.104239 13 1 0 -2.352369 -0.181990 -2.396048 14 1 0 -1.627180 1.466517 -2.404164 15 8 0 -2.278725 -2.644582 -3.483031 16 6 0 -1.675458 -2.503459 -2.431408 17 8 0 -2.427438 -2.696257 -1.254867 18 6 0 -0.274356 -2.163630 -2.062301 19 6 0 -1.565540 -2.513607 -0.154525 20 6 0 -0.206434 -2.169246 -0.653760 21 1 0 0.548712 -2.386142 -2.745164 22 8 0 -2.064156 -2.665466 0.949115 23 1 0 0.677384 -2.402391 -0.055105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102264 0.000000 3 C 1.394475 2.172117 0.000000 4 H 2.172983 2.515767 1.099490 0.000000 5 C 2.394084 3.396899 1.396712 2.171052 0.000000 6 H 3.394902 4.310771 2.171115 2.509276 1.099481 7 C 2.711045 3.801805 2.393765 3.394657 1.394305 8 H 3.801212 4.882444 3.396740 4.310815 2.172542 9 C 1.489771 2.205969 2.494518 3.471623 2.889643 10 C 2.518969 3.506957 2.888850 3.983376 2.494218 11 H 2.118437 2.592097 2.976513 3.811128 3.467321 12 H 2.153982 2.488843 3.395280 4.313129 3.838051 13 H 3.295902 4.171682 3.838269 4.935529 3.394888 14 H 3.257037 4.213141 3.463975 4.491391 2.974471 15 O 4.834730 5.596386 5.163037 6.109042 4.523143 16 C 3.765809 4.456164 4.181388 5.088879 3.781620 17 O 3.708736 4.105595 4.538199 5.411176 4.538075 18 C 2.920578 3.665954 2.985070 3.769223 2.635220 19 C 2.829272 2.954585 3.782642 4.493146 4.182439 20 C 2.169378 2.559863 2.635030 3.266972 2.986031 21 H 3.626896 4.404865 3.275397 3.888794 2.640488 22 O 3.369760 3.108315 4.525290 5.119611 5.164845 23 H 2.423973 2.504548 2.645701 2.899030 3.281292 6 7 8 9 10 6 H 0.000000 7 C 2.172942 0.000000 8 H 2.516742 1.102228 0.000000 9 C 3.984246 2.519151 3.506813 0.000000 10 C 3.471430 1.489694 2.206241 1.522056 0.000000 11 H 4.495273 3.259083 4.215926 1.126165 2.170171 12 H 4.935218 3.294604 4.168847 1.123970 2.180500 13 H 4.312451 2.153202 2.486264 2.181149 1.124142 14 H 3.809371 2.117993 2.594772 2.169762 1.126173 15 O 5.116894 3.368614 3.103339 4.336169 3.472378 16 C 4.491694 2.829472 2.951185 3.484859 2.946795 17 O 5.410753 3.708927 4.102294 3.347518 3.348794 18 C 3.266909 2.171782 2.559579 3.189872 2.835228 19 C 5.089897 3.766874 4.454354 2.944792 3.485739 20 C 3.770393 2.922196 3.665441 2.832607 3.190559 21 H 2.893586 2.422409 2.501973 4.054460 3.514463 22 O 6.110800 4.836127 5.594939 3.471237 4.337328 23 H 3.894913 3.632079 4.407760 3.515098 4.057964 11 12 13 14 15 11 H 0.000000 12 H 1.799989 0.000000 13 H 2.903080 2.294590 0.000000 14 H 2.260431 2.903298 1.800983 0.000000 15 O 5.338560 4.172992 2.692826 4.299953 0.000000 16 C 4.571628 3.325613 2.418404 3.970362 1.220556 17 O 4.389706 2.758778 2.762149 4.392036 2.233718 18 C 4.278115 3.401621 2.890748 3.889083 2.503454 19 C 3.966928 2.414480 3.328658 4.572315 3.406573 20 C 3.886290 2.886659 3.404379 4.277991 3.539083 21 H 5.076591 4.421581 3.660115 4.437766 2.933537 22 O 4.296342 2.690622 4.176223 5.339354 4.437386 23 H 4.438473 3.658421 4.426014 5.079128 4.532981 16 17 18 19 20 16 C 0.000000 17 O 1.409572 0.000000 18 C 1.488224 2.360382 0.000000 19 C 2.279557 1.409603 2.330075 0.000000 20 C 2.330185 2.360493 1.410189 1.488284 0.000000 21 H 2.249252 3.342846 1.092361 3.346299 2.234113 22 O 3.406651 2.233934 3.538905 1.220533 2.503312 23 H 3.345578 3.341512 2.234201 2.247879 1.092647 21 22 23 21 H 0.000000 22 O 4.533519 0.000000 23 H 2.693183 2.931502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369837 -1.356188 0.133427 2 1 0 1.211544 -2.442103 0.029898 3 6 0 2.306316 -0.699063 -0.663914 4 1 0 2.914568 -1.255372 -1.391532 5 6 0 2.307056 0.697649 -0.663449 6 1 0 2.915549 1.253904 -1.390892 7 6 0 1.371978 1.354856 0.135173 8 1 0 1.211356 2.440340 0.031109 9 6 0 0.964980 -0.762277 1.438332 10 6 0 0.967397 0.759777 1.439544 11 1 0 1.690435 -1.133529 2.215593 12 1 0 -0.046318 -1.146780 1.742865 13 1 0 -0.042312 1.147805 1.745513 14 1 0 1.696065 1.126895 2.215773 15 8 0 -1.883419 2.220086 0.098742 16 6 0 -1.424457 1.140716 -0.239003 17 8 0 -2.078566 0.001707 0.272557 18 6 0 -0.291716 0.704702 -1.100165 19 6 0 -1.426482 -1.138841 -0.238245 20 6 0 -0.292501 -0.705487 -1.099221 21 1 0 0.069933 1.345496 -1.907535 22 8 0 -1.887860 -2.217298 0.099039 23 1 0 0.063478 -1.347680 -1.908385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201369 0.8806859 0.6753175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5480516487 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504177664616E-01 A.U. after 13 cycles Convg = 0.3804D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099854 0.000075801 -0.000015754 2 1 -0.000008633 -0.000037434 -0.000008553 3 6 -0.000038741 -0.000003293 0.000111498 4 1 -0.000000210 -0.000005243 0.000004281 5 6 -0.000030906 0.000041431 -0.000088015 6 1 0.000005624 -0.000016168 -0.000001621 7 6 0.000090226 -0.000074659 0.000061373 8 1 0.000022458 0.000114706 -0.000015970 9 6 -0.000025294 -0.000039003 0.000008133 10 6 -0.000024395 -0.000082966 -0.000123993 11 1 0.000046217 0.000013574 -0.000013385 12 1 -0.000077020 -0.000016271 -0.000079209 13 1 -0.000038788 0.000095291 0.000201408 14 1 -0.000044790 -0.000024346 -0.000047014 15 8 0.000058695 -0.000032193 -0.000015152 16 6 0.000117303 0.000065439 -0.000081487 17 8 0.000018781 0.000049148 0.000068390 18 6 -0.000171712 0.000143414 0.000225660 19 6 -0.000022005 0.000008392 0.000032800 20 6 0.000019688 -0.000197621 -0.000116176 21 1 -0.000007208 -0.000161587 -0.000115063 22 8 0.000004874 -0.000023953 -0.000000395 23 1 0.000005982 0.000107539 0.000008243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225660 RMS 0.000077429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177561 RMS 0.000048443 Search for a saddle point. Step number 33 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05271 0.00252 0.01091 0.01222 0.01284 Eigenvalues --- 0.01662 0.01849 0.02175 0.02257 0.02719 Eigenvalues --- 0.02928 0.03015 0.03535 0.03941 0.04444 Eigenvalues --- 0.04807 0.05563 0.05980 0.06584 0.07587 Eigenvalues --- 0.08864 0.09398 0.09708 0.10143 0.10452 Eigenvalues --- 0.10697 0.11288 0.11452 0.11624 0.12127 Eigenvalues --- 0.14273 0.16264 0.16545 0.18093 0.21004 Eigenvalues --- 0.22106 0.24650 0.25597 0.27997 0.30808 Eigenvalues --- 0.32549 0.33292 0.34878 0.35314 0.35591 Eigenvalues --- 0.36545 0.36679 0.36970 0.39357 0.40135 Eigenvalues --- 0.42307 0.45774 0.47163 0.47514 0.51098 Eigenvalues --- 0.67977 0.69153 0.71947 0.83019 0.93925 Eigenvalues --- 1.19947 1.22590 1.85048 Eigenvectors required to have negative eigenvalues: D53 D52 D44 D48 D56 1 0.31554 -0.29785 -0.27530 -0.25982 0.25215 D16 D58 D19 D4 D46 1 0.20161 0.19695 -0.19368 -0.18730 -0.18463 RFO step: Lambda0=8.405332159D-08 Lambda=-1.63639735D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072698 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08298 0.00000 0.00000 -0.00004 -0.00004 2.08293 R2 2.63518 -0.00005 0.00000 -0.00012 -0.00012 2.63506 R3 2.81526 0.00004 0.00000 0.00001 0.00001 2.81526 R4 4.58064 0.00001 0.00000 -0.00060 -0.00060 4.58004 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07774 R6 2.63940 0.00009 0.00000 0.00011 0.00011 2.63951 R7 2.07772 0.00001 0.00000 0.00000 0.00000 2.07772 R8 2.63486 -0.00002 0.00000 0.00012 0.00012 2.63498 R9 2.08291 -0.00001 0.00000 0.00003 0.00003 2.08293 R10 2.81511 0.00007 0.00000 0.00006 0.00006 2.81518 R11 4.57769 0.00005 0.00000 0.00027 0.00027 4.57796 R12 2.87627 -0.00008 0.00000 0.00017 0.00017 2.87644 R13 2.12814 0.00000 0.00000 0.00002 0.00002 2.12816 R14 2.12399 0.00003 0.00000 0.00022 0.00022 2.12422 R15 2.12432 -0.00009 0.00000 -0.00038 -0.00038 2.12395 R16 2.12816 0.00000 0.00000 0.00002 0.00002 2.12818 R17 4.56271 -0.00003 0.00000 0.00318 0.00318 4.56588 R18 4.57012 0.00001 0.00000 -0.00041 -0.00041 4.56971 R19 2.30652 -0.00001 0.00000 -0.00005 -0.00005 2.30647 R20 2.66371 0.00006 0.00000 -0.00003 -0.00003 2.66368 R21 2.81234 -0.00018 0.00000 -0.00013 -0.00013 2.81221 R22 2.66376 0.00001 0.00000 0.00009 0.00009 2.66386 R23 2.66487 -0.00009 0.00000 -0.00013 -0.00013 2.66474 R24 2.06426 0.00008 0.00000 0.00047 0.00047 2.06473 R25 2.81245 0.00001 0.00000 -0.00003 -0.00003 2.81242 R26 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R27 2.06480 -0.00002 0.00000 0.00001 0.00001 2.06481 A1 2.10248 0.00001 0.00000 0.00025 0.00025 2.10273 A2 2.02193 0.00001 0.00000 0.00012 0.00012 2.02205 A3 2.08918 -0.00001 0.00000 -0.00017 -0.00017 2.08900 A4 2.10771 0.00000 0.00000 0.00003 0.00003 2.10774 A5 2.06167 -0.00001 0.00000 -0.00002 -0.00002 2.06166 A6 2.10122 0.00001 0.00000 0.00000 0.00000 2.10122 A7 2.10133 0.00001 0.00000 0.00003 0.00003 2.10136 A8 2.06143 -0.00002 0.00000 -0.00006 -0.00006 2.06137 A9 2.10790 0.00001 0.00000 0.00004 0.00004 2.10794 A10 2.10347 0.00000 0.00000 -0.00016 -0.00016 2.10332 A11 2.08906 0.00000 0.00000 -0.00016 -0.00016 2.08890 A12 2.02249 -0.00001 0.00000 -0.00023 -0.00023 2.02225 A13 1.98114 0.00003 0.00000 -0.00005 -0.00005 1.98109 A14 1.87345 -0.00004 0.00000 -0.00030 -0.00030 1.87315 A15 1.92353 0.00009 0.00000 0.00012 0.00012 1.92364 A16 1.90507 0.00001 0.00000 -0.00020 -0.00020 1.90488 A17 1.92123 -0.00011 0.00000 0.00008 0.00008 1.92131 A18 1.85441 0.00002 0.00000 0.00037 0.00037 1.85479 A19 1.98144 -0.00002 0.00000 -0.00005 -0.00005 1.98138 A20 1.92237 0.00018 0.00000 0.00070 0.00070 1.92306 A21 1.87294 -0.00003 0.00000 -0.00013 -0.00013 1.87281 A22 1.92193 -0.00017 0.00000 -0.00038 -0.00038 1.92155 A23 1.90452 0.00005 0.00000 0.00014 0.00014 1.90465 A24 1.85567 0.00000 0.00000 -0.00028 -0.00028 1.85539 A25 1.86395 -0.00002 0.00000 -0.00059 -0.00059 1.86337 A26 1.55604 0.00000 0.00000 0.00022 0.00022 1.55626 A27 1.54056 0.00002 0.00000 -0.00060 -0.00060 1.53996 A28 1.61150 0.00000 0.00000 0.00038 0.00038 1.61188 A29 2.02602 0.00007 0.00000 0.00031 0.00031 2.02633 A30 2.35380 -0.00004 0.00000 -0.00031 -0.00031 2.35349 A31 1.90336 -0.00003 0.00000 0.00000 0.00000 1.90336 A32 1.88350 0.00000 0.00000 -0.00006 -0.00006 1.88344 A33 1.86729 0.00009 0.00000 0.00010 0.00010 1.86738 A34 2.10344 -0.00014 0.00000 -0.00093 -0.00093 2.10251 A35 2.19851 0.00003 0.00000 0.00009 0.00009 2.19860 A36 1.90340 -0.00003 0.00000 0.00002 0.00002 1.90342 A37 2.02632 0.00002 0.00000 -0.00005 -0.00005 2.02627 A38 2.35346 0.00002 0.00000 0.00003 0.00003 2.35349 A39 1.86710 -0.00002 0.00000 -0.00005 -0.00005 1.86705 A40 2.19822 0.00002 0.00000 0.00041 0.00041 2.19864 A41 2.10077 0.00002 0.00000 0.00053 0.00053 2.10130 D1 -0.02231 -0.00001 0.00000 -0.00119 -0.00119 -0.02350 D2 2.95011 -0.00001 0.00000 -0.00109 -0.00109 2.94903 D3 2.71104 0.00000 0.00000 -0.00061 -0.00061 2.71043 D4 -0.59972 -0.00001 0.00000 -0.00051 -0.00051 -0.60023 D5 -2.95913 0.00004 0.00000 0.00135 0.00135 -2.95778 D6 1.21730 0.00003 0.00000 0.00184 0.00184 1.21914 D7 -0.79504 -0.00002 0.00000 0.00150 0.00150 -0.79353 D8 0.57251 0.00003 0.00000 0.00076 0.00076 0.57328 D9 -1.53424 0.00003 0.00000 0.00125 0.00125 -1.53299 D10 2.73661 -0.00002 0.00000 0.00092 0.00092 2.73752 D11 -2.97267 0.00001 0.00000 -0.00012 -0.00012 -2.97279 D12 0.00089 -0.00002 0.00000 -0.00012 -0.00012 0.00077 D13 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D14 2.97397 -0.00002 0.00000 -0.00001 -0.00001 2.97396 D15 -2.94649 -0.00001 0.00000 -0.00115 -0.00115 -2.94764 D16 0.59920 0.00003 0.00000 0.00045 0.00045 0.59965 D17 0.02641 -0.00003 0.00000 -0.00115 -0.00115 0.02526 D18 -2.71109 0.00001 0.00000 0.00045 0.00045 -2.71064 D19 -0.57476 -0.00002 0.00000 -0.00014 -0.00014 -0.57491 D20 -2.73911 0.00008 0.00000 -0.00014 -0.00014 -2.73924 D21 1.53113 0.00001 0.00000 -0.00010 -0.00010 1.53103 D22 2.95281 0.00002 0.00000 0.00137 0.00137 2.95418 D23 0.78847 0.00012 0.00000 0.00138 0.00138 0.78984 D24 -1.22448 0.00005 0.00000 0.00142 0.00142 -1.22306 D25 0.00160 -0.00001 0.00000 -0.00040 -0.00040 0.00120 D26 2.16618 0.00007 0.00000 0.00018 0.00018 2.16636 D27 -2.08640 0.00000 0.00000 -0.00029 -0.00029 -2.08669 D28 2.09044 -0.00004 0.00000 -0.00096 -0.00096 2.08948 D29 -2.02817 0.00005 0.00000 -0.00037 -0.00037 -2.02854 D30 0.00244 -0.00002 0.00000 -0.00085 -0.00085 0.00159 D31 -2.16374 -0.00007 0.00000 -0.00058 -0.00058 -2.16431 D32 0.00084 0.00002 0.00000 0.00001 0.00001 0.00085 D33 2.03145 -0.00005 0.00000 -0.00047 -0.00047 2.03098 D34 0.74343 -0.00006 0.00000 -0.00164 -0.00164 0.74180 D35 -1.45497 -0.00004 0.00000 -0.00179 -0.00179 -1.45676 D36 2.76726 0.00000 0.00000 -0.00159 -0.00159 2.76566 D37 -2.42624 0.00001 0.00000 0.00191 0.00191 -2.42433 D38 1.83015 -0.00006 0.00000 0.00159 0.00159 1.83174 D39 -0.07235 -0.00003 0.00000 0.00162 0.00162 -0.07073 D40 -1.61776 -0.00002 0.00000 -0.00010 -0.00010 -1.61786 D41 3.12588 -0.00003 0.00000 -0.00003 -0.00003 3.12585 D42 -0.01433 -0.00001 0.00000 0.00010 0.00010 -0.01423 D43 1.56118 0.00003 0.00000 -0.00039 -0.00039 1.56079 D44 -2.04743 0.00002 0.00000 -0.00172 -0.00172 -2.04915 D45 -3.13151 0.00003 0.00000 0.00029 0.00029 -3.13123 D46 -0.45693 0.00002 0.00000 -0.00105 -0.00105 -0.45799 D47 0.00833 0.00001 0.00000 0.00012 0.00012 0.00845 D48 2.68290 0.00000 0.00000 -0.00122 -0.00121 2.68169 D49 0.01480 0.00001 0.00000 -0.00027 -0.00027 0.01453 D50 -3.12475 0.00001 0.00000 -0.00025 -0.00025 -3.12499 D51 0.00075 0.00000 0.00000 -0.00028 -0.00028 0.00047 D52 2.63551 0.00003 0.00000 0.00164 0.00164 2.63715 D53 -2.64110 0.00007 0.00000 0.00151 0.00151 -2.63959 D54 -0.00634 0.00010 0.00000 0.00343 0.00343 -0.00291 D55 -0.00959 0.00000 0.00000 0.00035 0.00035 -0.00925 D56 -2.67832 -0.00004 0.00000 -0.00142 -0.00142 -2.67974 D57 3.12941 0.00000 0.00000 0.00032 0.00032 3.12972 D58 0.46068 -0.00003 0.00000 -0.00145 -0.00145 0.45923 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002530 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-7.762734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090806 -0.103747 0.000559 2 1 0 -0.056355 -0.296866 1.085203 3 6 0 1.083876 0.127570 -0.714286 4 1 0 2.058280 0.142831 -0.205185 5 6 0 1.015340 0.133412 -2.109359 6 1 0 1.935070 0.152945 -2.711497 7 6 0 -0.224155 -0.091501 -2.707136 8 1 0 -0.297228 -0.276931 -3.791208 9 6 0 -1.388288 0.402462 -0.528327 10 6 0 -1.462705 0.410151 -2.048631 11 1 0 -1.518522 1.454046 -0.146914 12 1 0 -2.240549 -0.194588 -0.103176 13 1 0 -2.353033 -0.182129 -2.394710 14 1 0 -1.627375 1.465791 -2.404719 15 8 0 -2.277776 -2.643776 -3.483811 16 6 0 -1.675082 -2.503040 -2.431836 17 8 0 -2.427297 -2.696301 -1.255538 18 6 0 -0.274110 -2.163410 -2.062327 19 6 0 -1.565549 -2.513969 -0.154964 20 6 0 -0.206303 -2.169729 -0.653853 21 1 0 0.548739 -2.387134 -2.745456 22 8 0 -2.064445 -2.665984 0.948529 23 1 0 0.677612 -2.401695 -0.054876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102241 0.000000 3 C 1.394414 2.172196 0.000000 4 H 2.172948 2.515973 1.099491 0.000000 5 C 2.394067 3.396895 1.396768 2.171104 0.000000 6 H 3.394895 4.310804 2.171181 2.509359 1.099480 7 C 2.711004 3.801600 2.393823 3.394729 1.394371 8 H 3.801328 4.882397 3.396839 4.310937 2.172517 9 C 1.489774 2.206033 2.494342 3.471407 2.889546 10 C 2.519003 3.506937 2.888842 3.983352 2.494189 11 H 2.118216 2.592631 2.975555 3.810012 3.466370 12 H 2.154160 2.488655 3.395445 4.313257 3.838381 13 H 3.295622 4.171053 3.838239 4.935514 3.395133 14 H 3.257277 4.213623 3.463998 4.491350 2.974292 15 O 4.834813 5.596301 5.162493 6.108679 4.521781 16 C 3.766043 4.456124 4.181141 5.088870 3.780641 17 O 3.709219 4.105815 4.538230 5.411498 4.537404 18 C 2.920840 3.665834 2.984950 3.769319 2.634442 19 C 2.829881 2.954864 3.782859 4.493690 4.182018 20 C 2.170225 2.560158 2.635487 3.267655 2.985861 21 H 3.628150 4.405599 3.276546 3.890040 2.641115 22 O 3.370306 3.108669 4.525574 5.120289 5.164530 23 H 2.423655 2.503755 2.645194 2.898870 3.280507 6 7 8 9 10 6 H 0.000000 7 C 2.173022 0.000000 8 H 2.516689 1.102241 0.000000 9 C 3.984119 2.519209 3.506905 0.000000 10 C 3.471372 1.489728 2.206126 1.522144 0.000000 11 H 4.494135 3.258656 4.215296 1.126173 2.170107 12 H 4.935576 3.295009 4.169515 1.124086 2.180722 13 H 4.312824 2.153589 2.487072 2.180794 1.123943 14 H 3.809028 2.117933 2.593978 2.169949 1.126184 15 O 5.115290 3.366704 3.101454 4.336547 3.471391 16 C 4.490620 2.827809 2.949904 3.485332 2.945952 17 O 5.410015 3.707553 4.101239 3.348239 3.348056 18 C 3.266098 2.170502 2.558977 3.190336 2.834812 19 C 5.089462 3.765803 4.453678 2.945571 3.485259 20 C 3.770171 2.921528 3.665235 2.833551 3.190570 21 H 2.893971 2.422553 2.502441 4.055808 3.515149 22 O 6.110505 4.835134 5.594259 3.471837 4.336781 23 H 3.894229 3.631070 4.407393 3.515024 4.057400 11 12 13 14 15 11 H 0.000000 12 H 1.800342 0.000000 13 H 2.902768 2.294327 0.000000 14 H 2.260458 2.903437 1.800644 0.000000 15 O 5.338867 4.174758 2.692864 4.298373 0.000000 16 C 4.572080 3.327366 2.418187 3.969211 1.220532 17 O 4.390934 2.760685 2.761211 4.391299 2.233901 18 C 4.278242 3.403148 2.890998 3.888400 2.503208 19 C 3.968302 2.416161 3.327772 4.572058 3.406661 20 C 3.887242 2.888353 3.404348 4.278082 3.538981 21 H 5.077465 4.423689 3.661331 4.438085 2.932613 22 O 4.297985 2.691634 4.174933 5.339183 4.437526 23 H 4.438267 3.659142 4.425619 5.078600 4.533269 16 17 18 19 20 16 C 0.000000 17 O 1.409558 0.000000 18 C 1.488156 2.360316 0.000000 19 C 2.279532 1.409652 2.329966 0.000000 20 C 2.330157 2.360534 1.410119 1.488268 0.000000 21 H 2.248815 3.342488 1.092611 3.346184 2.234314 22 O 3.406614 2.233941 3.538803 1.220533 2.503315 23 H 3.345950 3.341982 2.234371 2.248199 1.092652 21 22 23 21 H 0.000000 22 O 4.533432 0.000000 23 H 2.693704 2.931816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370618 -1.356082 0.133303 2 1 0 1.212250 -2.441915 0.029281 3 6 0 2.306584 -0.698281 -0.663977 4 1 0 2.915382 -1.254123 -1.391496 5 6 0 2.306228 0.698486 -0.663527 6 1 0 2.914395 1.255235 -1.390864 7 6 0 1.370429 1.354921 0.134999 8 1 0 1.209808 2.440480 0.031565 9 6 0 0.965888 -0.762580 1.438437 10 6 0 0.966700 0.759564 1.439546 11 1 0 1.692677 -1.132807 2.214953 12 1 0 -0.044849 -1.148250 1.743789 13 1 0 -0.043146 1.146075 1.746252 14 1 0 1.695180 1.127650 2.215510 15 8 0 -1.883057 2.219928 0.099109 16 6 0 -1.424371 1.140471 -0.238645 17 8 0 -2.078469 0.001370 0.272686 18 6 0 -0.291796 0.704653 -1.100008 19 6 0 -1.426332 -1.139060 -0.238445 20 6 0 -0.292634 -0.705466 -1.099647 21 1 0 0.068435 1.345995 -1.907914 22 8 0 -1.887536 -2.217596 0.098827 23 1 0 0.064483 -1.347707 -1.908276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200615 0.8808242 0.6754035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5541093520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504187638125E-01 A.U. after 12 cycles Convg = 0.5724D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020489 0.000025945 -0.000026536 2 1 -0.000000202 -0.000012343 0.000001433 3 6 0.000025178 -0.000011233 0.000006287 4 1 0.000000471 -0.000015453 -0.000000601 5 6 -0.000007736 0.000066633 0.000023616 6 1 0.000000517 -0.000013982 0.000001301 7 6 0.000069834 -0.000048352 0.000034843 8 1 0.000021435 0.000077130 -0.000014752 9 6 -0.000029624 -0.000064078 -0.000008832 10 6 0.000023833 -0.000009816 -0.000005160 11 1 0.000010204 -0.000002420 0.000003676 12 1 -0.000001803 0.000022719 -0.000113792 13 1 -0.000091219 -0.000000400 0.000122046 14 1 -0.000032518 -0.000013780 -0.000024387 15 8 -0.000008552 -0.000044644 -0.000037589 16 6 0.000055418 0.000018101 -0.000043609 17 8 0.000018460 0.000063591 0.000050241 18 6 0.000021397 0.000067237 0.000015971 19 6 0.000014127 0.000011235 0.000039912 20 6 -0.000010195 -0.000057725 -0.000007319 21 1 -0.000069765 -0.000086936 0.000000504 22 8 0.000003311 -0.000019907 -0.000001655 23 1 -0.000033062 0.000048479 -0.000015600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122046 RMS 0.000040028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165403 RMS 0.000039568 Search for a saddle point. Step number 34 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05247 0.00200 0.00951 0.01182 0.01307 Eigenvalues --- 0.01659 0.01806 0.02121 0.02210 0.02722 Eigenvalues --- 0.02989 0.03022 0.03528 0.03930 0.04438 Eigenvalues --- 0.04807 0.05565 0.05929 0.06571 0.07583 Eigenvalues --- 0.08871 0.09390 0.09696 0.10150 0.10457 Eigenvalues --- 0.10697 0.11287 0.11452 0.11622 0.12125 Eigenvalues --- 0.14259 0.16270 0.16544 0.18086 0.20992 Eigenvalues --- 0.22140 0.24656 0.25572 0.28011 0.30831 Eigenvalues --- 0.32549 0.33293 0.34882 0.35316 0.35588 Eigenvalues --- 0.36552 0.36679 0.36969 0.39357 0.40140 Eigenvalues --- 0.42302 0.45778 0.47157 0.47477 0.51094 Eigenvalues --- 0.67765 0.69123 0.71915 0.82872 0.93914 Eigenvalues --- 1.19943 1.22588 1.84905 Eigenvectors required to have negative eigenvalues: D53 D52 D44 D56 D48 1 0.31229 -0.30701 -0.26824 0.25887 -0.25459 D58 D16 D19 D4 D46 1 0.20355 0.20064 -0.19307 -0.19095 -0.18163 RFO step: Lambda0=5.399934791D-09 Lambda=-1.04225854D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109537 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R2 2.63506 0.00000 0.00000 -0.00007 -0.00007 2.63499 R3 2.81526 0.00002 0.00000 -0.00003 -0.00003 2.81524 R4 4.58004 0.00000 0.00000 -0.00015 -0.00015 4.57990 R5 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07772 R6 2.63951 -0.00001 0.00000 -0.00009 -0.00009 2.63942 R7 2.07772 0.00000 0.00000 0.00001 0.00001 2.07772 R8 2.63498 0.00001 0.00000 0.00008 0.00008 2.63506 R9 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R10 2.81518 0.00008 0.00000 0.00011 0.00011 2.81528 R11 4.57796 0.00005 0.00000 0.00089 0.00089 4.57885 R12 2.87644 -0.00013 0.00000 -0.00012 -0.00012 2.87631 R13 2.12816 0.00000 0.00000 0.00002 0.00002 2.12818 R14 2.12422 -0.00007 0.00000 -0.00035 -0.00036 2.12386 R15 2.12395 0.00005 0.00000 0.00035 0.00035 2.12430 R16 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 R17 4.56588 -0.00005 0.00000 0.00517 0.00517 4.57105 R18 4.56971 0.00000 0.00000 -0.00365 -0.00365 4.56606 R19 2.30647 0.00004 0.00000 0.00003 0.00003 2.30650 R20 2.66368 0.00005 0.00000 0.00000 0.00000 2.66368 R21 2.81221 -0.00007 0.00000 0.00021 0.00021 2.81242 R22 2.66386 0.00001 0.00000 0.00002 0.00002 2.66388 R23 2.66474 -0.00001 0.00000 0.00002 0.00002 2.66476 R24 2.06473 -0.00006 0.00000 -0.00027 -0.00027 2.06446 R25 2.81242 -0.00002 0.00000 -0.00023 -0.00023 2.81219 R26 2.30647 0.00000 0.00000 -0.00001 -0.00001 2.30646 R27 2.06481 -0.00004 0.00000 -0.00021 -0.00021 2.06461 A1 2.10273 -0.00001 0.00000 0.00017 0.00017 2.10290 A2 2.02205 0.00000 0.00000 0.00018 0.00018 2.02224 A3 2.08900 0.00000 0.00000 0.00008 0.00008 2.08909 A4 2.10774 0.00001 0.00000 0.00015 0.00015 2.10788 A5 2.06166 -0.00002 0.00000 -0.00026 -0.00026 2.06140 A6 2.10122 0.00001 0.00000 0.00010 0.00010 2.10132 A7 2.10136 0.00000 0.00000 -0.00004 -0.00004 2.10132 A8 2.06137 -0.00001 0.00000 0.00013 0.00013 2.06150 A9 2.10794 0.00000 0.00000 -0.00017 -0.00017 2.10777 A10 2.10332 0.00000 0.00000 -0.00042 -0.00042 2.10289 A11 2.08890 0.00000 0.00000 0.00020 0.00020 2.08909 A12 2.02225 0.00000 0.00000 -0.00028 -0.00028 2.02197 A13 1.98109 0.00003 0.00000 0.00004 0.00004 1.98113 A14 1.87315 -0.00003 0.00000 -0.00009 -0.00009 1.87306 A15 1.92364 0.00008 0.00000 0.00012 0.00012 1.92377 A16 1.90488 0.00002 0.00000 0.00012 0.00012 1.90499 A17 1.92131 -0.00011 0.00000 -0.00015 -0.00015 1.92116 A18 1.85479 0.00001 0.00000 -0.00005 -0.00005 1.85474 A19 1.98138 -0.00002 0.00000 -0.00015 -0.00015 1.98124 A20 1.92306 0.00017 0.00000 0.00078 0.00078 1.92384 A21 1.87281 -0.00002 0.00000 -0.00009 -0.00009 1.87272 A22 1.92155 -0.00016 0.00000 -0.00048 -0.00048 1.92107 A23 1.90465 0.00004 0.00000 0.00020 0.00020 1.90486 A24 1.85539 0.00001 0.00000 -0.00027 -0.00027 1.85513 A25 1.86337 0.00001 0.00000 0.00102 0.00102 1.86439 A26 1.55626 0.00002 0.00000 0.00094 0.00094 1.55720 A27 1.53996 0.00001 0.00000 -0.00108 -0.00108 1.53888 A28 1.61188 -0.00002 0.00000 0.00001 0.00001 1.61189 A29 2.02633 0.00004 0.00000 0.00008 0.00008 2.02641 A30 2.35349 -0.00001 0.00000 -0.00008 -0.00008 2.35341 A31 1.90336 -0.00003 0.00000 -0.00001 -0.00001 1.90335 A32 1.88344 0.00002 0.00000 0.00004 0.00004 1.88348 A33 1.86738 0.00003 0.00000 -0.00018 -0.00018 1.86720 A34 2.10251 -0.00007 0.00000 -0.00014 -0.00014 2.10236 A35 2.19860 0.00002 0.00000 -0.00032 -0.00032 2.19827 A36 1.90342 -0.00003 0.00000 -0.00005 -0.00005 1.90337 A37 2.02627 0.00001 0.00000 -0.00003 -0.00003 2.02623 A38 2.35349 0.00002 0.00000 0.00009 0.00009 2.35358 A39 1.86705 0.00001 0.00000 0.00020 0.00020 1.86725 A40 2.19864 0.00000 0.00000 0.00013 0.00013 2.19877 A41 2.10130 -0.00001 0.00000 0.00010 0.00010 2.10140 D1 -0.02350 0.00000 0.00000 -0.00076 -0.00076 -0.02427 D2 2.94903 0.00000 0.00000 -0.00085 -0.00085 2.94818 D3 2.71043 0.00000 0.00000 0.00051 0.00051 2.71093 D4 -0.60023 0.00000 0.00000 0.00042 0.00042 -0.59980 D5 -2.95778 0.00004 0.00000 0.00271 0.00271 -2.95507 D6 1.21914 0.00001 0.00000 0.00260 0.00260 1.22174 D7 -0.79353 -0.00003 0.00000 0.00264 0.00264 -0.79089 D8 0.57328 0.00004 0.00000 0.00150 0.00150 0.57477 D9 -1.53299 0.00001 0.00000 0.00138 0.00138 -1.53160 D10 2.73752 -0.00002 0.00000 0.00142 0.00142 2.73895 D11 -2.97279 0.00001 0.00000 -0.00078 -0.00078 -2.97356 D12 0.00077 -0.00003 0.00000 -0.00130 -0.00130 -0.00053 D13 0.00040 0.00000 0.00000 -0.00086 -0.00086 -0.00046 D14 2.97396 -0.00003 0.00000 -0.00138 -0.00138 2.97258 D15 -2.94764 0.00001 0.00000 -0.00111 -0.00111 -2.94875 D16 0.59965 0.00004 0.00000 0.00038 0.00038 0.60003 D17 0.02526 -0.00002 0.00000 -0.00162 -0.00162 0.02364 D18 -2.71064 0.00000 0.00000 -0.00014 -0.00014 -2.71077 D19 -0.57491 -0.00001 0.00000 0.00152 0.00152 -0.57338 D20 -2.73924 0.00008 0.00000 0.00166 0.00166 -2.73758 D21 1.53103 0.00000 0.00000 0.00162 0.00162 1.53266 D22 2.95418 0.00001 0.00000 0.00298 0.00298 2.95716 D23 0.78984 0.00011 0.00000 0.00312 0.00312 0.79296 D24 -1.22306 0.00003 0.00000 0.00308 0.00308 -1.21998 D25 0.00120 -0.00002 0.00000 -0.00219 -0.00219 -0.00098 D26 2.16636 0.00006 0.00000 -0.00164 -0.00164 2.16472 D27 -2.08669 -0.00001 0.00000 -0.00212 -0.00212 -2.08881 D28 2.08948 -0.00002 0.00000 -0.00219 -0.00219 2.08729 D29 -2.02854 0.00005 0.00000 -0.00165 -0.00165 -2.03019 D30 0.00159 -0.00001 0.00000 -0.00212 -0.00212 -0.00053 D31 -2.16431 -0.00006 0.00000 -0.00226 -0.00226 -2.16657 D32 0.00085 0.00001 0.00000 -0.00172 -0.00172 -0.00087 D33 2.03098 -0.00005 0.00000 -0.00219 -0.00219 2.02879 D34 0.74180 -0.00004 0.00000 -0.00216 -0.00216 0.73964 D35 -1.45676 -0.00002 0.00000 -0.00219 -0.00219 -1.45895 D36 2.76566 0.00002 0.00000 -0.00202 -0.00202 2.76364 D37 -2.42433 -0.00004 0.00000 0.00215 0.00215 -2.42218 D38 1.83174 -0.00007 0.00000 0.00207 0.00207 1.83381 D39 -0.07073 -0.00004 0.00000 0.00211 0.00211 -0.06862 D40 -1.61786 0.00000 0.00000 0.00015 0.00015 -1.61771 D41 3.12585 -0.00003 0.00000 -0.00036 -0.00036 3.12548 D42 -0.01423 -0.00002 0.00000 -0.00021 -0.00021 -0.01444 D43 1.56079 0.00001 0.00000 -0.00094 -0.00094 1.55985 D44 -2.04915 0.00001 0.00000 -0.00225 -0.00225 -2.05140 D45 -3.13123 0.00002 0.00000 0.00039 0.00039 -3.13084 D46 -0.45799 0.00001 0.00000 -0.00092 -0.00092 -0.45890 D47 0.00845 0.00001 0.00000 0.00020 0.00020 0.00865 D48 2.68169 0.00000 0.00000 -0.00111 -0.00111 2.68058 D49 0.01453 0.00002 0.00000 0.00014 0.00014 0.01467 D50 -3.12499 0.00002 0.00000 0.00022 0.00022 -3.12478 D51 0.00047 0.00001 0.00000 -0.00011 -0.00011 0.00037 D52 2.63715 0.00000 0.00000 0.00078 0.00078 2.63793 D53 -2.63959 0.00005 0.00000 0.00123 0.00123 -2.63836 D54 -0.00291 0.00004 0.00000 0.00211 0.00211 -0.00080 D55 -0.00925 -0.00002 0.00000 -0.00002 -0.00002 -0.00926 D56 -2.67974 -0.00002 0.00000 -0.00085 -0.00085 -2.68059 D57 3.12972 -0.00001 0.00000 -0.00011 -0.00011 3.12961 D58 0.45923 -0.00001 0.00000 -0.00094 -0.00094 0.45828 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004865 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-5.184104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090580 -0.103131 0.000820 2 1 0 -0.056385 -0.297370 1.085275 3 6 0 1.084229 0.127609 -0.713932 4 1 0 2.058708 0.142055 -0.204975 5 6 0 1.015357 0.133801 -2.108940 6 1 0 1.934966 0.153610 -2.711258 7 6 0 -0.224094 -0.091749 -2.706672 8 1 0 -0.296805 -0.275823 -3.791016 9 6 0 -1.387849 0.403536 -0.528111 10 6 0 -1.463070 0.409217 -2.048319 11 1 0 -1.516895 1.455729 -0.147937 12 1 0 -2.240387 -0.192013 -0.101910 13 1 0 -2.353429 -0.184352 -2.392707 14 1 0 -1.629189 1.464135 -2.405866 15 8 0 -2.277554 -2.644036 -3.484503 16 6 0 -1.675091 -2.503097 -2.432403 17 8 0 -2.427396 -2.696445 -1.256177 18 6 0 -0.274090 -2.163289 -2.062720 19 6 0 -1.565741 -2.514305 -0.155483 20 6 0 -0.206605 -2.169930 -0.654219 21 1 0 0.548755 -2.387890 -2.745337 22 8 0 -2.064737 -2.666662 0.947912 23 1 0 0.677222 -2.401192 -0.055039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102244 0.000000 3 C 1.394377 2.172269 0.000000 4 H 2.172995 2.516239 1.099480 0.000000 5 C 2.393808 3.396697 1.396721 2.171113 0.000000 6 H 3.394720 4.310746 2.171115 2.509363 1.099482 7 C 2.710805 3.801219 2.393917 3.394751 1.394415 8 H 3.801364 4.882261 3.396830 4.310771 2.172311 9 C 1.489760 2.206146 2.494360 3.471533 2.889147 10 C 2.518968 3.506771 2.889399 3.983995 2.494420 11 H 2.118147 2.593696 2.974912 3.809715 3.464870 12 H 2.154094 2.488045 3.395556 4.313286 3.838514 13 H 3.294852 4.169597 3.838372 4.935551 3.395653 14 H 3.258186 4.214816 3.465772 4.493596 2.975160 15 O 4.835962 5.596723 5.163300 6.109073 4.522368 16 C 3.767105 4.456400 4.181819 5.089157 3.781054 17 O 3.710260 4.106051 4.538813 5.411769 4.537625 18 C 2.921664 3.665913 2.985376 3.769319 2.634659 19 C 2.830952 2.955069 3.783373 4.493921 4.182167 20 C 2.171219 2.560251 2.636002 3.267834 2.986064 21 H 3.629084 4.405685 3.277358 3.890247 2.642279 22 O 3.371345 3.109002 4.526109 5.120629 5.164679 23 H 2.423576 2.502910 2.644736 2.898118 3.280096 6 7 8 9 10 6 H 0.000000 7 C 2.172962 0.000000 8 H 2.516166 1.102257 0.000000 9 C 3.983678 2.519079 3.506915 0.000000 10 C 3.471523 1.489784 2.206002 1.522079 0.000000 11 H 4.492380 3.257783 4.214132 1.126186 2.170147 12 H 4.935760 3.295493 4.170615 1.123898 2.180415 13 H 4.313471 2.154349 2.488642 2.180522 1.124129 14 H 3.809717 2.117912 2.592554 2.170041 1.126183 15 O 5.115668 3.366881 3.102539 4.338148 3.471075 16 C 4.490921 2.827581 2.950636 3.486740 2.945173 17 O 5.410202 3.707144 4.101736 3.349720 3.347021 18 C 3.266275 2.169896 2.559307 3.191249 2.834019 19 C 5.089667 3.765283 4.453998 2.946912 3.484300 20 C 3.770488 2.920908 3.665416 2.834425 3.189705 21 H 2.895163 2.423025 2.503845 4.056918 3.515264 22 O 6.110735 4.834679 5.594562 3.473174 4.335947 23 H 3.894154 3.630021 4.407204 3.514942 4.056158 11 12 13 14 15 11 H 0.000000 12 H 1.800170 0.000000 13 H 2.903213 2.293597 0.000000 14 H 2.260736 2.902517 1.800613 0.000000 15 O 5.340351 4.178006 2.692178 4.296615 0.000000 16 C 4.573414 3.330445 2.416257 3.967586 1.220549 17 O 4.392922 2.763962 2.758221 4.389686 2.233973 18 C 4.278814 3.405441 2.889418 3.887447 2.503289 19 C 3.970341 2.418895 3.324801 4.571240 3.406741 20 C 3.888262 2.890236 3.402016 4.277668 3.538943 21 H 5.078071 4.425934 3.660956 4.438105 2.932575 22 O 4.300596 2.693857 4.171923 5.338634 4.437579 23 H 4.438313 3.659933 4.423112 5.078058 4.533310 16 17 18 19 20 16 C 0.000000 17 O 1.409558 0.000000 18 C 1.488268 2.360402 0.000000 19 C 2.279572 1.409664 2.330049 0.000000 20 C 2.330105 2.360399 1.410132 1.488147 0.000000 21 H 2.248709 3.342197 1.092467 3.345806 2.234022 22 O 3.406626 2.233924 3.538884 1.220528 2.503241 23 H 3.345986 3.341941 2.234362 2.248059 1.092543 21 22 23 21 H 0.000000 22 O 4.533005 0.000000 23 H 2.693397 2.931676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372371 -1.355405 0.133252 2 1 0 1.213841 -2.441153 0.028557 3 6 0 2.307380 -0.696826 -0.664444 4 1 0 2.915990 -1.251926 -1.392670 5 6 0 2.305961 0.699893 -0.663288 6 1 0 2.913773 1.257435 -1.390318 7 6 0 1.369220 1.355398 0.134976 8 1 0 1.209011 2.441104 0.032286 9 6 0 0.967748 -0.762400 1.438630 10 6 0 0.965265 0.759677 1.439351 11 1 0 1.696139 -1.130983 2.214443 12 1 0 -0.041691 -1.149959 1.745190 13 1 0 -0.045938 1.143634 1.745474 14 1 0 1.692072 1.129749 2.215938 15 8 0 -1.884839 2.218942 0.099272 16 6 0 -1.425299 1.139795 -0.238372 17 8 0 -2.078569 0.000163 0.272834 18 6 0 -0.292282 0.704852 -1.099789 19 6 0 -1.425761 -1.139777 -0.238569 20 6 0 -0.292441 -0.705281 -1.099604 21 1 0 0.066677 1.346096 -1.908145 22 8 0 -1.886400 -2.218636 0.098422 23 1 0 0.065624 -1.347300 -1.907843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200821 0.8806421 0.6753008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5414765128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504191487448E-01 A.U. after 12 cycles Convg = 0.7012D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024196 -0.000034042 0.000008646 2 1 0.000002191 0.000030128 -0.000001617 3 6 -0.000057105 -0.000026932 0.000068627 4 1 -0.000000783 0.000000651 0.000003815 5 6 -0.000017215 0.000004565 -0.000064812 6 1 0.000004554 -0.000005878 -0.000003086 7 6 0.000025081 0.000028313 -0.000010870 8 1 0.000009012 0.000017718 -0.000006242 9 6 0.000053494 -0.000016788 0.000014385 10 6 -0.000016657 -0.000016160 -0.000035647 11 1 0.000015724 0.000003694 0.000000558 12 1 -0.000068551 -0.000075398 -0.000057181 13 1 0.000042705 0.000046491 0.000091922 14 1 -0.000028914 -0.000007986 -0.000007541 15 8 0.000011821 -0.000036527 0.000017389 16 6 0.000054542 0.000000937 -0.000065632 17 8 0.000007714 0.000057684 0.000007945 18 6 -0.000082782 0.000026489 0.000143344 19 6 -0.000012656 0.000057396 0.000022869 20 6 0.000004726 -0.000006942 -0.000060995 21 1 0.000010346 -0.000051946 -0.000089241 22 8 -0.000001916 -0.000013670 0.000009841 23 1 0.000020474 0.000018203 0.000013523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143344 RMS 0.000040081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136370 RMS 0.000034539 Search for a saddle point. Step number 35 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05283 0.00242 0.00953 0.01255 0.01308 Eigenvalues --- 0.01593 0.01816 0.02047 0.02166 0.02729 Eigenvalues --- 0.02943 0.03024 0.03520 0.03916 0.04431 Eigenvalues --- 0.04810 0.05567 0.05896 0.06567 0.07583 Eigenvalues --- 0.08878 0.09390 0.09687 0.10149 0.10464 Eigenvalues --- 0.10701 0.11287 0.11451 0.11622 0.12128 Eigenvalues --- 0.14241 0.16274 0.16543 0.18096 0.20982 Eigenvalues --- 0.22142 0.24671 0.25553 0.27991 0.30829 Eigenvalues --- 0.32550 0.33295 0.34889 0.35319 0.35586 Eigenvalues --- 0.36552 0.36679 0.36968 0.39358 0.40144 Eigenvalues --- 0.42299 0.45773 0.47145 0.47462 0.51088 Eigenvalues --- 0.67536 0.69116 0.71879 0.82798 0.93900 Eigenvalues --- 1.19941 1.22582 1.84934 Eigenvectors required to have negative eigenvalues: D52 D53 D56 D44 D48 1 -0.31287 0.30602 0.26522 -0.26110 -0.24893 D58 D16 D19 D4 D46 1 0.21015 0.19921 -0.19567 -0.19509 -0.18240 RFO step: Lambda0=1.768408959D-08 Lambda=-3.86081643D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024779 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00001 0.00000 -0.00002 -0.00002 2.08292 R2 2.63499 -0.00003 0.00000 0.00000 0.00000 2.63499 R3 2.81524 -0.00003 0.00000 0.00000 0.00000 2.81524 R4 4.57990 -0.00002 0.00000 -0.00063 -0.00063 4.57927 R5 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.63942 0.00009 0.00000 0.00009 0.00009 2.63951 R7 2.07772 0.00001 0.00000 0.00000 0.00000 2.07772 R8 2.63506 -0.00002 0.00000 0.00000 0.00000 2.63506 R9 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R10 2.81528 0.00001 0.00000 0.00001 0.00001 2.81529 R11 4.57885 0.00002 0.00000 0.00027 0.00027 4.57912 R12 2.87631 -0.00005 0.00000 0.00009 0.00009 2.87640 R13 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12817 R14 2.12386 0.00005 0.00000 0.00024 0.00024 2.12410 R15 2.12430 -0.00010 0.00000 -0.00032 -0.00032 2.12398 R16 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12816 R17 4.57105 -0.00007 0.00000 -0.00116 -0.00116 4.56989 R18 4.56606 0.00002 0.00000 0.00060 0.00060 4.56666 R19 2.30650 -0.00002 0.00000 -0.00004 -0.00004 2.30647 R20 2.66368 0.00001 0.00000 0.00000 0.00000 2.66368 R21 2.81242 -0.00006 0.00000 -0.00010 -0.00010 2.81231 R22 2.66388 0.00003 0.00000 -0.00001 -0.00001 2.66387 R23 2.66476 -0.00005 0.00000 -0.00004 -0.00004 2.66473 R24 2.06446 0.00007 0.00000 0.00025 0.00025 2.06471 R25 2.81219 0.00002 0.00000 0.00010 0.00010 2.81229 R26 2.30646 0.00001 0.00000 0.00001 0.00001 2.30647 R27 2.06461 0.00003 0.00000 0.00008 0.00008 2.06468 A1 2.10290 0.00002 0.00000 -0.00001 -0.00001 2.10289 A2 2.02224 0.00001 0.00000 -0.00007 -0.00007 2.02217 A3 2.08909 -0.00003 0.00000 -0.00013 -0.00013 2.08896 A4 2.10788 -0.00002 0.00000 -0.00007 -0.00007 2.10781 A5 2.06140 0.00002 0.00000 0.00013 0.00013 2.06152 A6 2.10132 -0.00001 0.00000 -0.00004 -0.00004 2.10128 A7 2.10132 0.00001 0.00000 0.00001 0.00001 2.10133 A8 2.06150 -0.00002 0.00000 -0.00007 -0.00007 2.06143 A9 2.10777 0.00001 0.00000 0.00007 0.00007 2.10784 A10 2.10289 0.00002 0.00000 0.00004 0.00004 2.10293 A11 2.08909 -0.00004 0.00000 -0.00006 -0.00006 2.08904 A12 2.02197 0.00002 0.00000 -0.00001 -0.00001 2.02196 A13 1.98113 0.00002 0.00000 0.00004 0.00004 1.98116 A14 1.87306 -0.00001 0.00000 -0.00003 -0.00003 1.87303 A15 1.92377 0.00006 0.00000 -0.00005 -0.00005 1.92371 A16 1.90499 0.00000 0.00000 -0.00007 -0.00007 1.90493 A17 1.92116 -0.00007 0.00000 -0.00006 -0.00006 1.92110 A18 1.85474 0.00001 0.00000 0.00018 0.00018 1.85492 A19 1.98124 0.00003 0.00000 0.00001 0.00001 1.98125 A20 1.92384 0.00008 0.00000 -0.00011 -0.00011 1.92373 A21 1.87272 -0.00001 0.00000 0.00017 0.00017 1.87290 A22 1.92107 -0.00014 0.00000 -0.00009 -0.00009 1.92098 A23 1.90486 0.00001 0.00000 0.00011 0.00011 1.90496 A24 1.85513 0.00003 0.00000 -0.00009 -0.00009 1.85504 A25 1.86439 -0.00004 0.00000 -0.00013 -0.00013 1.86426 A26 1.55720 0.00000 0.00000 0.00029 0.00029 1.55749 A27 1.53888 -0.00002 0.00000 -0.00006 -0.00006 1.53882 A28 1.61189 0.00003 0.00000 -0.00012 -0.00012 1.61177 A29 2.02641 0.00003 0.00000 0.00000 0.00000 2.02641 A30 2.35341 -0.00001 0.00000 -0.00003 -0.00003 2.35338 A31 1.90335 -0.00002 0.00000 0.00004 0.00004 1.90339 A32 1.88348 0.00000 0.00000 -0.00005 -0.00005 1.88343 A33 1.86720 0.00005 0.00000 0.00005 0.00005 1.86725 A34 2.10236 -0.00009 0.00000 -0.00059 -0.00059 2.10177 A35 2.19827 0.00003 0.00000 0.00027 0.00027 2.19854 A36 1.90337 -0.00001 0.00000 0.00002 0.00002 1.90339 A37 2.02623 0.00001 0.00000 0.00004 0.00004 2.02627 A38 2.35358 0.00001 0.00000 -0.00006 -0.00006 2.35352 A39 1.86725 -0.00002 0.00000 -0.00006 -0.00006 1.86719 A40 2.19877 0.00001 0.00000 0.00012 0.00012 2.19888 A41 2.10140 0.00001 0.00000 0.00005 0.00005 2.10144 D1 -0.02427 0.00000 0.00000 0.00029 0.00029 -0.02398 D2 2.94818 0.00001 0.00000 0.00038 0.00038 2.94856 D3 2.71093 -0.00001 0.00000 -0.00031 -0.00031 2.71062 D4 -0.59980 0.00000 0.00000 -0.00022 -0.00022 -0.60003 D5 -2.95507 0.00000 0.00000 -0.00079 -0.00079 -2.95586 D6 1.22174 0.00000 0.00000 -0.00071 -0.00071 1.22103 D7 -0.79089 -0.00004 0.00000 -0.00088 -0.00088 -0.79177 D8 0.57477 0.00001 0.00000 -0.00023 -0.00023 0.57455 D9 -1.53160 0.00000 0.00000 -0.00015 -0.00015 -1.53175 D10 2.73895 -0.00003 0.00000 -0.00032 -0.00032 2.73863 D11 -2.97356 0.00000 0.00000 0.00032 0.00032 -2.97324 D12 -0.00053 -0.00001 0.00000 0.00038 0.00038 -0.00015 D13 -0.00046 0.00001 0.00000 0.00041 0.00041 -0.00005 D14 2.97258 0.00000 0.00000 0.00047 0.00047 2.97305 D15 -2.94875 0.00001 0.00000 -0.00016 -0.00016 -2.94891 D16 0.60003 0.00001 0.00000 -0.00010 -0.00010 0.59993 D17 0.02364 0.00000 0.00000 -0.00011 -0.00011 0.02353 D18 -2.71077 -0.00001 0.00000 -0.00004 -0.00004 -2.71081 D19 -0.57338 -0.00001 0.00000 -0.00034 -0.00034 -0.57372 D20 -2.73758 0.00008 0.00000 -0.00015 -0.00015 -2.73773 D21 1.53266 0.00001 0.00000 -0.00008 -0.00008 1.53258 D22 2.95716 -0.00002 0.00000 -0.00029 -0.00029 2.95688 D23 0.79296 0.00008 0.00000 -0.00010 -0.00010 0.79287 D24 -1.21998 0.00001 0.00000 -0.00003 -0.00003 -1.22001 D25 -0.00098 0.00000 0.00000 0.00042 0.00042 -0.00056 D26 2.16472 0.00002 0.00000 0.00022 0.00022 2.16494 D27 -2.08881 -0.00002 0.00000 0.00012 0.00012 -2.08869 D28 2.08729 -0.00001 0.00000 0.00037 0.00037 2.08766 D29 -2.03019 0.00001 0.00000 0.00016 0.00016 -2.03002 D30 -0.00053 -0.00002 0.00000 0.00007 0.00007 -0.00047 D31 -2.16657 -0.00003 0.00000 0.00051 0.00051 -2.16606 D32 -0.00087 -0.00001 0.00000 0.00030 0.00030 -0.00056 D33 2.02879 -0.00005 0.00000 0.00021 0.00021 2.02900 D34 0.73964 -0.00005 0.00000 0.00016 0.00016 0.73979 D35 -1.45895 -0.00004 0.00000 0.00028 0.00028 -1.45866 D36 2.76364 0.00000 0.00000 0.00025 0.00025 2.76390 D37 -2.42218 -0.00006 0.00000 -0.00013 -0.00013 -2.42231 D38 1.83381 -0.00009 0.00000 -0.00012 -0.00012 1.83370 D39 -0.06862 -0.00008 0.00000 -0.00015 -0.00015 -0.06877 D40 -1.61771 -0.00003 0.00000 -0.00023 -0.00023 -1.61794 D41 3.12548 -0.00002 0.00000 -0.00053 -0.00053 3.12495 D42 -0.01444 -0.00001 0.00000 -0.00038 -0.00038 -0.01482 D43 1.55985 -0.00001 0.00000 0.00023 0.00023 1.56009 D44 -2.05140 0.00000 0.00000 -0.00017 -0.00017 -2.05157 D45 -3.13084 0.00002 0.00000 0.00052 0.00052 -3.13031 D46 -0.45890 0.00003 0.00000 0.00012 0.00012 -0.45879 D47 0.00865 0.00001 0.00000 0.00033 0.00033 0.00898 D48 2.68058 0.00002 0.00000 -0.00007 -0.00007 2.68051 D49 0.01467 0.00001 0.00000 0.00029 0.00029 0.01496 D50 -3.12478 0.00001 0.00000 0.00049 0.00049 -3.12429 D51 0.00037 -0.00001 0.00000 -0.00015 -0.00015 0.00021 D52 2.63793 -0.00001 0.00000 0.00005 0.00005 2.63798 D53 -2.63836 0.00003 0.00000 0.00059 0.00059 -2.63777 D54 -0.00080 0.00002 0.00000 0.00079 0.00079 -0.00001 D55 -0.00926 0.00000 0.00000 -0.00008 -0.00008 -0.00934 D56 -2.68059 0.00001 0.00000 -0.00030 -0.00030 -2.68089 D57 3.12961 -0.00001 0.00000 -0.00033 -0.00033 3.12928 D58 0.45828 0.00000 0.00000 -0.00055 -0.00055 0.45774 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.842068D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,23) 2.4236 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3967 -DE/DX = 0.0001 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,21) 2.423 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5221 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1239 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1241 -DE/DX = -0.0001 ! ! R16 R(10,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(12,19) 2.4189 -DE/DX = -0.0001 ! ! R18 R(13,16) 2.4163 -DE/DX = 0.0 ! ! R19 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R21 R(16,18) 1.4883 -DE/DX = -0.0001 ! ! R22 R(17,19) 1.4097 -DE/DX = 0.0 ! ! R23 R(18,20) 1.4101 -DE/DX = 0.0 ! ! R24 R(18,21) 1.0925 -DE/DX = 0.0001 ! ! R25 R(19,20) 1.4881 -DE/DX = 0.0 ! ! R26 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R27 R(20,23) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4872 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.8656 -DE/DX = 0.0 ! ! A3 A(3,1,9) 119.6959 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7728 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1093 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.3968 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.3967 -DE/DX = 0.0 ! ! A8 A(3,5,7) 118.1154 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7662 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.4869 -DE/DX = 0.0 ! ! A11 A(5,7,10) 119.6963 -DE/DX = 0.0 ! ! A12 A(8,7,10) 115.8505 -DE/DX = 0.0 ! ! A13 A(1,9,10) 113.5102 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.3184 -DE/DX = 0.0 ! ! A15 A(1,9,12) 110.2236 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 109.1482 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.0744 -DE/DX = -0.0001 ! ! A18 A(11,9,12) 106.2689 -DE/DX = 0.0 ! ! A19 A(7,10,9) 113.5165 -DE/DX = 0.0 ! ! A20 A(7,10,13) 110.2282 -DE/DX = 0.0001 ! ! A21 A(7,10,14) 107.2992 -DE/DX = 0.0 ! ! A22 A(9,10,13) 110.0692 -DE/DX = -0.0001 ! ! A23 A(9,10,14) 109.1402 -DE/DX = 0.0 ! ! A24 A(13,10,14) 106.291 -DE/DX = 0.0 ! ! A25 A(10,13,16) 106.8215 -DE/DX = 0.0 ! ! A26 A(13,16,15) 89.2208 -DE/DX = 0.0 ! ! A27 A(13,16,17) 88.1713 -DE/DX = 0.0 ! ! A28 A(13,16,18) 92.3547 -DE/DX = 0.0 ! ! A29 A(15,16,17) 116.105 -DE/DX = 0.0 ! ! A30 A(15,16,18) 134.8407 -DE/DX = 0.0 ! ! A31 A(17,16,18) 109.0542 -DE/DX = 0.0 ! ! A32 A(16,17,19) 107.9152 -DE/DX = 0.0 ! ! A33 A(16,18,20) 106.9829 -DE/DX = 0.0001 ! ! A34 A(16,18,21) 120.4564 -DE/DX = -0.0001 ! ! A35 A(20,18,21) 125.9517 -DE/DX = 0.0 ! ! A36 A(17,19,20) 109.055 -DE/DX = 0.0 ! ! A37 A(17,19,22) 116.0947 -DE/DX = 0.0 ! ! A38 A(20,19,22) 134.8502 -DE/DX = 0.0 ! ! A39 A(18,20,19) 106.9857 -DE/DX = 0.0 ! ! A40 A(18,20,23) 125.9801 -DE/DX = 0.0 ! ! A41 A(19,20,23) 120.4011 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.3905 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 168.9182 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 155.325 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -34.3663 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -169.313 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 70.0005 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -45.3149 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 32.932 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -87.7545 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) 156.9301 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -170.3727 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -0.0304 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -0.0261 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 170.3162 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -168.9509 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) 34.3791 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 1.3542 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) -155.3158 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) -32.8523 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) -156.8518 -DE/DX = 0.0001 ! ! D21 D(5,7,10,14) 87.8148 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) 169.433 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) 45.4335 -DE/DX = 0.0001 ! ! D24 D(8,7,10,14) -69.8998 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) -0.0564 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) 124.0295 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) -119.68 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) 119.5931 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -116.3211 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -0.0305 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) -124.1355 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) -0.0497 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) 116.2409 -DE/DX = 0.0 ! ! D34 D(7,10,13,16) 42.378 -DE/DX = 0.0 ! ! D35 D(9,10,13,16) -83.5915 -DE/DX = 0.0 ! ! D36 D(14,10,13,16) 158.345 -DE/DX = 0.0 ! ! D37 D(10,13,16,15) -138.7805 -DE/DX = -0.0001 ! ! D38 D(10,13,16,17) 105.0699 -DE/DX = -0.0001 ! ! D39 D(10,13,16,18) -3.9315 -DE/DX = -0.0001 ! ! D40 D(13,16,17,19) -92.6877 -DE/DX = 0.0 ! ! D41 D(15,16,17,19) 179.0771 -DE/DX = 0.0 ! ! D42 D(18,16,17,19) -0.8274 -DE/DX = 0.0 ! ! D43 D(13,16,18,20) 89.3731 -DE/DX = 0.0 ! ! D44 D(13,16,18,21) -117.5365 -DE/DX = 0.0 ! ! D45 D(15,16,18,20) -179.3836 -DE/DX = 0.0 ! ! D46 D(15,16,18,21) -26.2933 -DE/DX = 0.0 ! ! D47 D(17,16,18,20) 0.4954 -DE/DX = 0.0 ! ! D48 D(17,16,18,21) 153.5858 -DE/DX = 0.0 ! ! D49 D(16,17,19,20) 0.8405 -DE/DX = 0.0 ! ! D50 D(16,17,19,22) -179.0366 -DE/DX = 0.0 ! ! D51 D(16,18,20,19) 0.0209 -DE/DX = 0.0 ! ! D52 D(16,18,20,23) 151.1422 -DE/DX = 0.0 ! ! D53 D(21,18,20,19) -151.167 -DE/DX = 0.0 ! ! D54 D(21,18,20,23) -0.0458 -DE/DX = 0.0 ! ! D55 D(17,19,20,18) -0.5307 -DE/DX = 0.0 ! ! D56 D(17,19,20,23) -153.5865 -DE/DX = 0.0 ! ! D57 D(22,19,20,18) 179.3136 -DE/DX = 0.0 ! ! D58 D(22,19,20,23) 26.2578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090580 -0.103131 0.000820 2 1 0 -0.056385 -0.297370 1.085275 3 6 0 1.084229 0.127609 -0.713932 4 1 0 2.058708 0.142055 -0.204975 5 6 0 1.015357 0.133801 -2.108940 6 1 0 1.934966 0.153610 -2.711258 7 6 0 -0.224094 -0.091749 -2.706672 8 1 0 -0.296805 -0.275823 -3.791016 9 6 0 -1.387849 0.403536 -0.528111 10 6 0 -1.463070 0.409217 -2.048319 11 1 0 -1.516895 1.455729 -0.147937 12 1 0 -2.240387 -0.192013 -0.101910 13 1 0 -2.353429 -0.184352 -2.392707 14 1 0 -1.629189 1.464135 -2.405866 15 8 0 -2.277554 -2.644036 -3.484503 16 6 0 -1.675091 -2.503097 -2.432403 17 8 0 -2.427396 -2.696445 -1.256177 18 6 0 -0.274090 -2.163289 -2.062720 19 6 0 -1.565741 -2.514305 -0.155483 20 6 0 -0.206605 -2.169930 -0.654219 21 1 0 0.548755 -2.387890 -2.745337 22 8 0 -2.064737 -2.666662 0.947912 23 1 0 0.677222 -2.401192 -0.055039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102244 0.000000 3 C 1.394377 2.172269 0.000000 4 H 2.172995 2.516239 1.099480 0.000000 5 C 2.393808 3.396697 1.396721 2.171113 0.000000 6 H 3.394720 4.310746 2.171115 2.509363 1.099482 7 C 2.710805 3.801219 2.393917 3.394751 1.394415 8 H 3.801364 4.882261 3.396830 4.310771 2.172311 9 C 1.489760 2.206146 2.494360 3.471533 2.889147 10 C 2.518968 3.506771 2.889399 3.983995 2.494420 11 H 2.118147 2.593696 2.974912 3.809715 3.464870 12 H 2.154094 2.488045 3.395556 4.313286 3.838514 13 H 3.294852 4.169597 3.838372 4.935551 3.395653 14 H 3.258186 4.214816 3.465772 4.493596 2.975160 15 O 4.835962 5.596723 5.163300 6.109073 4.522368 16 C 3.767105 4.456400 4.181819 5.089157 3.781054 17 O 3.710260 4.106051 4.538813 5.411769 4.537625 18 C 2.921664 3.665913 2.985376 3.769319 2.634659 19 C 2.830952 2.955069 3.783373 4.493921 4.182167 20 C 2.171219 2.560251 2.636002 3.267834 2.986064 21 H 3.629084 4.405685 3.277358 3.890247 2.642279 22 O 3.371345 3.109002 4.526109 5.120629 5.164679 23 H 2.423576 2.502910 2.644736 2.898118 3.280096 6 7 8 9 10 6 H 0.000000 7 C 2.172962 0.000000 8 H 2.516166 1.102257 0.000000 9 C 3.983678 2.519079 3.506915 0.000000 10 C 3.471523 1.489784 2.206002 1.522079 0.000000 11 H 4.492380 3.257783 4.214132 1.126186 2.170147 12 H 4.935760 3.295493 4.170615 1.123898 2.180415 13 H 4.313471 2.154349 2.488642 2.180522 1.124129 14 H 3.809717 2.117912 2.592554 2.170041 1.126183 15 O 5.115668 3.366881 3.102539 4.338148 3.471075 16 C 4.490921 2.827581 2.950636 3.486740 2.945173 17 O 5.410202 3.707144 4.101736 3.349720 3.347021 18 C 3.266275 2.169896 2.559307 3.191249 2.834019 19 C 5.089667 3.765283 4.453998 2.946912 3.484300 20 C 3.770488 2.920908 3.665416 2.834425 3.189705 21 H 2.895163 2.423025 2.503845 4.056918 3.515264 22 O 6.110735 4.834679 5.594562 3.473174 4.335947 23 H 3.894154 3.630021 4.407204 3.514942 4.056158 11 12 13 14 15 11 H 0.000000 12 H 1.800170 0.000000 13 H 2.903213 2.293597 0.000000 14 H 2.260736 2.902517 1.800613 0.000000 15 O 5.340351 4.178006 2.692178 4.296615 0.000000 16 C 4.573414 3.330445 2.416257 3.967586 1.220549 17 O 4.392922 2.763962 2.758221 4.389686 2.233973 18 C 4.278814 3.405441 2.889418 3.887447 2.503289 19 C 3.970341 2.418895 3.324801 4.571240 3.406741 20 C 3.888262 2.890236 3.402016 4.277668 3.538943 21 H 5.078071 4.425934 3.660956 4.438105 2.932575 22 O 4.300596 2.693857 4.171923 5.338634 4.437579 23 H 4.438313 3.659933 4.423112 5.078058 4.533310 16 17 18 19 20 16 C 0.000000 17 O 1.409558 0.000000 18 C 1.488268 2.360402 0.000000 19 C 2.279572 1.409664 2.330049 0.000000 20 C 2.330105 2.360399 1.410132 1.488147 0.000000 21 H 2.248709 3.342197 1.092467 3.345806 2.234022 22 O 3.406626 2.233924 3.538884 1.220528 2.503241 23 H 3.345986 3.341941 2.234362 2.248059 1.092543 21 22 23 21 H 0.000000 22 O 4.533005 0.000000 23 H 2.693397 2.931676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372371 -1.355405 0.133252 2 1 0 1.213841 -2.441153 0.028557 3 6 0 2.307380 -0.696826 -0.664444 4 1 0 2.915990 -1.251926 -1.392670 5 6 0 2.305961 0.699893 -0.663288 6 1 0 2.913773 1.257435 -1.390318 7 6 0 1.369220 1.355398 0.134976 8 1 0 1.209011 2.441104 0.032286 9 6 0 0.967748 -0.762400 1.438630 10 6 0 0.965265 0.759677 1.439351 11 1 0 1.696139 -1.130983 2.214443 12 1 0 -0.041691 -1.149959 1.745190 13 1 0 -0.045938 1.143634 1.745474 14 1 0 1.692072 1.129749 2.215938 15 8 0 -1.884839 2.218942 0.099272 16 6 0 -1.425299 1.139795 -0.238372 17 8 0 -2.078569 0.000163 0.272834 18 6 0 -0.292282 0.704852 -1.099789 19 6 0 -1.425761 -1.139777 -0.238569 20 6 0 -0.292441 -0.705281 -1.099604 21 1 0 0.066677 1.346096 -1.908145 22 8 0 -1.886400 -2.218636 0.098422 23 1 0 0.065624 -1.347300 -1.907843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200821 0.8806421 0.6753008 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55553 -1.45668 -1.44457 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18105 -0.97164 -0.89235 -0.86945 Alpha occ. eigenvalues -- -0.83228 -0.81031 -0.67967 -0.66422 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59053 -0.58329 -0.57024 Alpha occ. eigenvalues -- -0.55531 -0.54828 -0.54277 -0.52982 -0.52328 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45537 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36671 -0.34272 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10608 0.11564 0.11893 Alpha virt. eigenvalues -- 0.12345 0.12755 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15452 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080606 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861912 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149141 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859931 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861849 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151439 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151481 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897129 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892527 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892463 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897106 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677285 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264456 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204879 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677291 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205535 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829385 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263239 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829376 Mulliken atomic charges: 1 1 C -0.080606 2 H 0.138088 3 C -0.149141 4 H 0.140090 5 C -0.148799 6 H 0.140069 7 C -0.080964 8 H 0.138151 9 C -0.151439 10 C -0.151481 11 H 0.102871 12 H 0.107473 13 H 0.107537 14 H 0.102894 15 O -0.263297 16 C 0.322715 17 O -0.264456 18 C -0.204879 19 C 0.322709 20 C -0.205535 21 H 0.170615 22 O -0.263239 23 H 0.170624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057482 3 C -0.009051 5 C -0.008731 7 C 0.057187 9 C 0.058905 10 C 0.058950 15 O -0.263297 16 C 0.322715 17 O -0.264456 18 C -0.034264 19 C 0.322709 20 C -0.034911 22 O -0.263239 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2713 Y= -0.0003 Z= -1.7802 Tot= 5.5637 N-N= 4.705414765128D+02 E-N=-8.432349212453D+02 KE=-4.715007151379D+01 B after Tr= -1.771467 -2.186868 -2.434647 Rot= 0.665634 0.633002 0.256178 -0.301018 Ang= 96.54 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 C,5,B6,3,A5,1,D4,0 H,7,B7,5,A6,3,D5,0 C,1,B8,3,A7,5,D6,0 C,7,B9,5,A8,3,D7,0 H,9,B10,1,A9,3,D8,0 H,9,B11,1,A10,3,D9,0 H,10,B12,7,A11,5,D10,0 H,10,B13,7,A12,5,D11,0 O,3,B14,1,A13,9,D12,0 C,15,B15,3,A14,1,D13,0 O,16,B16,15,A15,3,D14,0 C,16,B17,15,A16,3,D15,0 C,17,B18,16,A17,15,D16,0 C,18,B19,16,A18,15,D17,0 H,18,B20,16,A19,15,D18,0 O,19,B21,17,A20,16,D19,0 H,20,B22,18,A21,16,D20,0 Variables: B1=1.10224363 B2=1.39437722 B3=1.09947975 B4=1.39672069 B5=1.09948237 B6=1.39441521 B7=1.1022573 B8=1.48976007 B9=1.48978429 B10=1.12618598 B11=1.12389846 B12=1.12412876 B13=1.12618277 B14=5.16329988 B15=1.22054915 B16=1.40955768 B17=1.48826794 B18=1.40966427 B19=1.41013237 B20=1.09246748 B21=1.22052837 B22=1.09254294 A1=120.48723431 A2=120.77278565 A3=118.10931761 A4=120.39674431 A5=118.11537993 A6=120.48691092 A7=119.69586056 A8=119.69631711 A9=107.31840257 A10=110.22363391 A11=110.22819468 A12=107.29917521 A13=68.75590685 A14=32.23174334 A15=116.10502144 A16=134.84072591 A17=107.91520413 A18=106.9828898 A19=120.45640715 A20=116.09467195 A21=125.98005427 D1=-1.39048359 D2=168.91821158 D3=-170.37269591 D4=-0.0303792 D5=-168.95087045 D6=-34.36627175 D7=34.37908243 D8=-87.75445639 D9=156.93014622 D10=-156.85183141 D11=87.81483635 D12=-60.76591283 D13=-50.92012374 D14=136.18241135 D15=-43.94494318 D16=179.07708375 D17=-179.38363376 D18=-26.29325225 D19=-179.03658777 D20=151.14215396 1\1\GINC-CX1-7-36-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\15-Feb-2011\0\\# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\Title Card Requir ed\\0,1\C,-0.0905801433,-0.1031311261,0.0008196798\H,-0.0563852503,-0. 2973699061,1.0852748532\C,1.0842289318,0.1276094501,-0.7139321954\H,2. 0587080643,0.1420550056,-0.2049749681\C,1.0153565806,0.1338005084,-2.1 089400679\H,1.934966241,0.1536102996,-2.7112581952\C,-0.2240940316,-0. 0917494058,-2.7066717737\H,-0.2968051174,-0.2758225325,-3.7910155108\C ,-1.3878485622,0.4035364435,-0.5281110231\C,-1.4630703006,0.4092167611 ,-2.048319324\H,-1.5168951312,1.4557291684,-0.1479369668\H,-2.24038669 43,-0.192012971,-0.101909928\H,-2.3534292671,-0.1843517582,-2.39270689 85\H,-1.6291889802,1.4641349081,-2.4058664062\O,-2.2775535322,-2.64403 61525,-3.4845034315\C,-1.6750913452,-2.5030970229,-2.4324028133\O,-2.4 273964479,-2.6964450486,-1.2561773099\C,-0.2740895653,-2.1632885309,-2 .0627196038\C,-1.5657408848,-2.5143045223,-0.1554830394\C,-0.206605343 3,-2.1699298191,-0.6542185964\H,0.5487546749,-2.3878897226,-2.74533725 67\O,-2.0647367025,-2.6666622394,0.9479116374\H,0.6772224627,-2.401191 5374,-0.0550387346\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0504191\R MSD=7.012e-09\RMSF=4.008e-05\Dipole=1.8446448,1.1755318,-0.0830571\PG= C01 [X(C10H10O3)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 1 minutes 43.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:34:15 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0905801433,-0.1031311261,0.0008196798 H,0,-0.0563852503,-0.2973699061,1.0852748532 C,0,1.0842289318,0.1276094501,-0.7139321954 H,0,2.0587080643,0.1420550056,-0.2049749681 C,0,1.0153565806,0.1338005084,-2.1089400679 H,0,1.934966241,0.1536102996,-2.7112581952 C,0,-0.2240940316,-0.0917494058,-2.7066717737 H,0,-0.2968051174,-0.2758225325,-3.7910155108 C,0,-1.3878485622,0.4035364435,-0.5281110231 C,0,-1.4630703006,0.4092167611,-2.048319324 H,0,-1.5168951312,1.4557291684,-0.1479369668 H,0,-2.2403866943,-0.192012971,-0.101909928 H,0,-2.3534292671,-0.1843517582,-2.3927068985 H,0,-1.6291889802,1.4641349081,-2.4058664062 O,0,-2.2775535322,-2.6440361525,-3.4845034315 C,0,-1.6750913452,-2.5030970229,-2.4324028133 O,0,-2.4273964479,-2.6964450486,-1.2561773099 C,0,-0.2740895653,-2.1632885309,-2.0627196038 C,0,-1.5657408848,-2.5143045223,-0.1554830394 C,0,-0.2066053433,-2.1699298191,-0.6542185964 H,0,0.5487546749,-2.3878897226,-2.7453372567 O,0,-2.0647367025,-2.6666622394,0.9479116374 H,0,0.6772224627,-2.4011915374,-0.0550387346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.4236 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3967 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,21) 2.423 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1239 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1241 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(12,19) 2.4189 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.4163 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.4883 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4097 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.0925 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.4881 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4872 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.8656 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 119.6959 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7728 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.1093 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.3968 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.3967 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 118.1154 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7662 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.4869 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 119.6963 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 115.8505 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 113.5102 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 107.3184 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 110.2236 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.1482 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0744 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.2689 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 113.5165 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 110.2282 calculate D2E/DX2 analytically ! ! A21 A(7,10,14) 107.2992 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 110.0692 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.1402 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 106.291 calculate D2E/DX2 analytically ! ! A25 A(10,13,16) 106.8215 calculate D2E/DX2 analytically ! ! A26 A(13,16,15) 89.2208 calculate D2E/DX2 analytically ! ! A27 A(13,16,17) 88.1713 calculate D2E/DX2 analytically ! ! A28 A(13,16,18) 92.3547 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 116.105 calculate D2E/DX2 analytically ! ! A30 A(15,16,18) 134.8407 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 109.0542 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 107.9152 calculate D2E/DX2 analytically ! ! A33 A(16,18,20) 106.9829 calculate D2E/DX2 analytically ! ! A34 A(16,18,21) 120.4564 calculate D2E/DX2 analytically ! ! A35 A(20,18,21) 125.9517 calculate D2E/DX2 analytically ! ! A36 A(17,19,20) 109.055 calculate D2E/DX2 analytically ! ! A37 A(17,19,22) 116.0947 calculate D2E/DX2 analytically ! ! A38 A(20,19,22) 134.8502 calculate D2E/DX2 analytically ! ! A39 A(18,20,19) 106.9857 calculate D2E/DX2 analytically ! ! A40 A(18,20,23) 125.9801 calculate D2E/DX2 analytically ! ! A41 A(19,20,23) 120.4011 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3905 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 168.9182 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 155.325 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -34.3663 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -169.313 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 70.0005 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -45.3149 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 32.932 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) -87.7545 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) 156.9301 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -170.3727 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -0.0304 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) -0.0261 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 170.3162 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) -168.9509 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,10) 34.3791 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 1.3542 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,10) -155.3158 calculate D2E/DX2 analytically ! ! D19 D(5,7,10,9) -32.8523 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,13) -156.8518 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) 87.8148 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,9) 169.433 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,13) 45.4335 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) -69.8998 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,7) -0.0564 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,13) 124.0295 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,14) -119.68 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) 119.5931 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -116.3211 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -0.0305 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) -124.1355 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) -0.0497 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) 116.2409 calculate D2E/DX2 analytically ! ! D34 D(7,10,13,16) 42.378 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,16) -83.5915 calculate D2E/DX2 analytically ! ! D36 D(14,10,13,16) 158.345 calculate D2E/DX2 analytically ! ! D37 D(10,13,16,15) -138.7805 calculate D2E/DX2 analytically ! ! D38 D(10,13,16,17) 105.0699 calculate D2E/DX2 analytically ! ! D39 D(10,13,16,18) -3.9315 calculate D2E/DX2 analytically ! ! D40 D(13,16,17,19) -92.6877 calculate D2E/DX2 analytically ! ! D41 D(15,16,17,19) 179.0771 calculate D2E/DX2 analytically ! ! D42 D(18,16,17,19) -0.8274 calculate D2E/DX2 analytically ! ! D43 D(13,16,18,20) 89.3731 calculate D2E/DX2 analytically ! ! D44 D(13,16,18,21) -117.5365 calculate D2E/DX2 analytically ! ! D45 D(15,16,18,20) -179.3836 calculate D2E/DX2 analytically ! ! D46 D(15,16,18,21) -26.2933 calculate D2E/DX2 analytically ! ! D47 D(17,16,18,20) 0.4954 calculate D2E/DX2 analytically ! ! D48 D(17,16,18,21) 153.5858 calculate D2E/DX2 analytically ! ! D49 D(16,17,19,20) 0.8405 calculate D2E/DX2 analytically ! ! D50 D(16,17,19,22) -179.0366 calculate D2E/DX2 analytically ! ! D51 D(16,18,20,19) 0.0209 calculate D2E/DX2 analytically ! ! D52 D(16,18,20,23) 151.1422 calculate D2E/DX2 analytically ! ! D53 D(21,18,20,19) -151.167 calculate D2E/DX2 analytically ! ! D54 D(21,18,20,23) -0.0458 calculate D2E/DX2 analytically ! ! D55 D(17,19,20,18) -0.5307 calculate D2E/DX2 analytically ! ! D56 D(17,19,20,23) -153.5865 calculate D2E/DX2 analytically ! ! D57 D(22,19,20,18) 179.3136 calculate D2E/DX2 analytically ! ! D58 D(22,19,20,23) 26.2578 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 -0.090580 -0.103131 0.000820 2 1 0 -0.056385 -0.297370 1.085275 3 6 0 1.084229 0.127609 -0.713932 4 1 0 2.058708 0.142055 -0.204975 5 6 0 1.015357 0.133801 -2.108940 6 1 0 1.934966 0.153610 -2.711258 7 6 0 -0.224094 -0.091749 -2.706672 8 1 0 -0.296805 -0.275823 -3.791016 9 6 0 -1.387849 0.403536 -0.528111 10 6 0 -1.463070 0.409217 -2.048319 11 1 0 -1.516895 1.455729 -0.147937 12 1 0 -2.240387 -0.192013 -0.101910 13 1 0 -2.353429 -0.184352 -2.392707 14 1 0 -1.629189 1.464135 -2.405866 15 8 0 -2.277554 -2.644036 -3.484503 16 6 0 -1.675091 -2.503097 -2.432403 17 8 0 -2.427396 -2.696445 -1.256177 18 6 0 -0.274090 -2.163289 -2.062720 19 6 0 -1.565741 -2.514305 -0.155483 20 6 0 -0.206605 -2.169930 -0.654219 21 1 0 0.548755 -2.387890 -2.745337 22 8 0 -2.064737 -2.666662 0.947912 23 1 0 0.677222 -2.401192 -0.055039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102244 0.000000 3 C 1.394377 2.172269 0.000000 4 H 2.172995 2.516239 1.099480 0.000000 5 C 2.393808 3.396697 1.396721 2.171113 0.000000 6 H 3.394720 4.310746 2.171115 2.509363 1.099482 7 C 2.710805 3.801219 2.393917 3.394751 1.394415 8 H 3.801364 4.882261 3.396830 4.310771 2.172311 9 C 1.489760 2.206146 2.494360 3.471533 2.889147 10 C 2.518968 3.506771 2.889399 3.983995 2.494420 11 H 2.118147 2.593696 2.974912 3.809715 3.464870 12 H 2.154094 2.488045 3.395556 4.313286 3.838514 13 H 3.294852 4.169597 3.838372 4.935551 3.395653 14 H 3.258186 4.214816 3.465772 4.493596 2.975160 15 O 4.835962 5.596723 5.163300 6.109073 4.522368 16 C 3.767105 4.456400 4.181819 5.089157 3.781054 17 O 3.710260 4.106051 4.538813 5.411769 4.537625 18 C 2.921664 3.665913 2.985376 3.769319 2.634659 19 C 2.830952 2.955069 3.783373 4.493921 4.182167 20 C 2.171219 2.560251 2.636002 3.267834 2.986064 21 H 3.629084 4.405685 3.277358 3.890247 2.642279 22 O 3.371345 3.109002 4.526109 5.120629 5.164679 23 H 2.423576 2.502910 2.644736 2.898118 3.280096 6 7 8 9 10 6 H 0.000000 7 C 2.172962 0.000000 8 H 2.516166 1.102257 0.000000 9 C 3.983678 2.519079 3.506915 0.000000 10 C 3.471523 1.489784 2.206002 1.522079 0.000000 11 H 4.492380 3.257783 4.214132 1.126186 2.170147 12 H 4.935760 3.295493 4.170615 1.123898 2.180415 13 H 4.313471 2.154349 2.488642 2.180522 1.124129 14 H 3.809717 2.117912 2.592554 2.170041 1.126183 15 O 5.115668 3.366881 3.102539 4.338148 3.471075 16 C 4.490921 2.827581 2.950636 3.486740 2.945173 17 O 5.410202 3.707144 4.101736 3.349720 3.347021 18 C 3.266275 2.169896 2.559307 3.191249 2.834019 19 C 5.089667 3.765283 4.453998 2.946912 3.484300 20 C 3.770488 2.920908 3.665416 2.834425 3.189705 21 H 2.895163 2.423025 2.503845 4.056918 3.515264 22 O 6.110735 4.834679 5.594562 3.473174 4.335947 23 H 3.894154 3.630021 4.407204 3.514942 4.056158 11 12 13 14 15 11 H 0.000000 12 H 1.800170 0.000000 13 H 2.903213 2.293597 0.000000 14 H 2.260736 2.902517 1.800613 0.000000 15 O 5.340351 4.178006 2.692178 4.296615 0.000000 16 C 4.573414 3.330445 2.416257 3.967586 1.220549 17 O 4.392922 2.763962 2.758221 4.389686 2.233973 18 C 4.278814 3.405441 2.889418 3.887447 2.503289 19 C 3.970341 2.418895 3.324801 4.571240 3.406741 20 C 3.888262 2.890236 3.402016 4.277668 3.538943 21 H 5.078071 4.425934 3.660956 4.438105 2.932575 22 O 4.300596 2.693857 4.171923 5.338634 4.437579 23 H 4.438313 3.659933 4.423112 5.078058 4.533310 16 17 18 19 20 16 C 0.000000 17 O 1.409558 0.000000 18 C 1.488268 2.360402 0.000000 19 C 2.279572 1.409664 2.330049 0.000000 20 C 2.330105 2.360399 1.410132 1.488147 0.000000 21 H 2.248709 3.342197 1.092467 3.345806 2.234022 22 O 3.406626 2.233924 3.538884 1.220528 2.503241 23 H 3.345986 3.341941 2.234362 2.248059 1.092543 21 22 23 21 H 0.000000 22 O 4.533005 0.000000 23 H 2.693397 2.931676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372371 -1.355405 0.133252 2 1 0 1.213841 -2.441153 0.028557 3 6 0 2.307380 -0.696826 -0.664444 4 1 0 2.915990 -1.251926 -1.392670 5 6 0 2.305961 0.699893 -0.663288 6 1 0 2.913773 1.257435 -1.390318 7 6 0 1.369220 1.355398 0.134976 8 1 0 1.209011 2.441104 0.032286 9 6 0 0.967748 -0.762400 1.438630 10 6 0 0.965265 0.759677 1.439351 11 1 0 1.696139 -1.130983 2.214443 12 1 0 -0.041691 -1.149959 1.745190 13 1 0 -0.045938 1.143634 1.745474 14 1 0 1.692072 1.129749 2.215938 15 8 0 -1.884839 2.218942 0.099272 16 6 0 -1.425299 1.139795 -0.238372 17 8 0 -2.078569 0.000163 0.272834 18 6 0 -0.292282 0.704852 -1.099789 19 6 0 -1.425761 -1.139777 -0.238569 20 6 0 -0.292441 -0.705281 -1.099604 21 1 0 0.066677 1.346096 -1.908145 22 8 0 -1.886400 -2.218636 0.098422 23 1 0 0.065624 -1.347300 -1.907843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200821 0.8806421 0.6753008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5414765128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504191487458E-01 A.U. after 2 cycles Convg = 0.8241D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.27D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.07D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55553 -1.45668 -1.44457 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18105 -0.97164 -0.89235 -0.86945 Alpha occ. eigenvalues -- -0.83228 -0.81031 -0.67967 -0.66422 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59053 -0.58329 -0.57024 Alpha occ. eigenvalues -- -0.55531 -0.54828 -0.54277 -0.52982 -0.52328 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45537 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36671 -0.34272 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10608 0.11564 0.11893 Alpha virt. eigenvalues -- 0.12345 0.12755 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15452 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080606 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861912 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149141 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859931 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861849 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151439 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151481 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897129 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892527 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892463 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897106 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677285 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264456 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204879 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677291 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205535 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829385 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263239 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829376 Mulliken atomic charges: 1 1 C -0.080606 2 H 0.138088 3 C -0.149141 4 H 0.140090 5 C -0.148799 6 H 0.140069 7 C -0.080964 8 H 0.138151 9 C -0.151439 10 C -0.151481 11 H 0.102871 12 H 0.107473 13 H 0.107537 14 H 0.102894 15 O -0.263297 16 C 0.322715 17 O -0.264456 18 C -0.204879 19 C 0.322709 20 C -0.205535 21 H 0.170615 22 O -0.263239 23 H 0.170624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057482 3 C -0.009051 5 C -0.008731 7 C 0.057187 9 C 0.058905 10 C 0.058950 15 O -0.263297 16 C 0.322715 17 O -0.264456 18 C -0.034264 19 C 0.322709 20 C -0.034911 22 O -0.263239 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.118780 2 H 0.098285 3 C -0.157764 4 H 0.140686 5 C -0.156295 6 H 0.140659 7 C -0.120631 8 H 0.098480 9 C -0.063168 10 C -0.063047 11 H 0.058127 12 H 0.057099 13 H 0.057132 14 H 0.058114 15 O -0.717964 16 C 1.154565 17 O -0.819531 18 C -0.135018 19 C 1.155304 20 C -0.136918 21 H 0.094359 22 O -0.718168 23 H 0.094456 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020495 2 H 0.000000 3 C -0.017078 4 H 0.000000 5 C -0.015636 6 H 0.000000 7 C -0.022151 8 H 0.000000 9 C 0.052057 10 C 0.052199 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.717964 16 C 1.154565 17 O -0.819531 18 C -0.040659 19 C 1.155304 20 C -0.042463 21 H 0.000000 22 O -0.718168 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2713 Y= -0.0003 Z= -1.7802 Tot= 5.5637 N-N= 4.705414765128D+02 E-N=-8.432349212350D+02 KE=-4.715007151301D+01 Exact polarizability: 112.817 0.022 122.732 -7.076 0.012 70.268 Approx polarizability: 87.614 0.030 117.866 -8.115 0.018 51.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.0741 -1.4587 -0.4044 -0.0047 0.2007 2.3153 Low frequencies --- 2.7163 60.8048 123.8135 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.0741 60.8047 123.8134 Red. masses -- 7.0392 4.4896 7.1622 Frc consts -- 2.7350 0.0098 0.0647 IR Inten -- 97.1624 0.5547 0.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 0.15 -0.09 0.04 0.12 0.15 0.06 0.03 2 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 5 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 6 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 7 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 8 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 9 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 16 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 17 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 21 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.12 23 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.1187 167.3629 218.9280 Red. masses -- 8.3498 14.4191 4.4206 Frc consts -- 0.0952 0.2380 0.1248 IR Inten -- 4.1527 0.3721 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 0.15 2 1 0.18 -0.01 0.04 0.08 0.00 0.01 0.17 -0.10 0.16 3 6 0.10 0.00 -0.06 0.05 0.00 -0.03 0.08 -0.09 0.06 4 1 0.04 0.00 -0.10 0.03 0.00 -0.05 0.13 -0.09 0.10 5 6 0.10 0.00 -0.06 0.05 0.00 -0.03 -0.08 -0.09 -0.07 6 1 0.05 0.00 -0.10 0.03 0.00 -0.05 -0.13 -0.09 -0.10 7 6 0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 -0.15 8 1 0.18 0.00 0.04 0.08 0.00 0.01 -0.17 -0.10 -0.16 9 6 0.24 0.00 0.04 0.10 0.00 0.01 0.14 -0.04 0.10 10 6 0.24 0.00 0.04 0.10 0.00 0.01 -0.14 -0.04 -0.09 11 1 0.26 -0.01 0.02 0.10 0.00 0.00 0.24 0.19 0.11 12 1 0.24 0.01 0.05 0.10 0.00 0.00 0.22 -0.20 0.16 13 1 0.24 -0.01 0.05 0.09 0.00 -0.01 -0.22 -0.20 -0.16 14 1 0.26 0.01 0.02 0.10 0.00 0.00 -0.24 0.18 -0.11 15 8 -0.30 -0.01 -0.19 0.14 0.00 0.29 -0.04 0.05 0.08 16 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 -0.04 0.07 0.03 17 8 -0.14 0.00 -0.01 -0.52 0.00 -0.59 0.00 0.04 0.00 18 6 0.03 0.00 0.20 0.01 0.00 0.08 -0.01 0.10 0.00 19 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 0.04 0.07 -0.03 20 6 0.03 0.00 0.20 0.01 0.00 0.08 0.01 0.10 0.00 21 1 0.04 -0.01 0.20 0.05 0.00 0.10 -0.15 0.09 -0.07 22 8 -0.29 0.01 -0.19 0.15 0.00 0.29 0.04 0.05 -0.08 23 1 0.04 0.01 0.20 0.05 0.00 0.10 0.15 0.09 0.07 7 8 9 A A A Frequencies -- 234.5369 257.5211 359.2752 Red. masses -- 3.8304 1.9129 3.0004 Frc consts -- 0.1241 0.0747 0.2282 IR Inten -- 3.3333 0.1338 2.7912 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 -0.09 0.03 -0.04 -0.10 0.03 -0.04 2 1 0.10 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 3 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 4 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.21 0.00 0.24 5 6 0.22 0.00 0.08 0.07 -0.02 0.06 0.08 0.00 0.12 6 1 0.38 0.00 0.22 0.17 -0.03 0.13 0.20 0.01 0.24 7 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 8 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 0.04 0.03 0.14 0.00 0.05 10 6 -0.12 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 -0.24 0.01 -0.05 0.40 0.21 -0.14 0.33 -0.01 -0.12 12 1 -0.16 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 13 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 14 1 -0.22 -0.02 -0.06 -0.41 0.20 0.14 0.33 0.01 -0.12 15 8 -0.06 -0.02 0.07 0.02 -0.02 0.03 -0.03 -0.02 0.03 16 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 17 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 18 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.02 0.00 -0.01 0.01 -0.09 0.00 -0.14 21 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.02 -0.03 0.02 0.03 23 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6502 446.6610 500.7726 Red. masses -- 11.0657 7.0516 2.1238 Frc consts -- 0.9950 0.8289 0.3138 IR Inten -- 19.6173 0.0316 0.0471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 2 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.06 -0.10 0.03 -0.08 3 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 4 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 5 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 6 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 7 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 8 1 -0.12 -0.03 -0.10 0.01 -0.01 0.05 0.10 0.03 0.08 9 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 10 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 12 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 13 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 14 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 15 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 16 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 17 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 18 6 -0.16 -0.02 0.11 -0.21 -0.02 -0.29 0.00 0.01 0.04 19 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 6 -0.16 0.02 0.11 0.21 -0.02 0.29 0.00 0.01 -0.04 21 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 23 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 13 14 15 A A A Frequencies -- 554.9039 581.9171 601.5382 Red. masses -- 6.2299 5.5733 5.5632 Frc consts -- 1.1302 1.1119 1.1860 IR Inten -- 17.4151 0.4652 1.3312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.10 0.07 0.12 0.03 0.31 0.04 2 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 0.03 0.30 0.06 3 6 -0.05 0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 4 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 5 6 0.05 0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 6 1 0.15 0.00 0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 7 6 0.01 0.01 -0.03 0.10 0.07 -0.12 0.04 -0.31 0.04 8 1 0.01 0.01 0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 9 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 10 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 11 1 -0.05 -0.05 0.07 0.00 -0.14 0.19 -0.22 -0.13 0.24 12 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 13 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 14 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 15 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 16 6 -0.23 -0.13 0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 17 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 18 6 -0.19 0.14 0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 19 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 20 6 0.19 0.14 -0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 21 1 -0.35 0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 22 8 -0.18 0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 23 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2890 698.0375 734.4511 Red. masses -- 6.7809 12.1708 6.0650 Frc consts -- 1.8165 3.4940 1.9276 IR Inten -- 9.2818 0.8438 4.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.02 0.01 0.01 0.00 -0.04 0.00 -0.02 2 1 -0.23 0.17 -0.13 0.01 0.01 0.00 0.12 -0.04 0.10 3 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 5 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 6 1 -0.06 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 7 6 -0.02 -0.13 -0.02 0.01 -0.01 0.00 0.04 0.00 0.02 8 1 -0.23 -0.17 -0.13 0.01 -0.01 0.00 -0.12 -0.04 -0.10 9 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 10 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 1 0.05 0.02 -0.04 -0.01 -0.01 0.01 0.04 0.00 -0.04 12 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 15 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 16 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 17 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 18 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 19 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 20 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 21 1 -0.29 0.08 -0.12 0.02 -0.25 -0.13 -0.41 -0.22 -0.16 22 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 23 1 -0.29 -0.07 -0.12 0.02 0.25 -0.13 0.42 -0.22 0.16 19 20 21 A A A Frequencies -- 771.6612 802.3766 819.6188 Red. masses -- 5.8235 1.1457 1.2143 Frc consts -- 2.0431 0.4346 0.4806 IR Inten -- 7.5531 72.1074 0.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 2 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 4 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 5 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 6 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.05 7 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 8 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.02 0.03 -0.01 9 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.31 -0.26 0.24 12 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 13 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 15 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 21 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.5673 891.8643 970.9753 Red. masses -- 1.5096 1.1532 1.4815 Frc consts -- 0.6850 0.5405 0.8229 IR Inten -- 1.2909 13.6477 1.0175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 2 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.17 -0.01 -0.14 3 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 4 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 5 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 6 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 7 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 8 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.18 0.00 0.15 9 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 10 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 11 1 0.13 0.03 -0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 12 1 0.03 0.03 0.11 0.04 -0.08 0.07 0.02 0.02 0.05 13 1 -0.03 0.02 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 14 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 15 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 19 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 20 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 21 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 22 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.33 25 26 27 A A A Frequencies -- 976.6657 984.8015 996.8549 Red. masses -- 1.3221 1.4610 2.0585 Frc consts -- 0.7430 0.8349 1.2052 IR Inten -- 0.0550 2.7317 0.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 2 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 3 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 4 1 0.20 0.00 0.13 -0.42 0.04 -0.39 -0.02 -0.11 -0.11 5 6 -0.02 0.01 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 6 1 0.21 0.00 0.14 0.41 0.04 0.39 0.02 -0.11 0.11 7 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 8 1 -0.37 -0.06 -0.28 -0.15 -0.03 -0.06 -0.34 0.05 -0.29 9 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 10 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 0.03 0.15 0.06 0.03 0.00 -0.04 0.08 -0.14 -0.13 12 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 13 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 14 1 0.03 -0.15 0.07 -0.03 0.01 0.04 -0.08 -0.14 0.13 15 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 17 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 19 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 20 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 21 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 22 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.0786 1063.8625 1068.9026 Red. masses -- 1.6388 2.0729 2.1158 Frc consts -- 1.0830 1.3823 1.4243 IR Inten -- 0.0577 1.9129 18.9180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 2 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 3 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 4 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 5 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 6 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 7 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 8 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 9 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 11 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 12 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 13 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 14 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 15 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 16 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 17 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 18 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 19 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 21 1 -0.22 0.03 -0.04 -0.12 -0.18 -0.15 -0.46 0.39 0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.8376 1099.5442 1101.8186 Red. masses -- 1.1719 5.1689 1.6994 Frc consts -- 0.8291 3.6819 1.2156 IR Inten -- 3.2225 2.8324 9.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 2 1 -0.13 0.01 0.04 0.16 0.00 -0.09 0.15 -0.11 -0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 4 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 6 1 0.01 0.00 0.01 -0.02 -0.03 -0.02 -0.15 0.36 0.20 7 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 8 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 10 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 11 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 12 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 13 1 0.02 0.03 -0.03 -0.01 0.00 0.00 0.07 0.26 -0.12 14 1 0.00 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 15 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 16 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 17 8 0.02 0.00 -0.01 0.24 0.00 -0.17 0.00 -0.03 0.00 18 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 19 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 20 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.03 0.02 -0.01 21 1 -0.32 0.56 0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 22 8 -0.01 -0.03 0.01 0.07 0.13 -0.04 0.00 0.01 0.00 23 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 34 35 36 A A A Frequencies -- 1160.4905 1167.4871 1182.3338 Red. masses -- 1.1605 1.1564 1.2242 Frc consts -- 0.9208 0.9286 1.0083 IR Inten -- 1.3360 3.2060 0.6733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 2 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.06 -0.38 3 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 4 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 5 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 6 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 7 6 -0.03 -0.03 0.00 0.01 0.00 0.01 0.02 -0.04 0.04 8 1 0.12 -0.02 -0.07 -0.07 0.00 0.13 0.20 -0.05 -0.38 9 6 0.04 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 11 1 -0.09 0.39 0.29 -0.01 0.50 0.17 0.05 -0.10 -0.12 12 1 0.10 -0.36 -0.30 0.07 -0.41 -0.07 -0.02 0.08 -0.01 13 1 0.09 0.34 -0.29 -0.07 -0.42 0.08 -0.02 -0.09 -0.01 14 1 -0.09 -0.37 0.29 0.02 0.52 -0.18 0.05 0.10 -0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 21 1 0.09 -0.03 0.01 -0.03 0.00 -0.01 -0.08 0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.7345 1203.0949 1208.3005 Red. masses -- 1.4758 1.5020 2.0318 Frc consts -- 1.2494 1.2809 1.7478 IR Inten -- 91.7836 0.8618 163.0930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 2 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.02 0.42 3 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 4 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 5 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 6 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 7 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 8 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 9 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 10 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 11 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 12 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 13 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 14 1 0.00 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 15 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 16 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 17 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 18 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 19 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 21 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.6420 1303.9131 1335.8770 Red. masses -- 1.1070 2.6370 1.3208 Frc consts -- 1.0072 2.6416 1.3887 IR Inten -- 3.2141 0.0586 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 2 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 3 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 4 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 5 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 6 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 7 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 8 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 10 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 11 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 12 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 13 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 14 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 15 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 20 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 21 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 23 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5854 1401.4391 1409.3702 Red. masses -- 8.1593 1.1164 3.4939 Frc consts -- 9.3094 1.2919 4.0889 IR Inten -- 220.5960 5.3592 1.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 2 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 4 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 0.00 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 6 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 7 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 8 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 9 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.08 -0.18 -0.19 12 1 -0.06 0.04 -0.12 0.23 -0.25 0.40 0.05 -0.27 -0.27 13 1 -0.06 -0.04 -0.13 -0.22 -0.24 -0.39 0.04 0.27 -0.28 14 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 15 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.0604 1442.3304 1470.6808 Red. masses -- 1.1221 2.2886 6.0539 Frc consts -- 1.3239 2.8051 7.7148 IR Inten -- 3.1962 2.8917 95.8168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 2 1 0.00 0.01 -0.02 -0.05 -0.07 0.03 -0.13 -0.01 -0.11 3 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 4 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 5 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 6 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 7 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 8 1 0.00 -0.01 -0.02 0.05 -0.07 -0.02 -0.13 0.01 -0.11 9 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 12 1 0.23 -0.23 0.40 -0.01 -0.33 -0.31 0.03 -0.11 -0.08 13 1 0.23 0.24 0.41 0.02 -0.33 0.32 0.02 0.11 -0.08 14 1 -0.36 0.26 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 21 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1755 1665.6640 1691.6827 Red. masses -- 4.5796 9.5873 8.3904 Frc consts -- 6.4338 15.6719 14.1472 IR Inten -- 1.8960 14.3551 17.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.22 -0.11 -0.13 0.16 -0.26 -0.13 0.31 2 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 3 6 -0.09 0.23 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 4 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 5 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 6 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 7 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 8 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 9 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.02 -0.03 -0.01 0.08 11 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 12 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 13 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 14 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 15 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 20 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 21 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6267 2176.0119 2980.6587 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1401 35.9074 5.6895 IR Inten -- 632.2786 202.0227 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.33 -0.18 0.38 12 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.39 0.16 -0.14 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.41 0.16 0.14 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.39 15 8 0.15 -0.34 -0.11 -0.13 0.31 0.10 0.00 0.00 0.00 16 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 20 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3269 3071.7399 3073.3672 Red. masses -- 1.0939 1.0483 1.0513 Frc consts -- 5.8134 5.8277 5.8506 IR Inten -- 17.0848 10.9236 5.4947 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 0.01 2 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.01 -0.01 0.02 -0.02 -0.03 0.04 10 6 -0.06 0.00 -0.02 -0.02 0.03 0.04 0.01 -0.02 -0.02 11 1 0.35 -0.19 0.40 -0.18 0.08 -0.17 -0.39 0.17 -0.38 12 1 0.38 0.16 -0.14 0.31 0.11 -0.08 0.64 0.23 -0.17 13 1 0.38 -0.16 -0.13 0.64 -0.23 -0.17 -0.29 0.10 0.08 14 1 0.34 0.19 0.38 -0.39 -0.17 -0.38 0.19 0.09 0.19 15 8 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3165.1923 3166.3634 3186.7015 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4459 IR Inten -- 57.7323 4.6912 32.4797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 2 1 0.10 0.67 0.07 0.11 0.69 0.07 0.02 0.11 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.03 -0.04 4 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 6 1 -0.06 -0.06 0.07 0.08 0.07 -0.09 0.39 0.35 -0.46 7 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 8 1 -0.11 0.70 -0.07 0.10 -0.66 0.06 -0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.9023 3224.9912 3231.1101 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5413 6.6218 6.6867 IR Inten -- 59.2956 46.3592 82.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 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 -0.02 -0.03 0.04 -0.02 -0.04 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.03 0.04 21 1 0.01 0.01 -0.02 0.23 0.40 -0.50 0.24 0.43 -0.54 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 -0.02 -0.25 0.43 0.54 0.22 -0.40 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.196482049.347052672.49957 X 1.00000 -0.00005 -0.00253 Y 0.00005 1.00000 -0.00003 Z 0.00253 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) 0.05855 0.04226 0.03241 Rotational constants (GHZ): 1.22008 0.88064 0.67530 1 imaginary frequencies ignored. Zero-point vibrational energy 486496.5 (Joules/Mol) 116.27546 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.14 200.16 240.80 314.99 (Kelvin) 337.45 370.51 516.92 562.06 642.64 720.50 798.38 837.25 865.48 970.15 1004.32 1056.71 1110.25 1154.44 1179.25 1262.62 1283.19 1397.02 1405.20 1416.91 1434.25 1523.78 1530.66 1537.91 1576.66 1582.00 1585.27 1669.68 1679.75 1701.11 1724.71 1730.98 1738.47 1787.88 1876.04 1922.03 2002.18 2016.36 2027.77 2035.95 2075.19 2115.98 2221.72 2396.52 2433.95 3019.45 3130.79 4288.50 4321.11 4419.54 4421.88 4554.00 4555.68 4584.95 4599.62 4640.04 4648.84 Zero-point correction= 0.185297 (Hartree/Particle) Thermal correction to Energy= 0.195299 Thermal correction to Enthalpy= 0.196243 Thermal correction to Gibbs Free Energy= 0.149530 Sum of electronic and zero-point Energies= 0.134878 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145824 Sum of electronic and thermal Free Energies= 0.099111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.552 39.244 98.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.282 26.406 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.465 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.844 Vibration 7 0.667 1.750 1.679 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.166353D-68 -68.778969 -158.369429 Total V=0 0.282768D+17 16.451430 37.880818 Vib (Bot) 0.174819D-82 -82.757411 -190.555981 Vib (Bot) 1 0.339584D+01 0.530948 1.222552 Vib (Bot) 2 0.164905D+01 0.217233 0.500198 Vib (Bot) 3 0.146194D+01 0.164931 0.379768 Vib (Bot) 4 0.120515D+01 0.081043 0.186608 Vib (Bot) 5 0.903916D+00 -0.043872 -0.101019 Vib (Bot) 6 0.838095D+00 -0.076707 -0.176624 Vib (Bot) 7 0.755152D+00 -0.121966 -0.280836 Vib (Bot) 8 0.510414D+00 -0.292077 -0.672533 Vib (Bot) 9 0.459356D+00 -0.337850 -0.777929 Vib (Bot) 10 0.384970D+00 -0.414573 -0.954590 Vib (Bot) 11 0.327974D+00 -0.484161 -1.114821 Vib (Bot) 12 0.281477D+00 -0.550556 -1.267703 Vib (Bot) 13 0.261359D+00 -0.582762 -1.341859 Vib (Bot) 14 0.247837D+00 -0.605834 -1.394984 Vib (V=0) 0.297159D+03 2.472988 5.694266 Vib (V=0) 1 0.393246D+01 0.594664 1.369264 Vib (V=0) 2 0.222318D+01 0.346975 0.798940 Vib (V=0) 3 0.204508D+01 0.310711 0.715439 Vib (V=0) 4 0.180476D+01 0.256419 0.590427 Vib (V=0) 5 0.153299D+01 0.185539 0.427219 Vib (V=0) 6 0.147591D+01 0.169060 0.389276 Vib (V=0) 7 0.140568D+01 0.147886 0.340521 Vib (V=0) 8 0.121451D+01 0.084401 0.194339 Vib (V=0) 9 0.117898D+01 0.071505 0.164646 Vib (V=0) 10 0.113103D+01 0.053475 0.123131 Vib (V=0) 11 0.109797D+01 0.040590 0.093462 Vib (V=0) 12 0.107379D+01 0.030917 0.071190 Vib (V=0) 13 0.106419D+01 0.027019 0.062213 Vib (V=0) 14 0.105805D+01 0.024507 0.056430 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101889D+07 6.008126 13.834221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024198 -0.000034040 0.000008647 2 1 0.000002191 0.000030128 -0.000001618 3 6 -0.000057107 -0.000026933 0.000068631 4 1 -0.000000783 0.000000651 0.000003815 5 6 -0.000017217 0.000004565 -0.000064817 6 1 0.000004553 -0.000005878 -0.000003086 7 6 0.000025084 0.000028319 -0.000010870 8 1 0.000009012 0.000017718 -0.000006242 9 6 0.000053494 -0.000016789 0.000014385 10 6 -0.000016657 -0.000016161 -0.000035647 11 1 0.000015724 0.000003693 0.000000558 12 1 -0.000068551 -0.000075398 -0.000057181 13 1 0.000042705 0.000046492 0.000091922 14 1 -0.000028913 -0.000007986 -0.000007541 15 8 0.000011818 -0.000036528 0.000017390 16 6 0.000054545 0.000000938 -0.000065633 17 8 0.000007714 0.000057685 0.000007946 18 6 -0.000082783 0.000026485 0.000143348 19 6 -0.000012659 0.000057395 0.000022868 20 6 0.000004727 -0.000006945 -0.000060999 21 1 0.000010346 -0.000051946 -0.000089241 22 8 -0.000001914 -0.000013669 0.000009842 23 1 0.000020474 0.000018204 0.000013523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143348 RMS 0.000040082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136373 RMS 0.000034540 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. ITU= 0 Eigenvalues --- -0.14852 0.00188 0.00642 0.00884 0.00947 Eigenvalues --- 0.01034 0.01339 0.01414 0.01619 0.01750 Eigenvalues --- 0.01979 0.02415 0.02643 0.03146 0.03227 Eigenvalues --- 0.03782 0.03807 0.04049 0.04299 0.04529 Eigenvalues --- 0.05214 0.06324 0.07940 0.08311 0.08587 Eigenvalues --- 0.08650 0.09693 0.10295 0.10587 0.11113 Eigenvalues --- 0.11226 0.11636 0.15362 0.15575 0.17977 Eigenvalues --- 0.19077 0.20618 0.23919 0.26831 0.29378 Eigenvalues --- 0.31155 0.31699 0.32037 0.32447 0.34666 Eigenvalues --- 0.35415 0.35548 0.36132 0.36326 0.36644 Eigenvalues --- 0.38505 0.39750 0.41089 0.41725 0.43531 Eigenvalues --- 0.48513 0.52355 0.58039 0.65390 0.73134 Eigenvalues --- 0.82613 1.17376 1.18655 Eigenvectors required to have negative eigenvalues: R11 R4 D52 D53 D56 1 -0.30933 -0.28269 -0.27227 0.24840 0.24097 R23 D48 A25 D44 D58 1 0.22497 -0.20452 -0.20364 -0.20337 0.19982 Angle between quadratic step and forces= 68.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138570 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00001 0.00000 0.00001 0.00001 2.08295 R2 2.63499 -0.00003 0.00000 0.00000 0.00000 2.63499 R3 2.81524 -0.00003 0.00000 0.00001 0.00001 2.81524 R4 4.57990 -0.00002 0.00000 -0.00020 -0.00020 4.57969 R5 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.63942 0.00009 0.00000 0.00008 0.00008 2.63950 R7 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R8 2.63506 -0.00002 0.00000 -0.00007 -0.00007 2.63499 R9 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08295 R10 2.81528 0.00001 0.00000 -0.00004 -0.00004 2.81524 R11 4.57885 0.00002 0.00000 0.00083 0.00083 4.57968 R12 2.87631 -0.00005 0.00000 0.00000 0.00000 2.87632 R13 2.12818 0.00000 0.00000 -0.00004 -0.00004 2.12815 R14 2.12386 0.00005 0.00000 0.00023 0.00023 2.12409 R15 2.12430 -0.00010 0.00000 -0.00021 -0.00021 2.12409 R16 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R17 4.57105 -0.00007 0.00000 -0.00506 -0.00506 4.56599 R18 4.56606 0.00002 0.00000 -0.00002 -0.00002 4.56604 R19 2.30650 -0.00002 0.00000 -0.00003 -0.00003 2.30648 R20 2.66368 0.00001 0.00000 0.00014 0.00014 2.66382 R21 2.81242 -0.00006 0.00000 -0.00015 -0.00015 2.81227 R22 2.66388 0.00003 0.00000 -0.00006 -0.00006 2.66382 R23 2.66476 -0.00005 0.00000 -0.00004 -0.00004 2.66472 R24 2.06446 0.00007 0.00000 0.00021 0.00021 2.06467 R25 2.81219 0.00002 0.00000 0.00008 0.00008 2.81227 R26 2.30646 0.00001 0.00000 0.00001 0.00001 2.30648 R27 2.06461 0.00003 0.00000 0.00007 0.00007 2.06467 A1 2.10290 0.00002 0.00000 -0.00009 -0.00009 2.10281 A2 2.02224 0.00001 0.00000 -0.00015 -0.00015 2.02209 A3 2.08909 -0.00003 0.00000 -0.00002 -0.00002 2.08907 A4 2.10788 -0.00002 0.00000 -0.00009 -0.00009 2.10780 A5 2.06140 0.00002 0.00000 0.00012 0.00012 2.06152 A6 2.10132 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A7 2.10132 0.00001 0.00000 -0.00003 -0.00003 2.10129 A8 2.06150 -0.00002 0.00000 0.00002 0.00002 2.06152 A9 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A10 2.10289 0.00002 0.00000 -0.00008 -0.00008 2.10281 A11 2.08909 -0.00004 0.00000 -0.00003 -0.00003 2.08907 A12 2.02197 0.00002 0.00000 0.00012 0.00012 2.02209 A13 1.98113 0.00002 0.00000 0.00013 0.00013 1.98125 A14 1.87306 -0.00001 0.00000 -0.00006 -0.00006 1.87300 A15 1.92377 0.00006 0.00000 0.00039 0.00039 1.92416 A16 1.90499 0.00000 0.00000 0.00014 0.00014 1.90514 A17 1.92116 -0.00007 0.00000 -0.00086 -0.00086 1.92031 A18 1.85474 0.00001 0.00000 0.00029 0.00029 1.85503 A19 1.98124 0.00003 0.00000 0.00002 0.00002 1.98125 A20 1.92384 0.00008 0.00000 0.00031 0.00031 1.92416 A21 1.87272 -0.00001 0.00000 0.00027 0.00027 1.87300 A22 1.92107 -0.00014 0.00000 -0.00076 -0.00076 1.92031 A23 1.90486 0.00001 0.00000 0.00028 0.00028 1.90514 A24 1.85513 0.00003 0.00000 -0.00010 -0.00010 1.85503 A25 1.86439 -0.00004 0.00000 -0.00002 -0.00002 1.86437 A26 1.55720 0.00000 0.00000 0.00078 0.00078 1.55798 A27 1.53888 -0.00002 0.00000 -0.00015 -0.00015 1.53873 A28 1.61189 0.00003 0.00000 -0.00011 -0.00011 1.61178 A29 2.02641 0.00003 0.00000 -0.00010 -0.00010 2.02631 A30 2.35341 -0.00001 0.00000 0.00016 0.00016 2.35357 A31 1.90335 -0.00002 0.00000 -0.00006 -0.00006 1.90330 A32 1.88348 0.00000 0.00000 0.00003 0.00003 1.88351 A33 1.86720 0.00005 0.00000 0.00006 0.00006 1.86726 A34 2.10236 -0.00009 0.00000 -0.00081 -0.00081 2.10155 A35 2.19827 0.00003 0.00000 0.00051 0.00051 2.19878 A36 1.90337 -0.00001 0.00000 -0.00007 -0.00007 1.90330 A37 2.02623 0.00001 0.00000 0.00008 0.00008 2.02631 A38 2.35358 0.00001 0.00000 -0.00001 -0.00001 2.35357 A39 1.86725 -0.00002 0.00000 0.00001 0.00001 1.86726 A40 2.19877 0.00001 0.00000 0.00001 0.00001 2.19878 A41 2.10140 0.00001 0.00000 0.00016 0.00016 2.10155 D1 -0.02427 0.00000 0.00000 0.00085 0.00085 -0.02342 D2 2.94818 0.00001 0.00000 0.00086 0.00086 2.94904 D3 2.71093 -0.00001 0.00000 0.00011 0.00011 2.71105 D4 -0.59980 0.00000 0.00000 0.00013 0.00013 -0.59968 D5 -2.95507 0.00000 0.00000 -0.00163 -0.00163 -2.95670 D6 1.22174 0.00000 0.00000 -0.00185 -0.00185 1.21989 D7 -0.79089 -0.00004 0.00000 -0.00236 -0.00236 -0.79325 D8 0.57477 0.00001 0.00000 -0.00094 -0.00094 0.57384 D9 -1.53160 0.00000 0.00000 -0.00115 -0.00115 -1.53276 D10 2.73895 -0.00003 0.00000 -0.00167 -0.00167 2.73728 D11 -2.97356 0.00000 0.00000 0.00045 0.00045 -2.97312 D12 -0.00053 -0.00001 0.00000 0.00053 0.00053 0.00000 D13 -0.00046 0.00001 0.00000 0.00046 0.00046 0.00000 D14 2.97258 0.00000 0.00000 0.00054 0.00054 2.97312 D15 -2.94875 0.00001 0.00000 -0.00029 -0.00029 -2.94904 D16 0.60003 0.00001 0.00000 -0.00035 -0.00035 0.59968 D17 0.02364 0.00000 0.00000 -0.00021 -0.00021 0.02342 D18 -2.71077 -0.00001 0.00000 -0.00027 -0.00027 -2.71104 D19 -0.57338 -0.00001 0.00000 -0.00048 -0.00048 -0.57386 D20 -2.73758 0.00008 0.00000 0.00027 0.00027 -2.73731 D21 1.53266 0.00001 0.00000 0.00008 0.00008 1.53273 D22 2.95716 -0.00002 0.00000 -0.00049 -0.00049 2.95668 D23 0.79296 0.00008 0.00000 0.00026 0.00026 0.79323 D24 -1.21998 0.00001 0.00000 0.00007 0.00007 -1.21992 D25 -0.00098 0.00000 0.00000 0.00100 0.00100 0.00002 D26 2.16472 0.00002 0.00000 0.00083 0.00083 2.16556 D27 -2.08881 -0.00002 0.00000 0.00045 0.00045 -2.08836 D28 2.08729 -0.00001 0.00000 0.00110 0.00110 2.08840 D29 -2.03019 0.00001 0.00000 0.00094 0.00094 -2.02925 D30 -0.00053 -0.00002 0.00000 0.00055 0.00055 0.00002 D31 -2.16657 -0.00003 0.00000 0.00105 0.00105 -2.16552 D32 -0.00087 -0.00001 0.00000 0.00089 0.00089 0.00002 D33 2.02879 -0.00005 0.00000 0.00050 0.00050 2.02928 D34 0.73964 -0.00005 0.00000 0.00111 0.00111 0.74075 D35 -1.45895 -0.00004 0.00000 0.00141 0.00141 -1.45753 D36 2.76364 0.00000 0.00000 0.00154 0.00154 2.76518 D37 -2.42218 -0.00006 0.00000 -0.00165 -0.00165 -2.42383 D38 1.83381 -0.00009 0.00000 -0.00152 -0.00152 1.83230 D39 -0.06862 -0.00008 0.00000 -0.00146 -0.00146 -0.07008 D40 -1.61771 -0.00003 0.00000 -0.00152 -0.00152 -1.61923 D41 3.12548 -0.00002 0.00000 -0.00233 -0.00233 3.12316 D42 -0.01444 -0.00001 0.00000 -0.00169 -0.00169 -0.01613 D43 1.55985 -0.00001 0.00000 0.00108 0.00108 1.56094 D44 -2.05140 0.00000 0.00000 0.00081 0.00081 -2.05059 D45 -3.13084 0.00002 0.00000 0.00208 0.00208 -3.12875 D46 -0.45890 0.00003 0.00000 0.00182 0.00182 -0.45709 D47 0.00865 0.00001 0.00000 0.00128 0.00128 0.00992 D48 2.68058 0.00002 0.00000 0.00101 0.00101 2.68159 D49 0.01467 0.00001 0.00000 0.00146 0.00146 0.01613 D50 -3.12478 0.00001 0.00000 0.00162 0.00162 -3.12316 D51 0.00037 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D52 2.63793 -0.00001 0.00000 0.00005 0.00005 2.63798 D53 -2.63836 0.00003 0.00000 0.00039 0.00039 -2.63797 D54 -0.00080 0.00002 0.00000 0.00080 0.00080 0.00000 D55 -0.00926 0.00000 0.00000 -0.00066 -0.00066 -0.00993 D56 -2.68059 0.00001 0.00000 -0.00100 -0.00100 -2.68159 D57 3.12961 -0.00001 0.00000 -0.00087 -0.00087 3.12875 D58 0.45828 0.00000 0.00000 -0.00120 -0.00120 0.45708 Item Value Threshold Converged? 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:34:18 2011.