Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74008/Gau-31568.inp -scrdir=/home/scan-user-1/run/74008/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31569. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3986426.cx1b/rwf --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- mal_anhyd_diene_TS_freeze_opt_part_1_321G ----------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.2459 -1.2623 0. H -1.65172 -1.83589 0.84162 H -0.1562 -1.20884 0.16678 C -1.83712 0.15961 0. H -1.4313 0.7332 0.84162 H -2.92682 0.10615 0.16678 C -1.49449 -1.9772 -1.30904 H -1.52937 -3.0645 -1.31148 C -1.58853 -1.28348 -2.45555 H -1.71635 -1.79614 -3.40635 C -1.49449 0.18079 -2.45555 H -1.36667 0.69345 -3.40635 C -1.58853 0.87451 -1.30904 H -1.55365 1.96181 -1.31148 C 0.50469 -1.46506 0.52995 C 0.49108 -1.10374 -0.91666 C 0.54177 0.22744 -1.01319 C 0.59126 0.7913 0.36632 O 0.56623 -0.27877 1.25887 H 0.44627 -1.85322 -1.69609 H 0.54956 0.85802 -1.89271 O 0.47276 -2.54328 1.05094 O 0.64327 1.93266 0.72632 The following ModRedundant input section has been read: B 7 16 F B 13 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(1,3) 1.1037 estimate D2E/DX2 ! ! R3 R(1,4) 1.5399 estimate D2E/DX2 ! ! R4 R(1,7) 1.5121 estimate D2E/DX2 ! ! R5 R(3,15) 0.7964 estimate D2E/DX2 ! ! R6 R(3,16) 1.2664 estimate D2E/DX2 ! ! R7 R(4,5) 1.0964 estimate D2E/DX2 ! ! R8 R(4,6) 1.1037 estimate D2E/DX2 ! ! R9 R(4,13) 1.5121 estimate D2E/DX2 ! ! R10 R(7,8) 1.0879 estimate D2E/DX2 ! ! R11 R(7,9) 1.3433 estimate D2E/DX2 ! ! R12 R(7,16) 2.2044 Frozen ! ! R13 R(9,10) 1.0877 estimate D2E/DX2 ! ! R14 R(9,11) 1.4673 estimate D2E/DX2 ! ! R15 R(11,12) 1.0877 estimate D2E/DX2 ! ! R16 R(11,13) 1.3433 estimate D2E/DX2 ! ! R17 R(13,14) 1.0879 estimate D2E/DX2 ! ! R18 R(13,17) 2.246 Frozen ! ! R19 R(15,16) 1.4911 estimate D2E/DX2 ! ! R20 R(15,19) 1.3937 estimate D2E/DX2 ! ! R21 R(15,22) 1.1979 estimate D2E/DX2 ! ! R22 R(16,17) 1.3356 estimate D2E/DX2 ! ! R23 R(16,20) 1.0822 estimate D2E/DX2 ! ! R24 R(17,18) 1.4911 estimate D2E/DX2 ! ! R25 R(17,21) 1.0822 estimate D2E/DX2 ! ! R26 R(18,19) 1.3937 estimate D2E/DX2 ! ! R27 R(18,23) 1.1979 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9499 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9361 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.8759 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5328 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.4232 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.9277 estimate D2E/DX2 ! ! A7 A(1,3,15) 150.7642 estimate D2E/DX2 ! ! A8 A(1,3,16) 112.2946 estimate D2E/DX2 ! ! A9 A(1,4,5) 109.9361 estimate D2E/DX2 ! ! A10 A(1,4,6) 109.5328 estimate D2E/DX2 ! ! A11 A(1,4,13) 111.9277 estimate D2E/DX2 ! ! A12 A(5,4,6) 105.9499 estimate D2E/DX2 ! ! A13 A(5,4,13) 110.8759 estimate D2E/DX2 ! ! A14 A(6,4,13) 108.4232 estimate D2E/DX2 ! ! A15 A(1,7,8) 118.6697 estimate D2E/DX2 ! ! A16 A(1,7,9) 120.4114 estimate D2E/DX2 ! ! A17 A(1,7,16) 60.6915 estimate D2E/DX2 ! ! A18 A(8,7,9) 120.7964 estimate D2E/DX2 ! ! A19 A(8,7,16) 115.1702 estimate D2E/DX2 ! ! A20 A(9,7,16) 90.5928 estimate D2E/DX2 ! ! A21 A(7,9,10) 120.7205 estimate D2E/DX2 ! ! A22 A(7,9,11) 120.7218 estimate D2E/DX2 ! ! A23 A(10,9,11) 118.5469 estimate D2E/DX2 ! ! A24 A(9,11,12) 118.5469 estimate D2E/DX2 ! ! A25 A(9,11,13) 120.7218 estimate D2E/DX2 ! ! A26 A(12,11,13) 120.7205 estimate D2E/DX2 ! ! A27 A(4,13,11) 120.4114 estimate D2E/DX2 ! ! A28 A(4,13,14) 118.6697 estimate D2E/DX2 ! ! A29 A(4,13,17) 84.5883 estimate D2E/DX2 ! ! A30 A(11,13,14) 120.7964 estimate D2E/DX2 ! ! A31 A(11,13,17) 84.1021 estimate D2E/DX2 ! ! A32 A(14,13,17) 104.942 estimate D2E/DX2 ! ! A33 A(3,15,19) 90.0748 estimate D2E/DX2 ! ! A34 A(3,15,22) 117.759 estimate D2E/DX2 ! ! A35 A(16,15,19) 107.5506 estimate D2E/DX2 ! ! A36 A(16,15,22) 129.7761 estimate D2E/DX2 ! ! A37 A(19,15,22) 122.6733 estimate D2E/DX2 ! ! A38 A(3,16,7) 70.0641 estimate D2E/DX2 ! ! A39 A(3,16,17) 99.4361 estimate D2E/DX2 ! ! A40 A(3,16,20) 122.5139 estimate D2E/DX2 ! ! A41 A(7,16,15) 94.8701 estimate D2E/DX2 ! ! A42 A(7,16,17) 114.5973 estimate D2E/DX2 ! ! A43 A(7,16,20) 63.9032 estimate D2E/DX2 ! ! A44 A(15,16,17) 108.1363 estimate D2E/DX2 ! ! A45 A(15,16,20) 122.0919 estimate D2E/DX2 ! ! A46 A(17,16,20) 129.7719 estimate D2E/DX2 ! ! A47 A(13,17,16) 105.1092 estimate D2E/DX2 ! ! A48 A(13,17,18) 92.5446 estimate D2E/DX2 ! ! A49 A(13,17,21) 74.4491 estimate D2E/DX2 ! ! A50 A(16,17,18) 108.1361 estimate D2E/DX2 ! ! A51 A(16,17,21) 129.7717 estimate D2E/DX2 ! ! A52 A(18,17,21) 122.0922 estimate D2E/DX2 ! ! A53 A(17,18,19) 107.5514 estimate D2E/DX2 ! ! A54 A(17,18,23) 129.7741 estimate D2E/DX2 ! ! A55 A(19,18,23) 122.6746 estimate D2E/DX2 ! ! A56 A(15,19,18) 108.6256 estimate D2E/DX2 ! ! D1 D(2,1,3,15) 16.1854 estimate D2E/DX2 ! ! D2 D(2,1,3,16) 151.9426 estimate D2E/DX2 ! ! D3 D(4,1,3,15) 134.7187 estimate D2E/DX2 ! ! D4 D(4,1,3,16) -89.5241 estimate D2E/DX2 ! ! D5 D(7,1,3,15) -102.8818 estimate D2E/DX2 ! ! D6 D(7,1,3,16) 32.8754 estimate D2E/DX2 ! ! D7 D(2,1,4,5) 70.5129 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -45.517 estimate D2E/DX2 ! ! D9 D(2,1,4,13) -165.8016 estimate D2E/DX2 ! ! D10 D(3,1,4,5) -45.517 estimate D2E/DX2 ! ! D11 D(3,1,4,6) -161.5468 estimate D2E/DX2 ! ! D12 D(3,1,4,13) 78.1686 estimate D2E/DX2 ! ! D13 D(7,1,4,5) -165.8016 estimate D2E/DX2 ! ! D14 D(7,1,4,6) 78.1686 estimate D2E/DX2 ! ! D15 D(7,1,4,13) -42.1161 estimate D2E/DX2 ! ! D16 D(2,1,7,8) -30.8227 estimate D2E/DX2 ! ! D17 D(2,1,7,9) 153.1683 estimate D2E/DX2 ! ! D18 D(2,1,7,16) -135.2375 estimate D2E/DX2 ! ! D19 D(3,1,7,8) 85.0919 estimate D2E/DX2 ! ! D20 D(3,1,7,9) -90.917 estimate D2E/DX2 ! ! D21 D(3,1,7,16) -19.3228 estimate D2E/DX2 ! ! D22 D(4,1,7,8) -153.9784 estimate D2E/DX2 ! ! D23 D(4,1,7,9) 30.0126 estimate D2E/DX2 ! ! D24 D(4,1,7,16) 101.6069 estimate D2E/DX2 ! ! D25 D(1,3,15,19) -109.4606 estimate D2E/DX2 ! ! D26 D(1,3,15,22) 18.1827 estimate D2E/DX2 ! ! D27 D(1,3,16,7) -22.0724 estimate D2E/DX2 ! ! D28 D(1,3,16,17) 90.7928 estimate D2E/DX2 ! ! D29 D(1,3,16,20) -60.2501 estimate D2E/DX2 ! ! D30 D(1,4,13,11) 30.0126 estimate D2E/DX2 ! ! D31 D(1,4,13,14) -153.9784 estimate D2E/DX2 ! ! D32 D(1,4,13,17) -49.8919 estimate D2E/DX2 ! ! D33 D(5,4,13,11) 153.1683 estimate D2E/DX2 ! ! D34 D(5,4,13,14) -30.8227 estimate D2E/DX2 ! ! D35 D(5,4,13,17) 73.2637 estimate D2E/DX2 ! ! D36 D(6,4,13,11) -90.917 estimate D2E/DX2 ! ! D37 D(6,4,13,14) 85.0919 estimate D2E/DX2 ! ! D38 D(6,4,13,17) -170.8216 estimate D2E/DX2 ! ! D39 D(1,7,9,10) 176.8486 estimate D2E/DX2 ! ! D40 D(1,7,9,11) -1.9351 estimate D2E/DX2 ! ! D41 D(8,7,9,10) 0.9252 estimate D2E/DX2 ! ! D42 D(8,7,9,11) -177.8584 estimate D2E/DX2 ! ! D43 D(16,7,9,10) 121.0126 estimate D2E/DX2 ! ! D44 D(16,7,9,11) -57.771 estimate D2E/DX2 ! ! D45 D(1,7,16,3) 16.9196 estimate D2E/DX2 ! ! D46 D(1,7,16,15) 37.9373 estimate D2E/DX2 ! ! D47 D(1,7,16,17) -74.5568 estimate D2E/DX2 ! ! D48 D(1,7,16,20) 161.4415 estimate D2E/DX2 ! ! D49 D(8,7,16,3) -93.2075 estimate D2E/DX2 ! ! D50 D(8,7,16,15) -72.1897 estimate D2E/DX2 ! ! D51 D(8,7,16,17) 175.3161 estimate D2E/DX2 ! ! D52 D(8,7,16,20) 51.3144 estimate D2E/DX2 ! ! D53 D(9,7,16,3) 142.0007 estimate D2E/DX2 ! ! D54 D(9,7,16,15) 163.0184 estimate D2E/DX2 ! ! D55 D(9,7,16,17) 50.5243 estimate D2E/DX2 ! ! D56 D(9,7,16,20) -73.4774 estimate D2E/DX2 ! ! D57 D(7,9,11,12) 167.4337 estimate D2E/DX2 ! ! D58 D(7,9,11,13) -13.7567 estimate D2E/DX2 ! ! D59 D(10,9,11,12) -11.3759 estimate D2E/DX2 ! ! D60 D(10,9,11,13) 167.4337 estimate D2E/DX2 ! ! D61 D(9,11,13,4) -1.9351 estimate D2E/DX2 ! ! D62 D(9,11,13,14) -177.8584 estimate D2E/DX2 ! ! D63 D(9,11,13,17) 78.2437 estimate D2E/DX2 ! ! D64 D(12,11,13,4) 176.8486 estimate D2E/DX2 ! ! D65 D(12,11,13,14) 0.9252 estimate D2E/DX2 ! ! D66 D(12,11,13,17) -102.9727 estimate D2E/DX2 ! ! D67 D(4,13,17,16) 57.5689 estimate D2E/DX2 ! ! D68 D(4,13,17,18) -51.9876 estimate D2E/DX2 ! ! D69 D(4,13,17,21) -174.6473 estimate D2E/DX2 ! ! D70 D(11,13,17,16) -63.828 estimate D2E/DX2 ! ! D71 D(11,13,17,18) -173.3846 estimate D2E/DX2 ! ! D72 D(11,13,17,21) 63.9557 estimate D2E/DX2 ! ! D73 D(14,13,17,16) 175.8301 estimate D2E/DX2 ! ! D74 D(14,13,17,18) 66.2735 estimate D2E/DX2 ! ! D75 D(14,13,17,21) -56.3862 estimate D2E/DX2 ! ! D76 D(19,15,16,7) -117.9001 estimate D2E/DX2 ! ! D77 D(19,15,16,17) -0.0283 estimate D2E/DX2 ! ! D78 D(19,15,16,20) 179.9836 estimate D2E/DX2 ! ! D79 D(22,15,16,7) 62.1655 estimate D2E/DX2 ! ! D80 D(22,15,16,17) -179.9627 estimate D2E/DX2 ! ! D81 D(22,15,16,20) 0.0492 estimate D2E/DX2 ! ! D82 D(3,15,19,18) -56.3895 estimate D2E/DX2 ! ! D83 D(16,15,19,18) 0.0185 estimate D2E/DX2 ! ! D84 D(22,15,19,18) 179.9586 estimate D2E/DX2 ! ! D85 D(3,16,17,13) -65.766 estimate D2E/DX2 ! ! D86 D(3,16,17,18) 32.0982 estimate D2E/DX2 ! ! D87 D(3,16,17,21) -147.9163 estimate D2E/DX2 ! ! D88 D(7,16,17,13) 6.5324 estimate D2E/DX2 ! ! D89 D(7,16,17,18) 104.3966 estimate D2E/DX2 ! ! D90 D(7,16,17,21) -75.618 estimate D2E/DX2 ! ! D91 D(15,16,17,13) -97.8384 estimate D2E/DX2 ! ! D92 D(15,16,17,18) 0.0258 estimate D2E/DX2 ! ! D93 D(15,16,17,21) -179.9888 estimate D2E/DX2 ! ! D94 D(20,16,17,13) 82.1484 estimate D2E/DX2 ! ! D95 D(20,16,17,18) -179.9874 estimate D2E/DX2 ! ! D96 D(20,16,17,21) -0.002 estimate D2E/DX2 ! ! D97 D(13,17,18,19) 106.7899 estimate D2E/DX2 ! ! D98 D(13,17,18,23) -73.1836 estimate D2E/DX2 ! ! D99 D(16,17,18,19) -0.0149 estimate D2E/DX2 ! ! D100 D(16,17,18,23) -179.9884 estimate D2E/DX2 ! ! D101 D(21,17,18,19) 179.9983 estimate D2E/DX2 ! ! D102 D(21,17,18,23) 0.0248 estimate D2E/DX2 ! ! D103 D(17,18,19,15) -0.0034 estimate D2E/DX2 ! ! D104 D(23,18,19,15) 179.9724 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245902 -1.262295 0.000000 2 1 0 -1.651719 -1.835889 0.841616 3 1 0 -0.156200 -1.208842 0.166780 4 6 0 -1.837122 0.159605 0.000000 5 1 0 -1.431305 0.733199 0.841616 6 1 0 -2.926824 0.106152 0.166780 7 6 0 -1.494494 -1.977204 -1.309041 8 1 0 -1.529370 -3.064495 -1.311484 9 6 0 -1.588530 -1.283475 -2.455550 10 1 0 -1.716350 -1.796144 -3.406345 11 6 0 -1.494494 0.180785 -2.455550 12 1 0 -1.366674 0.693454 -3.406345 13 6 0 -1.588530 0.874514 -1.309041 14 1 0 -1.553654 1.961805 -1.311484 15 6 0 0.504688 -1.465056 0.529952 16 6 0 0.491076 -1.103739 -0.916657 17 6 0 0.541775 0.227439 -1.013193 18 6 0 0.591260 0.791296 0.366317 19 8 0 0.566231 -0.278766 1.258866 20 1 0 0.446273 -1.853219 -1.696090 21 1 0 0.549560 0.858021 -1.892708 22 8 0 0.472756 -2.543275 1.050938 23 8 0 0.643274 1.932658 0.726321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096365 0.000000 3 H 1.103686 1.756466 0.000000 4 C 1.539916 2.173635 2.173928 0.000000 5 H 2.173635 2.578526 2.419260 1.096365 0.000000 6 H 2.173928 2.419260 3.066850 1.103686 1.756466 7 C 1.512111 2.161021 2.135289 2.529216 3.460578 8 H 2.246836 2.481991 2.741225 3.494213 4.366685 9 C 2.479429 3.343719 2.988939 2.859021 3.868203 10 H 3.479871 4.248639 3.942869 3.929723 4.952171 11 C 2.859021 3.868203 3.255566 2.479429 3.343719 12 H 3.929723 4.952171 4.225068 3.479871 4.248639 13 C 2.529216 3.460578 2.927454 1.512111 2.161021 14 H 3.494213 4.366685 3.767114 2.246836 2.481991 15 C 1.840252 2.210146 0.796437 2.899043 2.945765 16 C 1.970404 2.866905 1.266432 2.803000 3.187698 17 C 2.538041 3.536814 1.985549 2.586564 2.754842 18 C 2.779674 3.486971 2.144542 2.535796 2.078474 19 O 2.415761 2.741904 1.606113 2.748276 2.277789 20 H 2.467664 3.292692 2.061184 3.484548 4.081030 21 H 3.361810 4.424852 3.001918 3.125121 3.378747 22 O 2.387293 2.248913 1.719894 3.707502 3.795333 23 O 3.782096 4.413869 3.289569 3.134267 2.399140 6 7 8 9 10 6 H 0.000000 7 C 2.927454 0.000000 8 H 3.767114 1.087853 0.000000 9 C 3.255566 1.343349 2.117645 0.000000 10 H 4.225068 2.116764 2.456037 1.087740 0.000000 11 C 2.988939 2.443645 3.441213 1.467277 2.204876 12 H 3.942869 3.398151 4.305472 2.204876 2.514034 13 C 2.135289 2.853267 3.939454 2.443645 3.398151 14 H 2.741225 3.939454 5.026359 3.441213 4.305472 15 C 3.791552 2.764221 3.175923 3.650720 4.531784 16 C 3.784140 2.204403 2.843001 2.593310 3.398632 17 C 3.665819 3.015686 3.900698 2.983530 3.862796 18 C 3.589729 3.849907 4.709482 4.125421 5.123757 19 O 3.679980 3.704784 4.331113 4.410139 5.410805 20 H 4.322870 1.982865 2.349101 2.245398 2.757747 21 H 4.109994 3.543631 4.477265 3.078023 3.803949 22 O 4.399812 3.124102 3.140258 4.258105 5.021730 23 O 4.049051 4.898956 5.817609 5.044677 6.045719 11 12 13 14 15 11 C 0.000000 12 H 1.087740 0.000000 13 C 1.343349 2.116764 0.000000 14 H 2.117645 2.456037 1.087853 0.000000 15 C 3.952056 4.863702 3.638275 4.401254 0.000000 16 C 2.821468 3.588827 2.896932 3.705991 1.491112 17 C 2.495788 3.096211 2.245981 2.736389 2.290679 18 C 3.561745 4.251595 2.750497 2.964079 2.263934 19 O 4.272547 5.142522 3.545024 4.015068 1.393696 20 H 2.912134 3.563326 3.425019 4.324585 2.260387 21 H 2.225667 2.447474 2.216386 2.445336 3.356782 22 O 4.856546 5.807520 4.636775 5.475685 1.197916 23 O 4.214667 4.759669 3.200519 2.996664 3.406204 16 17 18 19 20 16 C 0.000000 17 C 1.335636 0.000000 18 C 2.290681 1.491118 0.000000 19 O 2.327903 2.327895 1.393665 0.000000 20 H 1.082240 2.191941 3.356785 3.350382 0.000000 21 H 2.191940 1.082239 2.260395 3.350371 2.720322 22 O 2.438039 3.455757 3.406188 2.275956 2.832498 23 O 3.455756 2.438029 1.197921 2.275946 4.498861 21 22 23 21 H 0.000000 22 O 4.498863 0.000000 23 O 2.832480 4.490928 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 0.305672 0.830008 0.845714 2 1 0 -0.016368 1.518033 1.636238 3 1 0 -0.480300 0.868028 0.071811 4 6 0 0.408739 -0.601048 1.404998 5 1 0 -0.593452 -0.994961 1.611059 6 1 0 0.932292 -0.580785 2.376391 7 6 0 1.607025 1.290023 0.228182 8 1 0 1.818585 2.356439 0.190449 9 6 0 2.444133 0.402456 -0.334012 10 1 0 3.356959 0.733072 -0.824541 11 6 0 2.133933 -1.031614 -0.322973 12 1 0 2.717124 -1.694495 -0.958311 13 6 0 1.167079 -1.518521 0.472452 14 1 0 0.959365 -2.585791 0.507292 15 6 0 -1.112952 1.220597 -0.259489 16 6 0 -0.029613 0.611888 -1.083665 17 6 0 -0.215065 -0.710672 -1.102822 18 6 0 -1.427666 -1.021113 -0.292479 19 8 0 -1.929042 0.185304 0.192787 20 1 0 0.740385 1.209912 -1.553466 21 1 0 0.362656 -1.483774 -1.592509 22 8 0 -1.316505 2.369720 0.010852 23 8 0 -1.940074 -2.077238 -0.053621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3082282 1.0616594 0.7345041 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 866.6959223060 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.062008115 A.U. after 17 cycles Convg = 0.4750D-08 -V/T = 1.9979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52126 -20.46014 -20.38402 -11.35098 -11.34803 Alpha occ. eigenvalues -- -11.27564 -11.24778 -11.23810 -11.23082 -11.23003 Alpha occ. eigenvalues -- -11.22949 -11.20560 -11.20509 -1.55510 -1.43553 Alpha occ. eigenvalues -- -1.36966 -1.29487 -1.17302 -1.10226 -1.07997 Alpha occ. eigenvalues -- -1.02372 -0.89534 -0.88086 -0.84473 -0.84139 Alpha occ. eigenvalues -- -0.76675 -0.75209 -0.70667 -0.69451 -0.67033 Alpha occ. eigenvalues -- -0.65439 -0.64295 -0.63380 -0.62936 -0.61318 Alpha occ. eigenvalues -- -0.59057 -0.58404 -0.57486 -0.54007 -0.51736 Alpha occ. eigenvalues -- -0.50011 -0.46450 -0.45470 -0.42166 -0.39728 Alpha occ. eigenvalues -- -0.37867 -0.29932 Alpha virt. eigenvalues -- 0.05138 0.09954 0.14512 0.22414 0.23110 Alpha virt. eigenvalues -- 0.24693 0.27072 0.27773 0.29719 0.30170 Alpha virt. eigenvalues -- 0.32087 0.33192 0.33864 0.34458 0.35260 Alpha virt. eigenvalues -- 0.37376 0.39557 0.41851 0.42518 0.46244 Alpha virt. eigenvalues -- 0.49339 0.56171 0.57725 0.60802 0.62636 Alpha virt. eigenvalues -- 0.67591 0.70418 0.70829 0.83466 0.85470 Alpha virt. eigenvalues -- 0.87931 0.91798 0.93256 0.94511 0.96849 Alpha virt. eigenvalues -- 0.98162 0.98921 1.00778 1.02908 1.05225 Alpha virt. eigenvalues -- 1.06761 1.07927 1.10668 1.11562 1.13202 Alpha virt. eigenvalues -- 1.15243 1.16102 1.17748 1.20351 1.24401 Alpha virt. eigenvalues -- 1.25480 1.26312 1.27742 1.28548 1.30520 Alpha virt. eigenvalues -- 1.31331 1.34646 1.36168 1.37893 1.38509 Alpha virt. eigenvalues -- 1.42939 1.46761 1.53648 1.54672 1.62571 Alpha virt. eigenvalues -- 1.63543 1.70387 1.72534 1.82466 1.86737 Alpha virt. eigenvalues -- 1.91452 1.94269 1.96026 1.98038 2.02769 Alpha virt. eigenvalues -- 2.04848 2.07866 2.12211 2.15812 2.19620 Alpha virt. eigenvalues -- 2.23224 2.41879 2.45950 2.51756 2.57215 Alpha virt. eigenvalues -- 2.91415 3.05440 3.76612 3.84786 4.04868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.649596 0.392765 -0.780095 0.243611 -0.038864 -0.029719 2 H 0.392765 0.403359 -0.172127 -0.010501 -0.001549 -0.001889 3 H -0.780095 -0.172127 7.642380 -0.307617 -0.011197 0.009515 4 C 0.243611 -0.010501 -0.307617 5.695964 0.383310 0.375037 5 H -0.038864 -0.001549 -0.011197 0.383310 0.407507 -0.015712 6 H -0.029719 -0.001889 0.009515 0.375037 -0.015712 0.408539 7 C 0.300214 -0.026301 -0.268002 -0.072473 0.003791 0.002472 8 H -0.032592 -0.001795 0.004181 0.001487 -0.000005 0.000000 9 C -0.099503 0.002422 -0.000751 0.007152 -0.000624 0.000560 10 H 0.001918 -0.000015 -0.000066 0.000140 -0.000001 -0.000001 11 C 0.011528 -0.000614 0.004690 -0.104615 0.003837 -0.000569 12 H 0.000017 0.000001 -0.000058 0.001855 -0.000017 -0.000030 13 C -0.092435 0.001435 0.030018 0.240253 -0.042940 -0.039640 14 H 0.001909 -0.000009 0.000081 -0.027784 -0.001544 0.000301 15 C 0.241150 0.039022 -3.944376 0.103581 0.003605 -0.001389 16 C -0.306535 0.035066 -1.415047 0.040154 0.001379 0.000232 17 C -0.055511 0.001296 0.159174 -0.039647 -0.009523 0.001822 18 C 0.024493 0.000698 -0.098004 -0.057981 0.003660 0.000133 19 O -0.045832 0.001377 0.006097 -0.001461 -0.000437 0.000097 20 H -0.011023 0.000018 0.002301 0.001304 -0.000022 -0.000004 21 H 0.000837 0.000002 -0.003077 0.001545 0.000008 -0.000032 22 O -0.004927 0.019294 -0.259251 0.002692 0.000037 -0.000012 23 O 0.001114 -0.000004 -0.006389 -0.008365 0.005063 -0.000002 7 8 9 10 11 12 1 C 0.300214 -0.032592 -0.099503 0.001918 0.011528 0.000017 2 H -0.026301 -0.001795 0.002422 -0.000015 -0.000614 0.000001 3 H -0.268002 0.004181 -0.000751 -0.000066 0.004690 -0.000058 4 C -0.072473 0.001487 0.007152 0.000140 -0.104615 0.001855 5 H 0.003791 -0.000005 -0.000624 -0.000001 0.003837 -0.000017 6 H 0.002472 0.000000 0.000560 -0.000001 -0.000569 -0.000030 7 C 5.601293 0.398040 0.481690 -0.034853 -0.101397 0.001821 8 H 0.398040 0.374971 -0.033858 -0.001389 0.002277 -0.000026 9 C 0.481690 -0.033858 5.273573 0.397588 0.370872 -0.028444 10 H -0.034853 -0.001389 0.397588 0.397522 -0.026335 -0.000747 11 C -0.101397 0.002277 0.370872 -0.026335 5.382285 0.401584 12 H 0.001821 -0.000026 -0.028444 -0.000747 0.401584 0.411624 13 C -0.003226 -0.000261 -0.102062 0.001610 0.502055 -0.036053 14 H -0.000256 0.000001 0.002280 -0.000024 -0.034967 -0.001536 15 C 0.066630 0.000917 0.002914 -0.000015 0.002120 0.000009 16 C -0.029409 -0.003437 -0.052943 -0.000079 -0.041108 0.000297 17 C -0.022652 0.000285 -0.005655 0.000131 -0.093911 0.000223 18 C 0.001700 -0.000027 0.000073 0.000001 0.000343 -0.000029 19 O 0.003250 0.000007 -0.000055 0.000000 -0.000072 0.000000 20 H -0.028167 0.000841 -0.019009 -0.000022 0.000564 0.000012 21 H 0.000878 0.000001 0.000085 -0.000023 -0.020963 0.000530 22 O 0.003946 0.001081 0.000007 0.000000 -0.000003 0.000000 23 O -0.000004 0.000000 0.000001 0.000000 0.000069 0.000000 13 14 15 16 17 18 1 C -0.092435 0.001909 0.241150 -0.306535 -0.055511 0.024493 2 H 0.001435 -0.000009 0.039022 0.035066 0.001296 0.000698 3 H 0.030018 0.000081 -3.944376 -1.415047 0.159174 -0.098004 4 C 0.240253 -0.027784 0.103581 0.040154 -0.039647 -0.057981 5 H -0.042940 -0.001544 0.003605 0.001379 -0.009523 0.003660 6 H -0.039640 0.000301 -0.001389 0.000232 0.001822 0.000133 7 C -0.003226 -0.000256 0.066630 -0.029409 -0.022652 0.001700 8 H -0.000261 0.000001 0.000917 -0.003437 0.000285 -0.000027 9 C -0.102062 0.002280 0.002914 -0.052943 -0.005655 0.000073 10 H 0.001610 -0.000024 -0.000015 -0.000079 0.000131 0.000001 11 C 0.502055 -0.034967 0.002120 -0.041108 -0.093911 0.000343 12 H -0.036053 -0.001536 0.000009 0.000297 0.000223 -0.000029 13 C 5.502873 0.396717 -0.002911 -0.032625 -0.089149 -0.002932 14 H 0.396717 0.381072 -0.000048 0.000441 -0.003616 0.001133 15 C -0.002911 -0.000048 7.609092 0.562454 -0.102473 -0.033952 16 C -0.032625 0.000441 0.562454 7.595319 -0.083802 -0.050438 17 C -0.089149 -0.003616 -0.102473 -0.083802 6.332015 0.136606 18 C -0.002932 0.001133 -0.033952 -0.050438 0.136606 4.498543 19 O -0.001005 0.000030 0.118236 -0.089380 -0.096466 0.166857 20 H 0.000672 0.000000 -0.016144 0.404031 -0.018899 0.001788 21 H -0.023355 -0.000013 0.003575 -0.026997 0.415851 -0.019692 22 O -0.000048 0.000000 0.744319 -0.061423 0.004963 -0.000749 23 O 0.000715 0.001411 0.001516 0.005994 -0.085468 0.563800 19 20 21 22 23 1 C -0.045832 -0.011023 0.000837 -0.004927 0.001114 2 H 0.001377 0.000018 0.000002 0.019294 -0.000004 3 H 0.006097 0.002301 -0.003077 -0.259251 -0.006389 4 C -0.001461 0.001304 0.001545 0.002692 -0.008365 5 H -0.000437 -0.000022 0.000008 0.000037 0.005063 6 H 0.000097 -0.000004 -0.000032 -0.000012 -0.000002 7 C 0.003250 -0.028167 0.000878 0.003946 -0.000004 8 H 0.000007 0.000841 0.000001 0.001081 0.000000 9 C -0.000055 -0.019009 0.000085 0.000007 0.000001 10 H 0.000000 -0.000022 -0.000023 0.000000 0.000000 11 C -0.000072 0.000564 -0.020963 -0.000003 0.000069 12 H 0.000000 0.000012 0.000530 0.000000 0.000000 13 C -0.001005 0.000672 -0.023355 -0.000048 0.000715 14 H 0.000030 0.000000 -0.000013 0.000000 0.001411 15 C 0.118236 -0.016144 0.003575 0.744319 0.001516 16 C -0.089380 0.404031 -0.026997 -0.061423 0.005994 17 C -0.096466 -0.018899 0.415851 0.004963 -0.085468 18 C 0.166857 0.001788 -0.019692 -0.000749 0.563800 19 O 8.703121 0.000645 0.001019 -0.040263 -0.044295 20 H 0.000645 0.323961 -0.000100 -0.002024 0.000000 21 H 0.001019 -0.000100 0.366944 0.000001 -0.001789 22 O -0.040263 -0.002024 0.000001 8.265921 -0.000002 23 O -0.044295 0.000000 -0.001789 -0.000002 8.177178 Mulliken atomic charges: 1 1 C -0.372115 2 H 0.318049 3 H 0.407618 4 C -0.467643 5 H 0.310238 6 H 0.290292 7 C -0.278983 8 H 0.289301 9 C -0.196312 10 H 0.264657 11 C -0.257669 12 H 0.248967 13 C -0.207705 14 H 0.284422 15 C 0.602168 16 C -0.452142 17 C -0.345594 18 C 0.863978 19 O -0.681469 20 H 0.359278 21 H 0.304765 22 O -0.673559 23 O -0.610543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054066 4 C 0.132888 7 C 0.010318 9 C 0.068345 11 C -0.008703 13 C 0.076718 15 C 1.009786 16 C -0.092865 17 C -0.040829 18 C 0.863978 19 O -0.681469 22 O -0.673559 23 O -0.610543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1685.7595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6883 Y= -1.4243 Z= -0.1989 Tot= 7.8216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0620 YY= -87.5749 ZZ= -72.1201 XY= 2.3747 XZ= -2.5534 YZ= -0.3976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1430 YY= -5.6559 ZZ= 9.7989 XY= 2.3747 XZ= -2.5534 YZ= -0.3976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1599 YYY= -18.3922 ZZZ= 12.4105 XYY= 38.3332 XXY= 7.3722 XXZ= -16.8680 XZZ= -3.4420 YZZ= 0.1288 YYZ= -0.6794 XYZ= 0.9037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.4686 YYYY= -875.6737 ZZZZ= -313.6774 XXXY= 6.4666 XXXZ= -37.1297 YYYX= 18.2468 YYYZ= 3.8178 ZZZX= -8.3938 ZZZY= -0.4277 XXYY= -352.0998 XXZZ= -220.8563 YYZZ= -173.2723 XXYZ= 0.9663 YYXZ= -9.4088 ZZXY= -0.7855 N-N= 8.666959223060D+02 E-N=-3.150043633551D+03 KE= 6.063489574806D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.198615811 -0.001473248 0.029118994 2 1 0.010268839 0.004411915 -0.004434759 3 1 -0.565924299 0.153235090 -0.186167605 4 6 -0.004598210 0.003275947 0.007411044 5 1 -0.016099429 -0.007866921 -0.008761450 6 1 0.009655004 -0.006377654 -0.002620085 7 6 -0.019793466 -0.009163973 -0.020122939 8 1 0.002147394 0.012186340 0.004068726 9 6 -0.027092238 0.012127422 0.001931304 10 1 0.000628886 0.004946846 0.010474578 11 6 -0.042472919 -0.003401007 -0.015660744 12 1 -0.001794816 -0.005464025 0.009626410 13 6 -0.022378271 -0.005456143 -0.017747879 14 1 0.001051409 -0.011304162 0.001986276 15 6 0.449740052 -0.163961546 0.229265614 16 6 0.202312849 0.024055840 -0.121420472 17 6 0.049375896 0.016047766 -0.003099270 18 6 0.044379399 0.014933130 -0.006401291 19 8 0.036955849 0.044008336 0.010782213 20 1 0.034642609 0.017809698 0.021632929 21 1 0.018747671 -0.013204305 0.024224516 22 8 0.042488561 -0.077105979 0.035956182 23 8 -0.003624962 -0.002259366 -0.000042291 ------------------------------------------------------------------- Cartesian Forces: Max 0.565924299 RMS 0.106539368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.416392543 RMS 0.043810330 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01020 0.01072 0.01398 0.02000 0.02035 Eigenvalues --- 0.02280 0.02353 0.02454 0.02535 0.02567 Eigenvalues --- 0.03193 0.03261 0.03356 0.03574 0.04147 Eigenvalues --- 0.04417 0.04441 0.04890 0.05236 0.05957 Eigenvalues --- 0.06212 0.07155 0.07858 0.08036 0.08272 Eigenvalues --- 0.09041 0.09330 0.10891 0.13505 0.14145 Eigenvalues --- 0.15021 0.15994 0.15997 0.16512 0.18778 Eigenvalues --- 0.19804 0.21614 0.24304 0.25000 0.25258 Eigenvalues --- 0.27058 0.28469 0.31360 0.31806 0.33278 Eigenvalues --- 0.34087 0.34087 0.35062 0.35062 0.35075 Eigenvalues --- 0.35075 0.35725 0.35725 0.39404 0.44683 Eigenvalues --- 0.48636 0.49779 0.54470 0.73437 1.05875 Eigenvalues --- 1.058771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.42442510D-01 EMin= 1.02018126D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03766651 RMS(Int)= 0.00157397 Iteration 2 RMS(Cart)= 0.00154914 RMS(Int)= 0.00072489 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00072487 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072487 Iteration 1 RMS(Cart)= 0.00004203 RMS(Int)= 0.00001818 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00002113 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002165 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07183 -0.00951 0.00000 -0.00802 -0.00802 2.06381 R2 2.08566 0.04537 0.00000 0.03509 0.03441 2.12008 R3 2.91002 -0.03358 0.00000 -0.03149 -0.03099 2.87903 R4 2.85748 -0.01839 0.00000 -0.02716 -0.02697 2.83050 R5 1.50505 0.41639 0.00000 0.21712 0.21977 1.72482 R6 2.39321 0.10331 0.00000 0.08592 0.08836 2.48157 R7 2.07183 -0.01680 0.00000 -0.01415 -0.01415 2.05767 R8 2.08566 -0.00962 0.00000 -0.00820 -0.00820 2.07746 R9 2.85748 -0.00160 0.00000 0.00711 0.00796 2.86544 R10 2.05575 -0.01226 0.00000 -0.01018 -0.01018 2.04556 R11 2.53856 -0.01073 0.00000 -0.00829 -0.00847 2.53009 R12 4.16572 0.13523 0.00000 0.00000 0.00000 4.16572 R13 2.05553 -0.01156 0.00000 -0.00960 -0.00960 2.04593 R14 2.77275 -0.02617 0.00000 -0.02730 -0.02768 2.74507 R15 2.05553 -0.01120 0.00000 -0.00930 -0.00930 2.04623 R16 2.53856 -0.00871 0.00000 -0.00839 -0.00858 2.52998 R17 2.05575 -0.01127 0.00000 -0.00936 -0.00936 2.04638 R18 4.24429 0.11080 0.00000 0.00000 0.00000 4.24429 R19 2.81779 0.13837 0.00000 0.06890 0.06514 2.88294 R20 2.63370 0.04317 0.00000 0.03274 0.03251 2.66622 R21 2.26373 0.08391 0.00000 0.03447 0.03447 2.29821 R22 2.52399 0.01551 0.00000 0.01713 0.01764 2.54163 R23 2.04514 -0.02935 0.00000 -0.02415 -0.02415 2.02099 R24 2.81780 0.01327 0.00000 0.00274 0.00216 2.81997 R25 2.04514 -0.02725 0.00000 -0.02242 -0.02242 2.02272 R26 2.63365 0.01850 0.00000 0.00495 0.00370 2.63734 R27 2.26374 -0.00232 0.00000 -0.00095 -0.00095 2.26279 A1 1.84917 0.01442 0.00000 0.01574 0.01534 1.86451 A2 1.91875 -0.00228 0.00000 0.00684 0.00698 1.92573 A3 1.93515 0.00939 0.00000 0.01475 0.01443 1.94958 A4 1.91171 -0.00425 0.00000 -0.00182 -0.00177 1.90993 A5 1.89234 -0.03207 0.00000 -0.05150 -0.05121 1.84114 A6 1.95351 0.01412 0.00000 0.01490 0.01436 1.96787 A7 2.63133 0.08180 0.00000 0.07041 0.06735 2.69868 A8 1.95991 0.07222 0.00000 0.03863 0.03702 1.99693 A9 1.91875 0.00811 0.00000 0.00609 0.00608 1.92482 A10 1.91171 -0.00404 0.00000 -0.00120 -0.00106 1.91064 A11 1.95351 -0.01083 0.00000 -0.01391 -0.01403 1.93947 A12 1.84917 -0.00330 0.00000 -0.00388 -0.00392 1.84525 A13 1.93515 0.00247 0.00000 0.00539 0.00561 1.94076 A14 1.89234 0.00792 0.00000 0.00806 0.00788 1.90023 A15 2.07118 -0.00282 0.00000 -0.00997 -0.01014 2.06104 A16 2.10158 0.00336 0.00000 0.01442 0.01415 2.11572 A17 1.05927 0.04232 0.00000 0.05581 0.05657 1.11584 A18 2.10830 0.00104 0.00000 -0.00209 -0.00229 2.10600 A19 2.01010 -0.02124 0.00000 -0.01748 -0.01722 1.99287 A20 1.58114 0.00087 0.00000 -0.00129 -0.00209 1.57905 A21 2.10697 -0.00038 0.00000 0.00135 0.00134 2.10831 A22 2.10699 -0.00034 0.00000 -0.00400 -0.00399 2.10301 A23 2.06903 0.00073 0.00000 0.00256 0.00255 2.07158 A24 2.06903 0.00175 0.00000 0.00313 0.00318 2.07221 A25 2.10699 -0.00396 0.00000 -0.00653 -0.00669 2.10031 A26 2.10697 0.00229 0.00000 0.00362 0.00367 2.11064 A27 2.10158 0.00707 0.00000 0.01112 0.01061 2.11218 A28 2.07118 -0.00467 0.00000 -0.00655 -0.00626 2.06492 A29 1.47634 0.03476 0.00000 0.04149 0.04218 1.51853 A30 2.10830 -0.00372 0.00000 -0.00637 -0.00653 2.10176 A31 1.46786 0.00579 0.00000 0.00126 0.00061 1.46847 A32 1.83158 -0.02072 0.00000 -0.01524 -0.01543 1.81616 A33 1.57210 0.01503 0.00000 0.01975 0.02011 1.59221 A34 2.05528 -0.00682 0.00000 -0.00442 -0.00202 2.05327 A35 1.87711 -0.03797 0.00000 -0.02064 -0.01918 1.85794 A36 2.26502 0.01885 0.00000 0.00802 0.00663 2.27164 A37 2.14105 0.01911 0.00000 0.01256 0.01146 2.15251 A38 1.22285 -0.07084 0.00000 -0.03899 -0.03888 1.18397 A39 1.73549 -0.01316 0.00000 -0.00711 -0.00645 1.72904 A40 2.13827 -0.03050 0.00000 -0.01351 -0.01396 2.12431 A41 1.65580 0.06464 0.00000 0.03552 0.03571 1.69151 A42 2.00010 -0.02613 0.00000 -0.01287 -0.01278 1.98732 A43 1.11532 0.01611 0.00000 0.01489 0.01488 1.13020 A44 1.88733 -0.00049 0.00000 -0.00582 -0.00653 1.88081 A45 2.13090 -0.00359 0.00000 0.00205 0.00215 2.13306 A46 2.26495 0.00410 0.00000 0.00378 0.00355 2.26849 A47 1.83450 -0.01069 0.00000 -0.00640 -0.00680 1.82770 A48 1.61521 0.03956 0.00000 0.03011 0.03006 1.64527 A49 1.29938 -0.00358 0.00000 0.00208 0.00241 1.30179 A50 1.88733 0.00330 0.00000 0.00835 0.00861 1.89594 A51 2.26494 -0.00041 0.00000 -0.00002 -0.00004 2.26491 A52 2.13091 -0.00290 0.00000 -0.00834 -0.00899 2.12192 A53 1.87713 0.02209 0.00000 0.00797 0.00731 1.88443 A54 2.26498 -0.01035 0.00000 -0.00331 -0.00305 2.26194 A55 2.14107 -0.01173 0.00000 -0.00466 -0.00440 2.13668 A56 1.89588 0.01309 0.00000 0.01014 0.00969 1.90557 D1 0.28249 -0.00328 0.00000 -0.00318 -0.00316 0.27933 D2 2.65190 -0.00862 0.00000 -0.01114 -0.01088 2.64102 D3 2.35129 -0.00012 0.00000 0.01276 0.01288 2.36417 D4 -1.56249 -0.00545 0.00000 0.00479 0.00517 -1.55732 D5 -1.79563 -0.00565 0.00000 -0.00259 -0.00188 -1.79751 D6 0.57378 -0.01099 0.00000 -0.01055 -0.00960 0.56418 D7 1.23068 -0.00647 0.00000 -0.00882 -0.00885 1.22183 D8 -0.79442 -0.00479 0.00000 -0.00693 -0.00697 -0.80140 D9 -2.89378 -0.00503 0.00000 -0.00726 -0.00715 -2.90093 D10 -0.79442 -0.02013 0.00000 -0.03069 -0.03046 -0.82488 D11 -2.81952 -0.01845 0.00000 -0.02880 -0.02858 -2.84810 D12 1.36430 -0.01869 0.00000 -0.02913 -0.02875 1.33554 D13 -2.89378 0.01392 0.00000 0.02563 0.02572 -2.86807 D14 1.36430 0.01559 0.00000 0.02752 0.02760 1.39190 D15 -0.73506 0.01536 0.00000 0.02719 0.02743 -0.70764 D16 -0.53796 0.01018 0.00000 0.01916 0.01937 -0.51859 D17 2.67329 -0.01556 0.00000 -0.01912 -0.01920 2.65409 D18 -2.36034 0.01710 0.00000 0.01267 0.01222 -2.34812 D19 1.48513 0.01400 0.00000 0.01616 0.01560 1.50073 D20 -1.58680 -0.01174 0.00000 -0.02212 -0.02297 -1.60977 D21 -0.33725 0.02092 0.00000 0.00967 0.00845 -0.32879 D22 -2.68743 -0.00387 0.00000 -0.01117 -0.01151 -2.69894 D23 0.52382 -0.02961 0.00000 -0.04945 -0.05008 0.47374 D24 1.77337 0.00305 0.00000 -0.01766 -0.01865 1.75472 D25 -1.91045 -0.03338 0.00000 -0.03605 -0.03581 -1.94625 D26 0.31735 -0.00320 0.00000 -0.00961 -0.00916 0.30818 D27 -0.38524 0.00791 0.00000 -0.00222 -0.00248 -0.38771 D28 1.58463 -0.01757 0.00000 -0.01468 -0.01458 1.57005 D29 -1.05156 0.04149 0.00000 0.00981 0.00887 -1.04269 D30 0.52382 0.01233 0.00000 0.01993 0.02008 0.54390 D31 -2.68743 -0.00933 0.00000 -0.00952 -0.00960 -2.69703 D32 -0.87078 -0.01437 0.00000 -0.00476 -0.00473 -0.87551 D33 2.67329 0.01686 0.00000 0.02176 0.02192 2.69521 D34 -0.53796 -0.00480 0.00000 -0.00769 -0.00775 -0.54571 D35 1.27869 -0.00984 0.00000 -0.00293 -0.00289 1.27581 D36 -1.58680 0.01890 0.00000 0.02480 0.02501 -1.56179 D37 1.48513 -0.00277 0.00000 -0.00465 -0.00467 1.48047 D38 -2.98140 -0.00781 0.00000 0.00011 0.00020 -2.98120 D39 3.08659 0.02811 0.00000 0.03838 0.03873 3.12532 D40 -0.03377 0.02795 0.00000 0.04322 0.04337 0.00960 D41 0.01615 0.00197 0.00000 -0.00042 -0.00054 0.01561 D42 -3.10421 0.00181 0.00000 0.00442 0.00410 -3.10011 D43 2.11207 -0.02292 0.00000 -0.02335 -0.02368 2.08839 D44 -1.00829 -0.02308 0.00000 -0.01851 -0.01904 -1.02734 D45 0.29530 -0.01360 0.00000 -0.00468 -0.00415 0.29115 D46 0.66213 0.05059 0.00000 0.02512 0.02348 0.68561 D47 -1.30126 0.02421 0.00000 0.01650 0.01577 -1.28549 D48 2.81769 0.00861 0.00000 0.00528 0.00502 2.82270 D49 -1.62678 -0.03177 0.00000 -0.01676 -0.01568 -1.64245 D50 -1.25995 0.03241 0.00000 0.01303 0.01195 -1.24800 D51 3.05984 0.00603 0.00000 0.00442 0.00424 3.06409 D52 0.89561 -0.00957 0.00000 -0.00680 -0.00651 0.88910 D53 2.47838 -0.02628 0.00000 -0.00767 -0.00622 2.47216 D54 2.84521 0.03791 0.00000 0.02212 0.02140 2.86661 D55 0.88181 0.01152 0.00000 0.01351 0.01369 0.89551 D56 -1.28242 -0.00407 0.00000 0.00229 0.00294 -1.27948 D57 2.92227 0.00129 0.00000 -0.00423 -0.00404 2.91823 D58 -0.24010 0.00500 0.00000 0.00825 0.00832 -0.23178 D59 -0.19855 0.00114 0.00000 0.00052 0.00052 -0.19803 D60 2.92227 0.00485 0.00000 0.01300 0.01288 2.93515 D61 -0.03377 -0.02502 0.00000 -0.04017 -0.04030 -0.07407 D62 -3.10421 -0.00286 0.00000 -0.01010 -0.01003 -3.11424 D63 1.36561 0.01801 0.00000 0.00718 0.00777 1.37338 D64 3.08659 -0.02124 0.00000 -0.02743 -0.02767 3.05892 D65 0.01615 0.00092 0.00000 0.00264 0.00259 0.01874 D66 -1.79721 0.02180 0.00000 0.01992 0.02040 -1.77682 D67 1.00477 0.00013 0.00000 -0.00012 -0.00049 1.00428 D68 -0.90736 -0.01375 0.00000 -0.01704 -0.01759 -0.92495 D69 -3.04817 0.00078 0.00000 0.00104 0.00074 -3.04743 D70 -1.11401 0.00014 0.00000 -0.00382 -0.00418 -1.11819 D71 -3.02613 -0.01374 0.00000 -0.02074 -0.02129 -3.04742 D72 1.11624 0.00079 0.00000 -0.00267 -0.00295 1.11329 D73 3.06881 0.00331 0.00000 0.00301 0.00290 3.07171 D74 1.15669 -0.01057 0.00000 -0.01390 -0.01421 1.14249 D75 -0.98412 0.00396 0.00000 0.00417 0.00413 -0.97999 D76 -2.05775 0.02894 0.00000 -0.00161 -0.00136 -2.05910 D77 -0.00049 0.02729 0.00000 -0.00240 -0.00214 -0.00263 D78 3.14131 -0.03425 0.00000 -0.04265 -0.04204 3.09927 D79 1.08499 0.04308 0.00000 0.04807 0.04735 1.13234 D80 -3.14094 0.04143 0.00000 0.04728 0.04657 -3.09438 D81 0.00086 -0.02011 0.00000 0.00703 0.00667 0.00753 D82 -0.98418 -0.01004 0.00000 -0.02012 -0.01644 -1.00062 D83 0.00032 -0.00830 0.00000 0.01021 0.00953 0.00986 D84 3.14087 -0.02121 0.00000 -0.03515 -0.03502 3.10585 D85 -1.14783 0.07477 0.00000 0.04022 0.03962 -1.10821 D86 0.56022 0.11538 0.00000 0.07362 0.07294 0.63316 D87 -2.58163 0.08811 0.00000 0.04264 0.04194 -2.53969 D88 0.11401 -0.00953 0.00000 -0.00608 -0.00595 0.10806 D89 1.82206 0.03108 0.00000 0.02732 0.02736 1.84943 D90 -1.31978 0.00381 0.00000 -0.00366 -0.00363 -1.32342 D91 -1.70760 -0.07430 0.00000 -0.03926 -0.03891 -1.74652 D92 0.00045 -0.03370 0.00000 -0.00586 -0.00560 -0.00515 D93 -3.14140 -0.06096 0.00000 -0.03684 -0.03660 3.10519 D94 1.43376 -0.00647 0.00000 0.00510 0.00514 1.43890 D95 -3.14137 0.03413 0.00000 0.03850 0.03845 -3.10292 D96 -0.00003 0.00687 0.00000 0.00752 0.00746 0.00742 D97 1.86384 0.03245 0.00000 0.01736 0.01681 1.88065 D98 -1.27729 0.00113 0.00000 -0.00149 -0.00140 -1.27869 D99 -0.00026 0.02926 0.00000 0.01224 0.01166 0.01140 D100 -3.14139 -0.00206 0.00000 -0.00661 -0.00655 3.13525 D101 3.14156 0.05400 0.00000 0.04034 0.03963 -3.10200 D102 0.00043 0.02267 0.00000 0.02149 0.02142 0.02185 D103 -0.00006 -0.01152 0.00000 -0.01366 -0.01297 -0.01303 D104 3.14111 0.01708 0.00000 0.00355 0.00365 -3.13843 Item Value Threshold Converged? Maximum Force 0.404321 0.000450 NO RMS Force 0.041648 0.000300 NO Maximum Displacement 0.243092 0.001800 NO RMS Displacement 0.038804 0.001200 NO Predicted change in Energy=-1.632189D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326249 -1.260490 0.001758 2 1 0 -1.749228 -1.838277 0.826370 3 1 0 -0.218059 -1.216376 0.170935 4 6 0 -1.895184 0.152806 -0.001034 5 1 0 -1.512776 0.715357 0.849230 6 1 0 -2.985052 0.109381 0.136304 7 6 0 -1.502922 -1.958625 -1.311601 8 1 0 -1.532092 -3.040696 -1.313740 9 6 0 -1.586546 -1.271011 -2.457357 10 1 0 -1.699189 -1.783419 -3.404405 11 6 0 -1.495408 0.178753 -2.455305 12 1 0 -1.355434 0.692789 -3.397997 13 6 0 -1.593218 0.860858 -1.307448 14 1 0 -1.550804 1.942927 -1.307281 15 6 0 0.569056 -1.477924 0.551885 16 6 0 0.494803 -1.109861 -0.926771 17 6 0 0.543244 0.231088 -1.018748 18 6 0 0.641732 0.800045 0.357272 19 8 0 0.664332 -0.262434 1.261919 20 1 0 0.454576 -1.850404 -1.697308 21 1 0 0.546264 0.858259 -1.886131 22 8 0 0.601395 -2.569167 1.087782 23 8 0 0.712484 1.942949 0.707371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092123 0.000000 3 H 1.121897 1.777874 0.000000 4 C 1.523516 2.161091 2.171861 0.000000 5 H 2.158002 2.564659 2.422389 1.088875 0.000000 6 H 2.155522 2.407659 3.068400 1.099346 1.744439 7 C 1.497838 2.155475 2.097551 2.515870 3.437946 8 H 2.223070 2.464352 2.694269 3.471813 4.334368 9 C 2.472876 3.336334 2.963724 2.855877 3.858059 10 H 3.466192 4.231427 3.911309 3.920500 4.936805 11 C 2.852577 3.860340 3.236532 2.486752 3.347864 12 H 3.921031 4.940308 4.204260 3.481705 4.250200 13 C 2.507072 3.444249 2.896822 1.516324 2.163077 14 H 3.467836 4.346187 3.733969 2.242635 2.481716 15 C 1.985472 2.362126 0.912733 3.006240 3.038573 16 C 2.049655 2.939348 1.313193 2.857158 3.242835 17 C 2.600239 3.597521 2.022394 2.643445 2.819766 18 C 2.871436 3.591307 2.199981 2.642582 2.211583 19 O 2.558620 2.915177 1.696722 2.884197 2.422021 20 H 2.531040 3.350500 2.084409 3.523005 4.115636 21 H 3.399931 4.460746 3.019904 3.164162 3.426699 22 O 2.570583 2.475473 1.828157 3.850658 3.913403 23 O 3.862169 4.513520 3.336916 3.241355 2.545366 6 7 8 9 10 6 H 0.000000 7 C 2.927421 0.000000 8 H 3.759881 1.082465 0.000000 9 C 3.253979 1.338867 2.107750 0.000000 10 H 4.215775 2.109276 2.445311 1.082659 0.000000 11 C 2.990031 2.424150 3.416045 1.452627 2.189164 12 H 3.935391 3.377099 4.279514 2.189686 2.499962 13 C 2.141575 2.820932 3.902037 2.422230 3.376486 14 H 2.739142 3.901849 4.983662 3.413700 4.278505 15 C 3.914580 2.827852 3.215219 3.707421 4.570612 16 C 3.837457 2.204404 2.825981 2.588567 3.377270 17 C 3.714544 3.011212 3.885692 2.976895 3.844229 18 C 3.698569 3.872330 4.719013 4.144470 5.128783 19 O 3.837090 3.767899 4.379160 4.462813 5.447404 20 H 4.362789 1.998068 2.347502 2.253786 2.749067 21 H 4.137784 3.530451 4.455226 3.067404 3.784927 22 O 4.576301 3.249300 3.246755 4.363520 5.107821 23 O 4.166517 4.920016 5.827498 5.062666 6.050512 11 12 13 14 15 11 C 0.000000 12 H 1.082818 0.000000 13 C 1.338808 2.110730 0.000000 14 H 2.105549 2.443790 1.082900 0.000000 15 C 4.006218 4.900737 3.688150 4.433118 0.000000 16 C 2.820972 3.574896 2.896288 3.694430 1.525584 17 C 2.494501 3.078793 2.245980 2.720052 2.321266 18 C 3.586636 4.254670 2.787471 2.980626 2.287422 19 O 4.321675 5.167855 3.599995 4.046138 1.410901 20 H 2.914528 3.554758 3.419998 4.308483 2.282699 21 H 2.225783 2.435071 2.216362 2.430898 3.376714 22 O 4.949860 5.881475 4.724249 5.543220 1.216159 23 O 4.241426 4.763741 3.247565 3.030066 3.427408 16 17 18 19 20 16 C 0.000000 17 C 1.344972 0.000000 18 C 2.306100 1.492262 0.000000 19 O 2.353134 2.336594 1.395621 0.000000 20 H 1.069462 2.191098 3.358751 3.364918 0.000000 21 H 2.190096 1.070377 2.246189 3.343668 2.716784 22 O 2.489851 3.504608 3.447733 2.314152 2.880087 23 O 3.469504 2.436924 1.197416 2.274546 4.498725 21 22 23 21 H 0.000000 22 O 4.538111 0.000000 23 O 2.816103 4.529486 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 0.358781 0.835847 0.917737 2 1 0 0.057451 1.509409 1.722875 3 1 0 -0.464190 0.852247 0.155437 4 6 0 0.529140 -0.581750 1.449239 5 1 0 -0.439323 -1.006637 1.708466 6 1 0 1.103335 -0.555237 2.386341 7 6 0 1.576096 1.336692 0.203020 8 1 0 1.736773 2.406222 0.158064 9 6 0 2.425495 0.492797 -0.396085 10 1 0 3.295321 0.863332 -0.923586 11 6 0 2.178613 -0.938572 -0.377193 12 1 0 2.754927 -1.574886 -1.037088 13 6 0 1.261509 -1.455765 0.449753 14 1 0 1.094158 -2.525135 0.483103 15 6 0 -1.212507 1.190302 -0.243089 16 6 0 -0.069511 0.616240 -1.074605 17 6 0 -0.202967 -0.722038 -1.086926 18 6 0 -1.403560 -1.088826 -0.280149 19 8 0 -1.979641 0.090204 0.195011 20 1 0 0.648515 1.239661 -1.564027 21 1 0 0.385101 -1.464234 -1.585953 22 8 0 -1.505339 2.346392 -0.004873 23 8 0 -1.867346 -2.168385 -0.049368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866252 1.0242153 0.7175835 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 856.9179901199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.216578080 A.U. after 17 cycles Convg = 0.5125D-08 -V/T = 1.9990 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 -0.137202435 -0.004401957 0.038510775 2 1 0.007592419 0.001748905 -0.002232437 3 1 -0.362418097 0.064352577 -0.059935941 4 6 -0.001565396 0.004383477 0.001697243 5 1 -0.007887766 -0.003880352 -0.004341839 6 1 0.006396280 -0.003848036 -0.003408149 7 6 -0.024922363 -0.013255906 -0.022070640 8 1 0.001813231 0.007632183 0.002290821 9 6 -0.027982067 0.006545175 -0.000791003 10 1 0.001415561 0.002843368 0.007181876 11 6 -0.041660143 -0.000265927 -0.015264515 12 1 -0.001053409 -0.003296283 0.006847654 13 6 -0.025091895 0.000052874 -0.012399094 14 1 0.001223373 -0.007437485 0.002040026 15 6 0.253289415 -0.093914847 0.114771465 16 6 0.181651994 0.033078327 -0.084239689 17 6 0.046786409 -0.003318983 0.006242304 18 6 0.035719693 0.010587087 -0.007245117 19 8 0.018366964 0.018381317 -0.003493320 20 1 0.032558099 0.010870755 0.014659791 21 1 0.018707125 -0.008505027 0.016341117 22 8 0.028613681 -0.014131653 0.005079930 23 8 -0.004350671 -0.004219592 -0.000241259 ------------------------------------------------------------------- Cartesian Forces: Max 0.362418097 RMS 0.065898263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.243827170 RMS 0.027185666 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-01 DEPred=-1.63D-01 R= 9.47D-01 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1158D+00 Trust test= 9.47D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06482290 RMS(Int)= 0.01432519 Iteration 2 RMS(Cart)= 0.01593247 RMS(Int)= 0.00382951 Iteration 3 RMS(Cart)= 0.00016543 RMS(Int)= 0.00382431 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00382431 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00382431 Iteration 1 RMS(Cart)= 0.00020135 RMS(Int)= 0.00008149 Iteration 2 RMS(Cart)= 0.00004651 RMS(Int)= 0.00008887 Iteration 3 RMS(Cart)= 0.00001627 RMS(Int)= 0.00009406 Iteration 4 RMS(Cart)= 0.00000631 RMS(Int)= 0.00009625 Iteration 5 RMS(Cart)= 0.00000246 RMS(Int)= 0.00009712 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00009746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00555 -0.01603 0.00000 -0.01603 2.04778 R2 2.12008 0.02854 0.06883 0.00000 0.06551 2.18559 R3 2.87903 -0.01971 -0.06198 0.00000 -0.05940 2.81963 R4 2.83050 0.00229 -0.05394 0.00000 -0.05232 2.77819 R5 1.72482 0.24383 0.43953 0.00000 0.45185 2.17666 R6 2.48157 0.09131 0.17673 0.00000 0.18555 2.66713 R7 2.05767 -0.00817 -0.02831 0.00000 -0.02831 2.02937 R8 2.07746 -0.00661 -0.01640 0.00000 -0.01640 2.06106 R9 2.86544 0.00668 0.01592 0.00000 0.02010 2.88553 R10 2.04556 -0.00768 -0.02036 0.00000 -0.02036 2.02520 R11 2.53009 -0.00413 -0.01694 0.00000 -0.01774 2.51235 R12 4.16572 0.11602 0.00000 0.00000 0.00000 4.16572 R13 2.04593 -0.00778 -0.01920 0.00000 -0.01920 2.02673 R14 2.74507 -0.01428 -0.05537 0.00000 -0.05740 2.68766 R15 2.04623 -0.00766 -0.01860 0.00000 -0.01860 2.02762 R16 2.52998 -0.00276 -0.01716 0.00000 -0.01830 2.51168 R17 2.04638 -0.00738 -0.01872 0.00000 -0.01872 2.02766 R18 4.24429 0.09510 0.00000 0.00000 0.00000 4.24429 R19 2.88294 0.06655 0.13029 0.00000 0.11266 2.99560 R20 2.66622 0.01472 0.06503 0.00000 0.06377 2.72999 R21 2.29821 0.01568 0.06895 0.00000 0.06895 2.36715 R22 2.54163 0.00078 0.03529 0.00000 0.03750 2.57912 R23 2.02099 -0.01931 -0.04829 0.00000 -0.04829 1.97270 R24 2.81997 0.00129 0.00432 0.00000 0.00173 2.82169 R25 2.02272 -0.01817 -0.04483 0.00000 -0.04483 1.97789 R26 2.63734 0.00509 0.00739 0.00000 0.00169 2.63903 R27 2.26279 -0.00436 -0.00191 0.00000 -0.00191 2.26088 A1 1.86451 0.00744 0.03068 0.00000 0.02839 1.89290 A2 1.92573 0.00384 0.01397 0.00000 0.01452 1.94025 A3 1.94958 0.00669 0.02886 0.00000 0.02693 1.97651 A4 1.90993 -0.00302 -0.00355 0.00000 -0.00314 1.90679 A5 1.84114 -0.02017 -0.10241 0.00000 -0.10055 1.74059 A6 1.96787 0.00417 0.02873 0.00000 0.02547 1.99334 A7 2.69868 0.05479 0.13469 0.00000 0.11586 2.81454 A8 1.99693 0.04969 0.07404 0.00000 0.06473 2.06166 A9 1.92482 0.00310 0.01216 0.00000 0.01208 1.93691 A10 1.91064 -0.00169 -0.00213 0.00000 -0.00143 1.90922 A11 1.93947 -0.00452 -0.02806 0.00000 -0.02858 1.91089 A12 1.84525 -0.00094 -0.00784 0.00000 -0.00808 1.83717 A13 1.94076 0.00240 0.01123 0.00000 0.01228 1.95305 A14 1.90023 0.00178 0.01577 0.00000 0.01490 1.91513 A15 2.06104 -0.00509 -0.02028 0.00000 -0.02086 2.04017 A16 2.11572 0.00557 0.02830 0.00000 0.02619 2.14192 A17 1.11584 0.02767 0.11314 0.00000 0.11649 1.23233 A18 2.10600 0.00006 -0.00459 0.00000 -0.00588 2.10012 A19 1.99287 -0.01375 -0.03445 0.00000 -0.03284 1.96003 A20 1.57905 0.00370 -0.00419 0.00000 -0.00866 1.57039 A21 2.10831 -0.00031 0.00268 0.00000 0.00256 2.11087 A22 2.10301 -0.00109 -0.00797 0.00000 -0.00777 2.09524 A23 2.07158 0.00137 0.00510 0.00000 0.00500 2.07658 A24 2.07221 0.00175 0.00635 0.00000 0.00667 2.07888 A25 2.10031 -0.00268 -0.01337 0.00000 -0.01438 2.08593 A26 2.11064 0.00097 0.00734 0.00000 0.00763 2.11827 A27 2.11218 0.00464 0.02122 0.00000 0.01821 2.13039 A28 2.06492 -0.00392 -0.01251 0.00000 -0.01094 2.05398 A29 1.51853 0.02092 0.08436 0.00000 0.08745 1.60598 A30 2.10176 -0.00221 -0.01307 0.00000 -0.01397 2.08779 A31 1.46847 0.00926 0.00122 0.00000 -0.00214 1.46633 A32 1.81616 -0.01479 -0.03085 0.00000 -0.03174 1.78442 A33 1.59221 0.01064 0.04021 0.00000 0.04039 1.63260 A34 2.05327 -0.01228 -0.00403 0.00000 0.00987 2.06313 A35 1.85794 -0.01802 -0.03835 0.00000 -0.03124 1.82669 A36 2.27164 0.00771 0.01325 0.00000 0.00653 2.27818 A37 2.15251 0.00969 0.02292 0.00000 0.01685 2.16936 A38 1.18397 -0.05061 -0.07776 0.00000 -0.07592 1.10805 A39 1.72904 -0.00482 -0.01289 0.00000 -0.00953 1.71951 A40 2.12431 -0.02059 -0.02792 0.00000 -0.02931 2.09499 A41 1.69151 0.03145 0.07143 0.00000 0.07137 1.76288 A42 1.98732 -0.01669 -0.02557 0.00000 -0.02478 1.96253 A43 1.13020 0.01682 0.02976 0.00000 0.02957 1.15977 A44 1.88081 -0.00312 -0.01305 0.00000 -0.01619 1.86462 A45 2.13306 0.00012 0.00430 0.00000 0.00402 2.13708 A46 2.26849 0.00157 0.00710 0.00000 0.00573 2.27423 A47 1.82770 -0.00786 -0.01360 0.00000 -0.01588 1.81182 A48 1.64527 0.01885 0.06012 0.00000 0.05977 1.70504 A49 1.30179 0.00392 0.00481 0.00000 0.00673 1.30852 A50 1.89594 0.00519 0.01723 0.00000 0.01837 1.91432 A51 2.26491 -0.00146 -0.00008 0.00000 -0.00030 2.26461 A52 2.12192 -0.00421 -0.01799 0.00000 -0.02130 2.10062 A53 1.88443 0.00806 0.01461 0.00000 0.01167 1.89610 A54 2.26194 -0.00310 -0.00609 0.00000 -0.00495 2.25699 A55 2.13668 -0.00520 -0.00880 0.00000 -0.00767 2.12900 A56 1.90557 0.00777 0.01939 0.00000 0.01683 1.92240 D1 0.27933 -0.00162 -0.00632 0.00000 -0.00607 0.27326 D2 2.64102 -0.00298 -0.02176 0.00000 -0.02052 2.62050 D3 2.36417 0.00560 0.02577 0.00000 0.02648 2.39065 D4 -1.55732 0.00423 0.01033 0.00000 0.01203 -1.54529 D5 -1.79751 -0.00285 -0.00376 0.00000 0.00004 -1.79747 D6 0.56418 -0.00422 -0.01920 0.00000 -0.01441 0.54977 D7 1.22183 -0.00356 -0.01771 0.00000 -0.01791 1.20391 D8 -0.80140 -0.00321 -0.01395 0.00000 -0.01420 -0.81560 D9 -2.90093 -0.00145 -0.01429 0.00000 -0.01386 -2.91479 D10 -0.82488 -0.01307 -0.06092 0.00000 -0.05963 -0.88451 D11 -2.84810 -0.01272 -0.05716 0.00000 -0.05591 -2.90402 D12 1.33554 -0.01096 -0.05751 0.00000 -0.05557 1.27998 D13 -2.86807 0.01145 0.05144 0.00000 0.05169 -2.81637 D14 1.39190 0.01180 0.05520 0.00000 0.05540 1.44730 D15 -0.70764 0.01356 0.05485 0.00000 0.05575 -0.65189 D16 -0.51859 0.00815 0.03873 0.00000 0.03955 -0.47905 D17 2.65409 -0.01174 -0.03841 0.00000 -0.03890 2.61518 D18 -2.34812 0.01097 0.02444 0.00000 0.02223 -2.32589 D19 1.50073 0.00872 0.03120 0.00000 0.02800 1.52873 D20 -1.60977 -0.01118 -0.04595 0.00000 -0.05045 -1.66022 D21 -0.32879 0.01154 0.01690 0.00000 0.01068 -0.31812 D22 -2.69894 -0.00550 -0.02302 0.00000 -0.02481 -2.72375 D23 0.47374 -0.02540 -0.10016 0.00000 -0.10326 0.37048 D24 1.75472 -0.00268 -0.03731 0.00000 -0.04213 1.71259 D25 -1.94625 -0.01894 -0.07161 0.00000 -0.07074 -2.01700 D26 0.30818 -0.00535 -0.01833 0.00000 -0.01503 0.29315 D27 -0.38771 0.00306 -0.00495 0.00000 -0.00621 -0.39392 D28 1.57005 -0.01347 -0.02917 0.00000 -0.02846 1.54159 D29 -1.04269 0.01921 0.01774 0.00000 0.01229 -1.03041 D30 0.54390 0.01195 0.04016 0.00000 0.04089 0.58478 D31 -2.69703 -0.00534 -0.01919 0.00000 -0.01951 -2.71654 D32 -0.87551 -0.01116 -0.00946 0.00000 -0.00926 -0.88477 D33 2.69521 0.01443 0.04384 0.00000 0.04457 2.73978 D34 -0.54571 -0.00286 -0.01551 0.00000 -0.01583 -0.56154 D35 1.27581 -0.00868 -0.00577 0.00000 -0.00558 1.27022 D36 -1.56179 0.01572 0.05001 0.00000 0.05100 -1.51079 D37 1.48047 -0.00157 -0.00933 0.00000 -0.00940 1.47107 D38 -2.98120 -0.00739 0.00040 0.00000 0.00085 -2.98035 D39 3.12532 0.02026 0.07745 0.00000 0.07905 -3.07882 D40 0.00960 0.02133 0.08674 0.00000 0.08723 0.09683 D41 0.01561 -0.00006 -0.00108 0.00000 -0.00177 0.01383 D42 -3.10011 0.00101 0.00820 0.00000 0.00641 -3.09371 D43 2.08839 -0.01415 -0.04737 0.00000 -0.04881 2.03957 D44 -1.02734 -0.01308 -0.03808 0.00000 -0.04063 -1.06797 D45 0.29115 -0.00927 -0.00830 0.00000 -0.00495 0.28620 D46 0.68561 0.01971 0.04695 0.00000 0.03856 0.72416 D47 -1.28549 0.01187 0.03154 0.00000 0.02783 -1.25767 D48 2.82270 0.00207 0.01003 0.00000 0.00912 2.83182 D49 -1.64245 -0.01641 -0.03135 0.00000 -0.02537 -1.66783 D50 -1.24800 0.01256 0.02390 0.00000 0.01813 -1.22987 D51 3.06409 0.00472 0.00848 0.00000 0.00740 3.07149 D52 0.88910 -0.00507 -0.01302 0.00000 -0.01131 0.87779 D53 2.47216 -0.01418 -0.01245 0.00000 -0.00471 2.46744 D54 2.86661 0.01480 0.04281 0.00000 0.03879 2.90541 D55 0.89551 0.00696 0.02739 0.00000 0.02807 0.92358 D56 -1.27948 -0.00283 0.00589 0.00000 0.00936 -1.27012 D57 2.91823 0.00016 -0.00807 0.00000 -0.00695 2.91128 D58 -0.23178 0.00500 0.01664 0.00000 0.01709 -0.21469 D59 -0.19803 0.00122 0.00104 0.00000 0.00110 -0.19692 D60 2.93515 0.00607 0.02576 0.00000 0.02515 2.96029 D61 -0.07407 -0.02032 -0.08059 0.00000 -0.08091 -0.15497 D62 -3.11424 -0.00258 -0.02006 0.00000 -0.01959 -3.13383 D63 1.37338 0.00927 0.01555 0.00000 0.01850 1.39188 D64 3.05892 -0.01537 -0.05535 0.00000 -0.05631 3.00261 D65 0.01874 0.00237 0.00519 0.00000 0.00501 0.02375 D66 -1.77682 0.01423 0.04079 0.00000 0.04309 -1.73372 D67 1.00428 0.00215 -0.00097 0.00000 -0.00277 1.00152 D68 -0.92495 -0.00771 -0.03519 0.00000 -0.03757 -0.96251 D69 -3.04743 0.00222 0.00149 0.00000 0.00000 -3.04743 D70 -1.11819 0.00180 -0.00837 0.00000 -0.01015 -1.12834 D71 -3.04742 -0.00806 -0.04258 0.00000 -0.04495 -3.09238 D72 1.11329 0.00188 -0.00590 0.00000 -0.00739 1.10589 D73 3.07171 0.00234 0.00580 0.00000 0.00506 3.07677 D74 1.14249 -0.00752 -0.02841 0.00000 -0.02974 1.11274 D75 -0.97999 0.00241 0.00827 0.00000 0.00782 -0.97217 D76 -2.05910 0.01702 -0.00272 0.00000 -0.00152 -2.06062 D77 -0.00263 0.01121 -0.00428 0.00000 -0.00332 -0.00596 D78 3.09927 -0.02318 -0.08408 0.00000 -0.08063 3.01864 D79 1.13234 0.03104 0.09470 0.00000 0.09040 1.22274 D80 -3.09438 0.02523 0.09313 0.00000 0.08859 -3.00579 D81 0.00753 -0.00916 0.01333 0.00000 0.01128 0.01881 D82 -1.00062 -0.01706 -0.03288 0.00000 -0.01210 -1.01273 D83 0.00986 -0.00174 0.01906 0.00000 0.01561 0.02546 D84 3.10585 -0.01456 -0.07004 0.00000 -0.06915 3.03669 D85 -1.10821 0.05034 0.07925 0.00000 0.07484 -1.03337 D86 0.63316 0.06979 0.14587 0.00000 0.14077 0.77393 D87 -2.53969 0.05173 0.08388 0.00000 0.07885 -2.46084 D88 0.10806 -0.00711 -0.01190 0.00000 -0.01125 0.09681 D89 1.84943 0.01235 0.05472 0.00000 0.05468 1.90411 D90 -1.32342 -0.00572 -0.00727 0.00000 -0.00724 -1.33066 D91 -1.74652 -0.03499 -0.07783 0.00000 -0.07522 -1.82174 D92 -0.00515 -0.01554 -0.01120 0.00000 -0.00929 -0.01444 D93 3.10519 -0.03360 -0.07320 0.00000 -0.07121 3.03398 D94 1.43890 0.00304 0.01028 0.00000 0.01049 1.44939 D95 -3.10292 0.02249 0.07691 0.00000 0.07642 -3.02650 D96 0.00742 0.00443 0.01491 0.00000 0.01450 0.02192 D97 1.88065 0.01457 0.03362 0.00000 0.03026 1.91090 D98 -1.27869 -0.00117 -0.00280 0.00000 -0.00215 -1.28084 D99 0.01140 0.01496 0.02332 0.00000 0.01969 0.03109 D100 3.13525 -0.00078 -0.01309 0.00000 -0.01272 3.12253 D101 -3.10200 0.03121 0.07925 0.00000 0.07449 -3.02751 D102 0.02185 0.01547 0.04284 0.00000 0.04208 0.06393 D103 -0.01303 -0.00754 -0.02595 0.00000 -0.02190 -0.03493 D104 -3.13843 0.00682 0.00729 0.00000 0.00764 -3.13079 Item Value Threshold Converged? Maximum Force 0.232777 0.000450 NO RMS Force 0.024419 0.000300 NO Maximum Displacement 0.489134 0.001800 NO RMS Displacement 0.078238 0.001200 NO Predicted change in Energy=-8.372817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488803 -1.258706 0.002534 2 1 0 -1.947271 -1.846037 0.789380 3 1 0 -0.346373 -1.235481 0.181291 4 6 0 -2.014317 0.137761 -0.003321 5 1 0 -1.681985 0.677220 0.863736 6 1 0 -3.102164 0.115594 0.071840 7 6 0 -1.521511 -1.920679 -1.309743 8 1 0 -1.542230 -2.992166 -1.311794 9 6 0 -1.578827 -1.245931 -2.453834 10 1 0 -1.659098 -1.758104 -3.392710 11 6 0 -1.492164 0.173666 -2.448511 12 1 0 -1.325160 0.689920 -3.374179 13 6 0 -1.601205 0.832028 -1.299058 14 1 0 -1.543248 1.903443 -1.293977 15 6 0 0.699972 -1.497170 0.585539 16 6 0 0.500673 -1.123794 -0.942117 17 6 0 0.547372 0.237663 -1.025611 18 6 0 0.743705 0.818573 0.335849 19 8 0 0.857310 -0.226688 1.254965 20 1 0 0.467436 -1.845752 -1.695384 21 1 0 0.542409 0.857045 -1.869306 22 8 0 0.860234 -2.610290 1.137259 23 8 0 0.850967 1.964414 0.662850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083641 0.000000 3 H 1.156564 1.818083 0.000000 4 C 1.492085 2.137364 2.168389 0.000000 5 H 2.127627 2.538253 2.430641 1.073894 0.000000 6 H 2.120480 2.386763 3.071118 1.090666 1.720300 7 C 1.470153 2.143166 2.018323 2.487322 3.390994 8 H 2.176050 2.427468 2.597175 3.425114 4.268120 9 C 2.458050 3.318782 2.909113 2.847678 3.836069 10 H 3.435997 4.192928 3.843158 3.899800 4.903943 11 C 2.838894 3.843209 3.195996 2.500577 3.355679 12 H 3.902065 4.914603 4.160115 3.484609 4.252930 13 C 2.465348 3.413702 2.835601 1.526958 2.169831 14 H 3.418053 4.308388 3.669028 2.237260 2.485679 15 C 2.277607 2.677901 1.151839 3.222905 3.237141 16 C 2.206486 3.084176 1.411384 2.966148 3.356896 17 C 2.728041 3.722799 2.103697 2.759946 2.955143 18 C 3.067618 3.814078 2.330514 2.860983 2.486487 19 O 2.852699 3.271809 1.902444 3.156319 2.723624 20 H 2.656016 3.464803 2.134625 3.599514 4.187421 21 H 3.479368 4.535831 3.061624 3.245938 3.528425 22 O 2.938087 2.930390 2.063946 4.137119 4.164782 23 O 4.037208 4.729237 3.450341 3.462701 2.848345 6 7 8 9 10 6 H 0.000000 7 C 2.924661 0.000000 8 H 3.742460 1.071689 0.000000 9 C 3.248590 1.329479 2.086847 0.000000 10 H 4.194793 2.093827 2.422143 1.072497 0.000000 11 C 2.991261 2.384100 3.364093 1.422250 2.156643 12 H 3.919521 3.334018 4.225909 2.158449 2.470764 13 C 2.155346 2.753881 3.824670 2.377378 3.330993 14 H 2.737166 3.824216 4.895641 3.356351 4.221969 15 C 4.161866 2.950668 3.295808 3.807077 4.632468 16 C 3.942667 2.204405 2.793014 2.573816 3.327516 17 C 3.812926 3.003239 3.857477 2.959999 3.801940 18 C 3.918493 3.916973 4.739404 4.175963 5.129802 19 O 4.146610 3.886660 4.471455 4.552891 5.502583 20 H 4.439820 2.027374 2.345242 2.263234 2.722268 21 H 4.195319 3.505513 4.412817 3.043653 3.742511 22 O 4.926069 3.483689 3.451886 4.550433 5.252987 23 O 4.403939 4.961222 5.847589 5.091556 6.050217 11 12 13 14 15 11 C 0.000000 12 H 1.072973 0.000000 13 C 1.329125 2.098220 0.000000 14 H 2.080309 2.418148 1.072993 0.000000 15 C 4.099098 4.956197 3.777868 4.486512 0.000000 16 C 2.814964 3.540925 2.893189 3.669548 1.585201 17 C 2.487658 3.037546 2.245980 2.686547 2.372495 18 C 3.628729 4.249831 2.858619 3.010553 2.329576 19 O 4.404094 5.199262 3.699758 4.098444 1.444649 20 H 2.912951 3.530069 3.406884 4.273224 2.319093 21 H 2.223054 2.404243 2.218308 2.403314 3.404910 22 O 5.112918 6.001700 4.883019 5.662281 1.252643 23 O 4.286911 4.759986 3.338342 3.092759 3.465738 16 17 18 19 20 16 C 0.000000 17 C 1.364814 0.000000 18 C 2.337745 1.493176 0.000000 19 O 2.399825 2.347916 1.396514 0.000000 20 H 1.043906 2.189887 3.361675 3.387910 0.000000 21 H 2.187497 1.046652 2.214657 3.321853 2.709425 22 O 2.581232 3.589808 3.523200 2.386509 2.960181 23 O 3.497950 2.434079 1.196406 2.269707 4.497303 21 22 23 21 H 0.000000 22 O 4.600310 0.000000 23 O 2.780879 4.599247 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 0.513525 0.853351 1.044868 2 1 0 0.285890 1.516754 1.870916 3 1 0 -0.387492 0.849013 0.319753 4 6 0 0.765981 -0.536925 1.524157 5 1 0 -0.136732 -0.985963 1.893918 6 1 0 1.443144 -0.507993 2.378654 7 6 0 1.552201 1.379566 0.147316 8 1 0 1.648143 2.445368 0.089192 9 6 0 2.383041 0.592826 -0.529632 10 1 0 3.167273 1.007637 -1.132262 11 6 0 2.214225 -0.818938 -0.494740 12 1 0 2.745316 -1.425817 -1.202490 13 6 0 1.391034 -1.358076 0.398715 14 1 0 1.267846 -2.423477 0.431278 15 6 0 -1.368699 1.150818 -0.202627 16 6 0 -0.137189 0.625134 -1.051097 17 6 0 -0.209340 -0.737771 -1.049889 18 6 0 -1.388099 -1.178271 -0.246109 19 8 0 -2.063143 -0.045562 0.213825 20 1 0 0.494439 1.267412 -1.578605 21 1 0 0.369137 -1.439095 -1.568530 22 8 0 -1.799272 2.314014 -0.027416 23 8 0 -1.787215 -2.285217 -0.029858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504332 0.9543490 0.6864313 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.3678973547 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.363046574 A.U. after 17 cycles Convg = 0.8416D-08 -V/T = 2.0003 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 -0.031728164 -0.010680209 0.055870278 2 1 0.000801570 -0.002162462 -0.000722589 3 1 -0.199279932 0.012733897 0.025858469 4 6 -0.002238729 0.010116440 -0.011608832 5 1 0.002811910 0.003743989 0.004177265 6 1 -0.000204133 0.000762562 -0.005857788 7 6 -0.035075076 -0.022804420 -0.027591483 8 1 0.002353118 -0.001854879 -0.000466575 9 6 -0.029383814 -0.005093678 -0.009417111 10 1 0.003552895 -0.001574034 0.000311721 11 6 -0.039743727 0.005780493 -0.016072160 12 1 0.000741736 0.001211153 0.001023700 13 6 -0.029383521 0.012513473 0.002552693 14 1 0.001694410 0.000754908 0.002437199 15 6 0.112792529 -0.061672250 0.040046985 16 6 0.146927795 0.052560038 -0.021501625 17 6 0.039091256 -0.039373927 0.023700109 18 6 0.023392718 0.003290535 -0.007872733 19 8 -0.007516871 -0.023731036 -0.015897419 20 1 0.029882760 -0.004819498 -0.000873496 21 1 0.018795976 0.002170696 -0.001498726 22 8 -0.003187962 0.075183864 -0.035895829 23 8 -0.005096744 -0.007055654 -0.000702053 ------------------------------------------------------------------- Cartesian Forces: Max 0.199279932 RMS 0.039546597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.094283419 RMS 0.016101727 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.207 exceeds DXMaxT= 0.505 scaled by 0.836 Quartic linear search produced a step of 1.67174. Iteration 1 RMS(Cart)= 0.09646788 RMS(Int)= 0.03541354 Iteration 2 RMS(Cart)= 0.02895415 RMS(Int)= 0.01263551 Iteration 3 RMS(Cart)= 0.01072473 RMS(Int)= 0.00847434 Iteration 4 RMS(Cart)= 0.00015634 RMS(Int)= 0.00847326 Iteration 5 RMS(Cart)= 0.00000244 RMS(Int)= 0.00847326 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00847326 Iteration 1 RMS(Cart)= 0.00054357 RMS(Int)= 0.00021046 Iteration 2 RMS(Cart)= 0.00012019 RMS(Int)= 0.00022914 Iteration 3 RMS(Cart)= 0.00004260 RMS(Int)= 0.00024241 Iteration 4 RMS(Cart)= 0.00001696 RMS(Int)= 0.00024818 Iteration 5 RMS(Cart)= 0.00000680 RMS(Int)= 0.00025055 Iteration 6 RMS(Cart)= 0.00000272 RMS(Int)= 0.00025151 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00025189 Iteration 8 RMS(Cart)= 0.00000043 RMS(Int)= 0.00025204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04778 0.00031 -0.02680 0.00000 -0.02680 2.02099 R2 2.18559 -0.00981 0.10952 0.00000 0.09991 2.28550 R3 2.81963 0.00505 -0.09929 0.00000 -0.09378 2.72585 R4 2.77819 0.03086 -0.08746 0.00000 -0.08099 2.69719 R5 2.17666 0.09428 0.75537 0.00000 0.77804 2.95470 R6 2.66713 0.06903 0.31020 0.00000 0.31274 2.97987 R7 2.02937 0.00612 -0.04732 0.00000 -0.04732 1.98204 R8 2.06106 -0.00022 -0.02742 0.00000 -0.02742 2.03364 R9 2.88553 0.00621 0.03359 0.00000 0.04227 2.92780 R10 2.02520 0.00181 -0.03404 0.00000 -0.03404 1.99116 R11 2.51235 0.00965 -0.02966 0.00000 -0.03099 2.48136 R12 4.16572 0.09244 0.00000 0.00000 0.00000 4.16572 R13 2.02673 0.00021 -0.03210 0.00000 -0.03210 1.99462 R14 2.68766 0.00875 -0.09596 0.00000 -0.10071 2.58696 R15 2.02762 -0.00018 -0.03110 0.00000 -0.03110 1.99652 R16 2.51168 0.01194 -0.03059 0.00000 -0.03362 2.47806 R17 2.02766 0.00086 -0.03130 0.00000 -0.03130 1.99637 R18 4.24429 0.07546 0.00000 0.00000 0.00000 4.24429 R19 2.99560 -0.00134 0.18834 0.00000 0.15835 3.15395 R20 2.72999 -0.02905 0.10661 0.00000 0.10364 2.83363 R21 2.36715 -0.08303 0.11526 0.00000 0.11526 2.48241 R22 2.57912 -0.02251 0.06268 0.00000 0.06635 2.64547 R23 1.97270 0.00301 -0.08073 0.00000 -0.08073 1.89196 R24 2.82169 -0.01035 0.00289 0.00000 -0.00118 2.82051 R25 1.97789 0.00240 -0.07495 0.00000 -0.07495 1.90293 R26 2.63903 -0.00537 0.00282 0.00000 -0.00701 2.63202 R27 2.26088 -0.00741 -0.00319 0.00000 -0.00319 2.25769 A1 1.89290 0.00141 0.04746 0.00000 0.04211 1.93502 A2 1.94025 0.00911 0.02427 0.00000 0.02434 1.96459 A3 1.97651 0.00195 0.04503 0.00000 0.04010 2.01661 A4 1.90679 -0.00328 -0.00525 0.00000 -0.00301 1.90378 A5 1.74059 -0.00498 -0.16809 0.00000 -0.16457 1.57602 A6 1.99334 -0.00576 0.04258 0.00000 0.03351 2.02685 A7 2.81454 0.02651 0.19368 0.00000 0.14713 2.96166 A8 2.06166 0.03295 0.10820 0.00000 0.08725 2.14891 A9 1.93691 -0.00283 0.02020 0.00000 0.02050 1.95740 A10 1.90922 0.00268 -0.00238 0.00000 -0.00095 1.90827 A11 1.91089 0.00325 -0.04778 0.00000 -0.04902 1.86187 A12 1.83717 0.00208 -0.01351 0.00000 -0.01422 1.82295 A13 1.95305 0.00038 0.02054 0.00000 0.02238 1.97543 A14 1.91513 -0.00568 0.02491 0.00000 0.02343 1.93856 A15 2.04017 -0.00429 -0.03488 0.00000 -0.03541 2.00476 A16 2.14192 0.00547 0.04379 0.00000 0.03620 2.17812 A17 1.23233 0.00440 0.19474 0.00000 0.20089 1.43322 A18 2.10012 -0.00163 -0.00983 0.00000 -0.01389 2.08623 A19 1.96003 -0.00481 -0.05490 0.00000 -0.05059 1.90944 A20 1.57039 0.01024 -0.01448 0.00000 -0.02619 1.54420 A21 2.11087 0.00095 0.00427 0.00000 0.00401 2.11488 A22 2.09524 -0.00481 -0.01298 0.00000 -0.01253 2.08271 A23 2.07658 0.00375 0.00836 0.00000 0.00815 2.08473 A24 2.07888 0.00117 0.01115 0.00000 0.01232 2.09120 A25 2.08593 0.00068 -0.02404 0.00000 -0.02726 2.05867 A26 2.11827 -0.00195 0.01276 0.00000 0.01371 2.13198 A27 2.13039 0.00229 0.03044 0.00000 0.02249 2.15289 A28 2.05398 -0.00349 -0.01829 0.00000 -0.01475 2.03923 A29 1.60598 0.00108 0.14620 0.00000 0.15170 1.75768 A30 2.08779 -0.00023 -0.02336 0.00000 -0.02596 2.06184 A31 1.46633 0.01280 -0.00357 0.00000 -0.01156 1.45477 A32 1.78442 -0.00468 -0.05307 0.00000 -0.05511 1.72930 A33 1.63260 0.00513 0.06752 0.00000 0.06169 1.69429 A34 2.06313 -0.01552 0.01650 0.00000 0.04767 2.11080 A35 1.82669 0.00167 -0.05223 0.00000 -0.03810 1.78859 A36 2.27818 -0.00039 0.01092 0.00000 -0.00160 2.27658 A37 2.16936 -0.00218 0.02816 0.00000 0.01228 2.18164 A38 1.10805 -0.02912 -0.12691 0.00000 -0.12036 0.98769 A39 1.71951 -0.00078 -0.01593 0.00000 -0.00882 1.71069 A40 2.09499 -0.00840 -0.04901 0.00000 -0.04966 2.04534 A41 1.76288 0.00418 0.11931 0.00000 0.11640 1.87927 A42 1.96253 -0.00692 -0.04143 0.00000 -0.03888 1.92365 A43 1.15977 0.01490 0.04943 0.00000 0.04878 1.20854 A44 1.86462 -0.00297 -0.02706 0.00000 -0.03271 1.83190 A45 2.13708 0.00149 0.00672 0.00000 0.00317 2.14024 A46 2.27423 -0.00015 0.00958 0.00000 0.00599 2.28022 A47 1.81182 0.00173 -0.02655 0.00000 -0.03241 1.77942 A48 1.70504 -0.00202 0.09993 0.00000 0.09914 1.80418 A49 1.30852 0.00692 0.01125 0.00000 0.01633 1.32485 A50 1.91432 0.00312 0.03072 0.00000 0.03267 1.94699 A51 2.26461 -0.00162 -0.00050 0.00000 -0.00174 2.26287 A52 2.10062 -0.00227 -0.03561 0.00000 -0.04291 2.05771 A53 1.89610 -0.00357 0.01951 0.00000 0.01513 1.91124 A54 2.25699 0.00268 -0.00827 0.00000 -0.00662 2.25037 A55 2.12900 0.00073 -0.01283 0.00000 -0.01123 2.11777 A56 1.92240 0.00166 0.02814 0.00000 0.02171 1.94412 D1 0.27326 0.00108 -0.01015 0.00000 -0.00888 0.26438 D2 2.62050 0.00081 -0.03430 0.00000 -0.03238 2.58811 D3 2.39065 0.01106 0.04427 0.00000 0.04660 2.43725 D4 -1.54529 0.01079 0.02011 0.00000 0.02310 -1.52220 D5 -1.79747 0.00072 0.00007 0.00000 0.00915 -1.78832 D6 0.54977 0.00045 -0.02409 0.00000 -0.01435 0.53542 D7 1.20391 0.00109 -0.02995 0.00000 -0.03045 1.17346 D8 -0.81560 -0.00140 -0.02375 0.00000 -0.02436 -0.83996 D9 -2.91479 0.00191 -0.02317 0.00000 -0.02289 -2.93767 D10 -0.88451 -0.00421 -0.09968 0.00000 -0.09744 -0.98194 D11 -2.90402 -0.00670 -0.09347 0.00000 -0.09135 -2.99537 D12 1.27998 -0.00339 -0.09290 0.00000 -0.08987 1.19010 D13 -2.81637 0.00703 0.08642 0.00000 0.08689 -2.72948 D14 1.44730 0.00453 0.09262 0.00000 0.09298 1.54028 D15 -0.65189 0.00785 0.09320 0.00000 0.09446 -0.55743 D16 -0.47905 0.00255 0.06611 0.00000 0.06721 -0.41183 D17 2.61518 -0.00850 -0.06504 0.00000 -0.06660 2.54859 D18 -2.32589 0.00522 0.03716 0.00000 0.03282 -2.29307 D19 1.52873 0.00218 0.04681 0.00000 0.03882 1.56755 D20 -1.66022 -0.00887 -0.08434 0.00000 -0.09499 -1.75521 D21 -0.31812 0.00485 0.01785 0.00000 0.00443 -0.31369 D22 -2.72375 -0.00698 -0.04148 0.00000 -0.04569 -2.76944 D23 0.37048 -0.01803 -0.17262 0.00000 -0.17950 0.19098 D24 1.71259 -0.00431 -0.07043 0.00000 -0.08008 1.63251 D25 -2.01700 0.00028 -0.11827 0.00000 -0.11961 -2.13660 D26 0.29315 -0.00738 -0.02512 0.00000 -0.01354 0.27961 D27 -0.39392 -0.00209 -0.01038 0.00000 -0.01294 -0.40686 D28 1.54159 -0.00859 -0.04758 0.00000 -0.04644 1.49515 D29 -1.03041 0.00259 0.02054 0.00000 0.00740 -1.02300 D30 0.58478 0.01144 0.06835 0.00000 0.06961 0.65440 D31 -2.71654 0.00109 -0.03262 0.00000 -0.03339 -2.74993 D32 -0.88477 -0.00428 -0.01548 0.00000 -0.01503 -0.89980 D33 2.73978 0.01040 0.07450 0.00000 0.07556 2.81534 D34 -0.56154 0.00006 -0.02647 0.00000 -0.02745 -0.58899 D35 1.27022 -0.00531 -0.00933 0.00000 -0.00909 1.26114 D36 -1.51079 0.00963 0.08526 0.00000 0.08707 -1.42372 D37 1.47107 -0.00072 -0.01571 0.00000 -0.01593 1.45514 D38 -2.98035 -0.00609 0.00142 0.00000 0.00243 -2.97792 D39 -3.07882 0.00827 0.13215 0.00000 0.13538 -2.94344 D40 0.09683 0.01190 0.14583 0.00000 0.14614 0.24297 D41 0.01383 -0.00321 -0.00297 0.00000 -0.00470 0.00913 D42 -3.09371 0.00042 0.01071 0.00000 0.00607 -3.08764 D43 2.03957 -0.00275 -0.08160 0.00000 -0.08399 1.95558 D44 -1.06797 0.00088 -0.06792 0.00000 -0.07322 -1.14119 D45 0.28620 -0.00875 -0.00827 0.00000 0.00125 0.28746 D46 0.72416 -0.00283 0.06446 0.00000 0.04640 0.77057 D47 -1.25767 0.00107 0.04652 0.00000 0.03928 -1.21838 D48 2.83182 -0.00333 0.01525 0.00000 0.01521 2.84703 D49 -1.66783 -0.00637 -0.04242 0.00000 -0.02842 -1.69625 D50 -1.22987 -0.00045 0.03031 0.00000 0.01673 -1.21314 D51 3.07149 0.00344 0.01238 0.00000 0.00961 3.08110 D52 0.87779 -0.00096 -0.01890 0.00000 -0.01447 0.86332 D53 2.46744 -0.00829 -0.00788 0.00000 0.00954 2.47699 D54 2.90541 -0.00237 0.06485 0.00000 0.05469 2.96010 D55 0.92358 0.00153 0.04692 0.00000 0.04757 0.97115 D56 -1.27012 -0.00287 0.01564 0.00000 0.02349 -1.24663 D57 2.91128 -0.00282 -0.01162 0.00000 -0.00850 2.90278 D58 -0.21469 0.00441 0.02857 0.00000 0.03016 -0.18453 D59 -0.19692 0.00078 0.00184 0.00000 0.00215 -0.19477 D60 2.96029 0.00802 0.04204 0.00000 0.04081 3.00110 D61 -0.15497 -0.01421 -0.13525 0.00000 -0.13471 -0.28969 D62 -3.13383 -0.00339 -0.03275 0.00000 -0.03153 3.11782 D63 1.39188 -0.00515 0.03092 0.00000 0.03699 1.42887 D64 3.00261 -0.00683 -0.09414 0.00000 -0.09507 2.90753 D65 0.02375 0.00399 0.00837 0.00000 0.00811 0.03186 D66 -1.73372 0.00222 0.07204 0.00000 0.07663 -1.65709 D67 1.00152 0.00513 -0.00462 0.00000 -0.00768 0.99384 D68 -0.96251 0.00204 -0.06280 0.00000 -0.06594 -1.02845 D69 -3.04743 0.00390 -0.00001 0.00000 -0.00318 -3.05061 D70 -1.12834 0.00325 -0.01697 0.00000 -0.02055 -1.14890 D71 -3.09238 0.00016 -0.07515 0.00000 -0.07881 3.11200 D72 1.10589 0.00201 -0.01236 0.00000 -0.01605 1.08984 D73 3.07677 0.00106 0.00846 0.00000 0.00632 3.08310 D74 1.11274 -0.00203 -0.04972 0.00000 -0.05194 1.06081 D75 -0.97217 -0.00018 0.01307 0.00000 0.01082 -0.96135 D76 -2.06062 0.00869 -0.00254 0.00000 0.00059 -2.06003 D77 -0.00596 0.00173 -0.00556 0.00000 -0.00464 -0.01060 D78 3.01864 -0.01145 -0.13479 0.00000 -0.12635 2.89229 D79 1.22274 0.01589 0.15112 0.00000 0.14110 1.36384 D80 -3.00579 0.00893 0.14810 0.00000 0.13587 -2.86992 D81 0.01881 -0.00426 0.01886 0.00000 0.01416 0.03297 D82 -1.01273 -0.02394 -0.02023 0.00000 0.02745 -0.98527 D83 0.02546 0.00022 0.02609 0.00000 0.01895 0.04441 D84 3.03669 -0.00624 -0.11561 0.00000 -0.11247 2.92423 D85 -1.03337 0.02913 0.12512 0.00000 0.11304 -0.92032 D86 0.77393 0.02868 0.23534 0.00000 0.22111 0.99504 D87 -2.46084 0.01890 0.13182 0.00000 0.11804 -2.34280 D88 0.09681 -0.00248 -0.01881 0.00000 -0.01761 0.07920 D89 1.90411 -0.00293 0.09142 0.00000 0.09045 1.99456 D90 -1.33066 -0.01271 -0.01211 0.00000 -0.01262 -1.34328 D91 -1.82174 -0.00252 -0.12575 0.00000 -0.11801 -1.93974 D92 -0.01444 -0.00296 -0.01553 0.00000 -0.00994 -0.02438 D93 3.03398 -0.01274 -0.11905 0.00000 -0.11301 2.92097 D94 1.44939 0.01195 0.01753 0.00000 0.01803 1.46742 D95 -3.02650 0.01151 0.12776 0.00000 0.12609 -2.90041 D96 0.02192 0.00173 0.02423 0.00000 0.02302 0.04494 D97 1.91090 0.00497 0.05059 0.00000 0.04317 1.95408 D98 -1.28084 0.00137 -0.00359 0.00000 -0.00085 -1.28169 D99 0.03109 0.00312 0.03291 0.00000 0.02352 0.05461 D100 3.12253 -0.00048 -0.02126 0.00000 -0.02050 3.10203 D101 -3.02751 0.01183 0.12452 0.00000 0.11123 -2.91628 D102 0.06393 0.00822 0.07035 0.00000 0.06720 0.13113 D103 -0.03493 -0.00191 -0.03661 0.00000 -0.02671 -0.06165 D104 -3.13079 0.00130 0.01277 0.00000 0.01329 -3.11750 Item Value Threshold Converged? Maximum Force 0.084622 0.000450 NO RMS Force 0.012929 0.000300 NO Maximum Displacement 0.807345 0.001800 NO RMS Displacement 0.130789 0.001200 NO Predicted change in Energy=-8.120323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758517 -1.256701 -0.008083 2 1 0 -2.275575 -1.860890 0.707005 3 1 0 -0.566425 -1.273556 0.195307 4 6 0 -2.216913 0.110980 -0.011704 5 1 0 -1.975439 0.611357 0.877904 6 1 0 -3.292449 0.126214 -0.044874 7 6 0 -1.556186 -1.855235 -1.287920 8 1 0 -1.569689 -2.908816 -1.291413 9 6 0 -1.557002 -1.204149 -2.428212 10 1 0 -1.579206 -1.717269 -3.350338 11 6 0 -1.475095 0.162334 -2.420229 12 1 0 -1.257925 0.680826 -3.314784 13 6 0 -1.611254 0.779583 -1.271289 14 1 0 -1.526724 1.832548 -1.258396 15 6 0 0.918279 -1.517666 0.620494 16 6 0 0.505697 -1.150373 -0.954443 17 6 0 0.556677 0.246846 -1.024926 18 6 0 0.912642 0.849747 0.293218 19 8 0 1.165207 -0.163387 1.214999 20 1 0 0.479328 -1.839456 -1.680279 21 1 0 0.542600 0.850547 -1.830764 22 8 0 1.287463 -2.656550 1.161130 23 8 0 1.076232 1.999593 0.573295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069460 0.000000 3 H 1.209436 1.878294 0.000000 4 C 1.442460 2.099585 2.164234 0.000000 5 H 2.078862 2.496256 2.450338 1.048851 0.000000 6 H 2.065612 2.355407 3.073801 1.076155 1.679702 7 C 1.427293 2.120679 1.875617 2.435424 3.309175 8 H 2.100495 2.364339 2.427128 3.343012 4.154779 9 C 2.429073 3.282871 2.805159 2.829234 3.794938 10 H 3.378601 4.119173 3.714055 3.859488 4.843297 11 C 2.812906 3.809698 3.119053 2.520700 3.365955 12 H 3.865084 4.865256 4.076582 3.486362 4.254207 13 C 2.400797 3.365571 2.730925 1.549325 2.186312 14 H 3.340729 4.250302 3.561364 2.234816 2.501286 15 C 2.761965 3.213407 1.563560 3.589094 3.601750 16 C 2.456332 3.316732 1.576878 3.145215 3.552073 17 C 2.941895 3.932402 2.249877 2.955991 3.188297 18 C 3.415114 4.205176 2.589526 3.229996 2.956299 19 O 3.352526 3.870214 2.295822 3.608159 3.252310 20 H 2.853734 3.645418 2.220735 3.722642 4.310066 21 H 3.613558 4.662003 3.137947 3.386865 3.706024 22 O 3.550300 3.678931 2.506468 4.616862 4.626657 23 O 4.356289 5.114276 3.681671 3.841079 3.366405 6 7 8 9 10 6 H 0.000000 7 C 2.913059 0.000000 8 H 3.705829 1.053674 0.000000 9 C 3.234492 1.313080 2.048991 0.000000 10 H 4.154482 2.067155 2.378875 1.055510 0.000000 11 C 2.991052 2.315012 3.273398 1.368959 2.099726 12 H 3.890911 3.260174 4.132403 2.104421 2.419782 13 C 2.181146 2.635446 3.688688 2.297087 3.249268 14 H 2.738977 3.688019 4.741674 3.254369 4.120701 15 C 4.568948 3.143084 3.432298 3.939533 4.695187 16 C 4.108881 2.204404 2.740966 2.535669 3.226221 17 C 3.973766 2.992006 3.814531 2.922711 3.718505 18 C 4.280257 3.988990 4.774916 4.209966 5.106308 19 O 4.641319 4.066071 4.615099 4.665469 5.548752 20 H 4.556831 2.073044 2.343761 2.260456 2.653599 21 H 4.292046 3.467108 4.345742 2.997841 3.661263 22 O 5.493069 3.837485 3.773847 4.804563 5.427097 23 O 4.793438 5.025280 5.879670 5.119271 6.021736 11 12 13 14 15 11 C 0.000000 12 H 1.056515 0.000000 13 C 1.311335 2.076166 0.000000 14 H 2.035224 2.372224 1.056432 0.000000 15 C 4.218606 5.005561 3.905731 4.553263 0.000000 16 C 2.792001 3.469130 2.882118 3.622285 1.668998 17 C 2.466194 2.953738 2.245981 2.628597 2.439603 18 C 3.679215 4.213973 2.970296 3.053508 2.389935 19 O 4.504683 5.206073 3.844419 4.165085 1.499494 20 H 2.893866 3.470083 3.375970 4.205455 2.364272 21 H 2.211832 2.339447 2.226463 2.360939 3.429028 22 O 5.329537 6.136031 5.111382 5.824582 1.313636 23 O 4.341195 4.722774 3.480445 3.187221 3.521120 16 17 18 19 20 16 C 0.000000 17 C 1.399925 0.000000 18 C 2.392226 1.492549 0.000000 19 O 2.472968 2.357088 1.392807 0.000000 20 H 1.001184 2.188179 3.363669 3.415007 0.000000 21 H 2.184716 1.006990 2.155975 3.269919 2.694952 22 O 2.712079 3.707100 3.631512 2.496740 3.065017 23 O 3.547081 2.428244 1.194718 2.257916 4.491457 21 22 23 21 H 0.000000 22 O 4.669687 0.000000 23 O 2.717456 4.697854 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 0.867143 0.887079 1.188172 2 1 0 0.811398 1.561312 2.016451 3 1 0 -0.166291 0.890092 0.559887 4 6 0 1.168484 -0.464023 1.593645 5 1 0 0.386936 -0.895264 2.144375 6 1 0 2.002581 -0.454356 2.273569 7 6 0 1.571795 1.372505 0.045809 8 1 0 1.620878 2.422199 -0.031406 9 6 0 2.295353 0.629724 -0.759745 10 1 0 2.932869 1.065351 -1.479400 11 6 0 2.180763 -0.733084 -0.699132 12 1 0 2.583493 -1.329068 -1.472977 13 6 0 1.511030 -1.249660 0.302969 14 1 0 1.402136 -2.299786 0.340735 15 6 0 -1.558018 1.130318 -0.111012 16 6 0 -0.229188 0.644939 -0.996547 17 6 0 -0.270166 -0.754176 -0.972281 18 6 0 -1.422001 -1.255109 -0.166027 19 8 0 -2.180399 -0.176134 0.281808 20 1 0 0.289248 1.272184 -1.579775 21 1 0 0.246385 -1.421794 -1.521362 22 8 0 -2.150991 2.300109 -0.036100 23 8 0 -1.768709 -2.381718 0.028642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074093 0.8537316 0.6392603 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.6341020252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.393410998 A.U. after 19 cycles Convg = 0.4891D-08 -V/T = 2.0008 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 0.072446119 -0.023664135 0.077170016 2 1 -0.003751799 -0.009665830 0.001807588 3 1 -0.132257122 0.009070879 0.048311184 4 6 -0.005667461 0.027697736 -0.035858712 5 1 0.012517868 0.015335551 0.019795395 6 1 -0.010870519 0.006549422 -0.011485343 7 6 -0.047359099 -0.044968987 -0.036123127 8 1 0.005418650 -0.018203599 -0.002600039 9 6 -0.030230701 -0.025666009 -0.032721600 10 1 0.008256804 -0.009858654 -0.011346297 11 6 -0.036300762 0.017148474 -0.025405208 12 1 0.004389824 0.009127074 -0.009137403 13 6 -0.034431907 0.037705230 0.038045441 14 1 0.002257391 0.015341009 0.004438734 15 6 0.090951339 -0.066530571 0.012046227 16 6 0.107552220 0.088510551 0.060187316 17 6 0.022019010 -0.087569648 0.055347660 18 6 0.014455702 -0.008659325 -0.006389711 19 8 -0.024690254 -0.063151154 -0.013266636 20 1 0.028368501 -0.036712308 -0.032426758 21 1 0.017555980 0.024234580 -0.037250672 22 8 -0.054472507 0.149849755 -0.061872700 23 8 -0.006157276 -0.005920042 -0.001265357 ------------------------------------------------------------------- Cartesian Forces: Max 0.149849755 RMS 0.044652036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.170688369 RMS 0.020670184 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.01089 0.01298 0.01793 0.02014 Eigenvalues --- 0.02093 0.02409 0.02575 0.02627 0.02812 Eigenvalues --- 0.03227 0.03353 0.03710 0.03999 0.04102 Eigenvalues --- 0.04363 0.04729 0.04974 0.05394 0.06060 Eigenvalues --- 0.06482 0.07032 0.07407 0.07797 0.07981 Eigenvalues --- 0.08553 0.09548 0.09812 0.11402 0.12785 Eigenvalues --- 0.13028 0.15310 0.15909 0.15977 0.16003 Eigenvalues --- 0.17934 0.19386 0.24193 0.24880 0.24907 Eigenvalues --- 0.26357 0.28358 0.29023 0.31915 0.32524 Eigenvalues --- 0.33343 0.34090 0.34239 0.35062 0.35069 Eigenvalues --- 0.35075 0.35195 0.35725 0.38608 0.41372 Eigenvalues --- 0.45555 0.48652 0.50360 0.55797 1.05874 Eigenvalues --- 1.097861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.84449277D-02 EMin= 1.04761752D-02 Quartic linear search produced a step of -0.34891. Iteration 1 RMS(Cart)= 0.06533844 RMS(Int)= 0.00240861 Iteration 2 RMS(Cart)= 0.00179917 RMS(Int)= 0.00166261 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00166260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166260 Iteration 1 RMS(Cart)= 0.00010251 RMS(Int)= 0.00004508 Iteration 2 RMS(Cart)= 0.00002739 RMS(Int)= 0.00004946 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00005276 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00005419 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00005477 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00005499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02099 0.00848 0.00935 0.00890 0.01825 2.03924 R2 2.28550 -0.05019 -0.03486 -0.11928 -0.15237 2.13314 R3 2.72585 0.04870 0.03272 0.07603 0.10649 2.83235 R4 2.69719 0.06115 0.02826 0.11621 0.14255 2.83975 R5 2.95470 0.02229 -0.27147 0.11870 -0.15534 2.79936 R6 2.97987 0.04899 -0.10912 0.18496 0.07417 3.05403 R7 1.98204 0.02699 0.01651 0.03641 0.05292 2.03496 R8 2.03364 0.01131 0.00957 0.01200 0.02157 2.05521 R9 2.92780 -0.00576 -0.01475 -0.00106 -0.01830 2.90950 R10 1.99116 0.01814 0.01188 0.02124 0.03311 2.02427 R11 2.48136 0.03786 0.01081 0.03757 0.04982 2.53118 R12 4.16572 0.07220 0.00000 0.00000 0.00000 4.16572 R13 1.99462 0.01453 0.01120 0.01536 0.02656 2.02119 R14 2.58696 0.04918 0.03514 0.05847 0.09600 2.68296 R15 1.99652 0.01312 0.01085 0.01333 0.02418 2.02070 R16 2.47806 0.04609 0.01173 0.03976 0.05224 2.53031 R17 1.99637 0.01553 0.01092 0.01729 0.02821 2.02458 R18 4.24429 0.05698 0.00000 0.00000 0.00000 4.24429 R19 3.15395 -0.03939 -0.05525 -0.06369 -0.11283 3.04112 R20 2.83363 -0.06904 -0.03616 -0.08666 -0.12140 2.71224 R21 2.48241 -0.17069 -0.04022 -0.10097 -0.14118 2.34123 R22 2.64547 -0.03982 -0.02315 -0.04297 -0.06780 2.57767 R23 1.89196 0.04803 0.02817 0.05398 0.08215 1.97411 R24 2.82051 -0.01470 0.00041 -0.02282 -0.02242 2.79809 R25 1.90293 0.04409 0.02615 0.04912 0.07527 1.97821 R26 2.63202 -0.01020 0.00244 -0.01414 -0.00959 2.62243 R27 2.25769 -0.00684 0.00111 -0.00644 -0.00532 2.25237 A1 1.93502 -0.00346 -0.01469 0.00152 -0.01165 1.92337 A2 1.96459 0.01386 -0.00849 0.05148 0.04272 2.00732 A3 2.01661 -0.00480 -0.01399 0.00957 -0.00316 2.01345 A4 1.90378 -0.00753 0.00105 -0.01390 -0.01286 1.89092 A5 1.57602 0.00971 0.05742 -0.04158 0.01411 1.59013 A6 2.02685 -0.00988 -0.01169 -0.02823 -0.03770 1.98915 A7 2.96166 0.00838 -0.05133 0.05970 0.01694 2.97860 A8 2.14891 0.02482 -0.03044 0.04452 0.01808 2.16699 A9 1.95740 -0.00754 -0.00715 -0.01521 -0.02190 1.93550 A10 1.90827 0.00730 0.00033 0.02856 0.02947 1.93774 A11 1.86187 0.01058 0.01710 0.02095 0.03790 1.89977 A12 1.82295 0.00522 0.00496 0.01786 0.02234 1.84528 A13 1.97543 -0.00444 -0.00781 -0.00930 -0.01732 1.95810 A14 1.93856 -0.01143 -0.00817 -0.04333 -0.05171 1.88684 A15 2.00476 0.00127 0.01236 -0.01121 0.00032 2.00507 A16 2.17812 0.00214 -0.01263 0.00924 -0.00104 2.17708 A17 1.43322 -0.02262 -0.07009 0.02895 -0.04192 1.39130 A18 2.08623 -0.00350 0.00485 -0.00927 -0.00349 2.08275 A19 1.90944 0.00297 0.01765 -0.01988 -0.00324 1.90621 A20 1.54420 0.01974 0.00914 0.05112 0.06212 1.60632 A21 2.11488 0.00390 -0.00140 -0.00045 -0.00169 2.11319 A22 2.08271 -0.01353 0.00437 -0.01775 -0.01418 2.06853 A23 2.08473 0.00932 -0.00284 0.01670 0.01390 2.09863 A24 2.09120 -0.00081 -0.00430 0.00296 -0.00140 2.08980 A25 2.05867 0.00719 0.00951 0.00956 0.01769 2.07636 A26 2.13198 -0.00692 -0.00478 -0.01611 -0.02086 2.11113 A27 2.15289 0.00027 -0.00785 -0.00681 -0.01285 2.14003 A28 2.03923 -0.00268 0.00515 -0.01206 -0.00801 2.03122 A29 1.75768 -0.01755 -0.05293 0.00103 -0.05235 1.70533 A30 2.06184 0.00163 0.00906 0.00630 0.01601 2.07784 A31 1.45477 0.01408 0.00403 0.05023 0.05490 1.50967 A32 1.72930 0.00746 0.01923 -0.00192 0.01719 1.74649 A33 1.69429 0.00266 -0.02152 -0.00303 -0.02750 1.66679 A34 2.11080 -0.01215 -0.01663 -0.03258 -0.05670 2.05410 A35 1.78859 0.01601 0.01329 0.03433 0.04595 1.83454 A36 2.27658 -0.00134 0.00056 -0.00475 -0.00238 2.27420 A37 2.18164 -0.01375 -0.00429 -0.02634 -0.02985 2.15179 A38 0.98769 -0.01021 0.04200 -0.03307 0.00839 0.99608 A39 1.71069 -0.00334 0.00308 -0.00907 -0.00676 1.70393 A40 2.04534 0.00167 0.01733 0.02208 0.03908 2.08441 A41 1.87927 -0.00309 -0.04061 -0.00058 -0.04062 1.83865 A42 1.92365 0.00085 0.01357 -0.01034 0.00238 1.92603 A43 1.20854 0.00797 -0.01702 0.05780 0.04066 1.24920 A44 1.83190 -0.00244 0.01141 -0.01226 -0.00031 1.83159 A45 2.14024 -0.00029 -0.00110 -0.00734 -0.00571 2.13453 A46 2.28022 0.00111 -0.00209 0.00628 0.00361 2.28383 A47 1.77942 0.01813 0.01131 0.03773 0.05009 1.82951 A48 1.80418 -0.01521 -0.03459 -0.02684 -0.06083 1.74334 A49 1.32485 0.00158 -0.00570 0.02677 0.02038 1.34523 A50 1.94699 -0.00337 -0.01140 -0.00093 -0.01186 1.93513 A51 2.26287 0.00016 0.00061 -0.00147 -0.00260 2.26027 A52 2.05771 0.00203 0.01497 -0.00602 0.01134 2.06905 A53 1.91124 -0.00513 -0.00528 -0.00207 -0.00842 1.90281 A54 2.25037 0.00177 0.00231 0.00227 0.00475 2.25512 A55 2.11777 0.00335 0.00392 0.00228 0.00640 2.12417 A56 1.94412 -0.00489 -0.00758 -0.01690 -0.02366 1.92045 D1 0.26438 0.00240 0.00310 0.00604 0.00905 0.27343 D2 2.58811 0.00164 0.01130 -0.00888 0.00224 2.59035 D3 2.43725 0.01235 -0.01626 0.06266 0.04622 2.48347 D4 -1.52220 0.01159 -0.00806 0.04774 0.03941 -1.48279 D5 -1.78832 0.00413 -0.00319 0.01330 0.00887 -1.77944 D6 0.53542 0.00338 0.00501 -0.00162 0.00206 0.53748 D7 1.17346 0.00429 0.01062 0.01762 0.02870 1.20216 D8 -0.83996 -0.00223 0.00850 -0.01305 -0.00393 -0.84389 D9 -2.93767 0.00126 0.00798 0.01082 0.01885 -2.91882 D10 -0.98194 0.00465 0.03400 -0.00973 0.02362 -0.95833 D11 -2.99537 -0.00188 0.03187 -0.04040 -0.00901 -3.00437 D12 1.19010 0.00162 0.03136 -0.01653 0.01377 1.20387 D13 -2.72948 0.00157 -0.03032 0.06023 0.02984 -2.69964 D14 1.54028 -0.00495 -0.03244 0.02955 -0.00278 1.53750 D15 -0.55743 -0.00146 -0.03296 0.05342 0.02000 -0.53744 D16 -0.41183 -0.00421 -0.02345 0.00033 -0.02286 -0.43470 D17 2.54859 -0.00519 0.02324 -0.07257 -0.04829 2.50029 D18 -2.29307 0.00252 -0.01145 0.00947 -0.00101 -2.29409 D19 1.56755 -0.00405 -0.01354 -0.01767 -0.02932 1.53823 D20 -1.75521 -0.00503 0.03314 -0.09056 -0.05475 -1.80996 D21 -0.31369 0.00268 -0.00154 -0.00853 -0.00746 -0.32115 D22 -2.76944 -0.00940 0.01594 -0.06102 -0.04389 -2.81333 D23 0.19098 -0.01037 0.06263 -0.13391 -0.06932 0.12166 D24 1.63251 -0.00266 0.02794 -0.05188 -0.02204 1.61047 D25 -2.13660 0.01807 0.04173 0.01690 0.05796 -2.07865 D26 0.27961 -0.00959 0.00473 -0.05259 -0.04886 0.23075 D27 -0.40686 -0.00763 0.00451 -0.02688 -0.02189 -0.42875 D28 1.49515 -0.00365 0.01620 -0.03083 -0.01537 1.47978 D29 -1.02300 -0.00329 -0.00258 -0.05143 -0.05304 -1.07605 D30 0.65440 0.01081 -0.02429 0.06848 0.04331 0.69771 D31 -2.74993 0.00758 0.01165 0.01400 0.02544 -2.72449 D32 -0.89980 0.00521 0.00525 0.00823 0.01330 -0.88651 D33 2.81534 0.00596 -0.02636 0.05821 0.03109 2.84642 D34 -0.58899 0.00273 0.00958 0.00373 0.01321 -0.57578 D35 1.26114 0.00036 0.00317 -0.00205 0.00107 1.26221 D36 -1.42372 0.00193 -0.03038 0.04539 0.01489 -1.40883 D37 1.45514 -0.00130 0.00556 -0.00909 -0.00298 1.45216 D38 -2.97792 -0.00366 -0.00085 -0.01486 -0.01513 -2.99305 D39 -2.94344 -0.00594 -0.04723 0.04019 -0.00745 -2.95089 D40 0.24297 0.00205 -0.05099 0.07901 0.02829 0.27126 D41 0.00913 -0.00647 0.00164 -0.03593 -0.03354 -0.02441 D42 -3.08764 0.00152 -0.00212 0.00289 0.00219 -3.08545 D43 1.95558 0.00812 0.02930 -0.03031 -0.00011 1.95547 D44 -1.14119 0.01611 0.02555 0.00851 0.03562 -1.10557 D45 0.28746 -0.01182 -0.00044 -0.01950 -0.02171 0.26575 D46 0.77057 -0.00694 -0.01619 -0.02157 -0.03580 0.73477 D47 -1.21838 -0.00280 -0.01371 -0.00146 -0.01503 -1.23341 D48 2.84703 -0.00523 -0.00531 -0.02043 -0.02638 2.82065 D49 -1.69625 -0.00585 0.00992 -0.01692 -0.00901 -1.70526 D50 -1.21314 -0.00097 -0.00584 -0.01900 -0.02310 -1.23624 D51 3.08110 0.00317 -0.00335 0.00112 -0.00233 3.07877 D52 0.86332 0.00074 0.00505 -0.01785 -0.01368 0.84964 D53 2.47699 -0.01041 -0.00333 -0.02354 -0.03023 2.44676 D54 2.96010 -0.00553 -0.01908 -0.02562 -0.04432 2.91577 D55 0.97115 -0.00139 -0.01660 -0.00551 -0.02355 0.94760 D56 -1.24663 -0.00382 -0.00820 -0.02447 -0.03490 -1.28153 D57 2.90278 -0.00806 0.00297 -0.03673 -0.03460 2.86818 D58 -0.18453 0.00306 -0.01052 0.03690 0.02653 -0.15800 D59 -0.19477 -0.00008 -0.00075 0.00184 0.00122 -0.19355 D60 3.00110 0.01103 -0.01424 0.07547 0.06235 3.06345 D61 -0.28969 -0.01019 0.04700 -0.10895 -0.06211 -0.35180 D62 3.11782 -0.00631 0.01100 -0.05119 -0.04026 3.07756 D63 1.42887 -0.02208 -0.01291 -0.07503 -0.08921 1.33966 D64 2.90753 0.00098 0.03317 -0.03415 -0.00087 2.90667 D65 0.03186 0.00486 -0.00283 0.02361 0.02098 0.05284 D66 -1.65709 -0.01091 -0.02674 -0.00023 -0.02797 -1.68506 D67 0.99384 0.00539 0.00268 0.01075 0.01404 1.00788 D68 -1.02845 0.00773 0.02301 0.00732 0.03180 -0.99666 D69 -3.05061 0.00290 0.00111 0.00538 0.00774 -3.04287 D70 -1.14890 0.00271 0.00717 0.01017 0.01953 -1.12936 D71 3.11200 0.00505 0.02750 0.00674 0.03728 -3.13390 D72 1.08984 0.00022 0.00560 0.00480 0.01322 1.10307 D73 3.08310 -0.00027 -0.00221 -0.00232 -0.00443 3.07866 D74 1.06081 0.00207 0.01812 -0.00574 0.01332 1.07413 D75 -0.96135 -0.00276 -0.00378 -0.00768 -0.01074 -0.97209 D76 -2.06003 0.00314 -0.00021 0.03342 0.03231 -2.02772 D77 -0.01060 0.00146 0.00162 0.01517 0.01657 0.00597 D78 2.89229 -0.00457 0.04408 -0.03433 0.00833 2.90062 D79 1.36384 0.00137 -0.04923 0.02418 -0.02355 1.34029 D80 -2.86992 -0.00031 -0.04741 0.00593 -0.03929 -2.90921 D81 0.03297 -0.00634 -0.00494 -0.04357 -0.04753 -0.01456 D82 -0.98527 -0.02672 -0.00958 -0.09576 -0.11313 -1.09841 D83 0.04441 -0.00276 -0.00661 -0.03141 -0.03670 0.00772 D84 2.92423 0.00115 0.03924 -0.01902 0.01882 2.94304 D85 -0.92032 0.01711 -0.03944 0.04201 0.00431 -0.91602 D86 0.99504 0.00758 -0.07715 0.02988 -0.04499 0.95005 D87 -2.34280 0.00041 -0.04118 -0.02314 -0.06226 -2.40506 D88 0.07920 0.00499 0.00615 0.00425 0.01073 0.08992 D89 1.99456 -0.00454 -0.03156 -0.00787 -0.03857 1.95599 D90 -1.34328 -0.01171 0.00440 -0.06089 -0.05584 -1.39912 D91 -1.93974 0.00950 0.04117 0.01641 0.05697 -1.88277 D92 -0.02438 -0.00002 0.00347 0.00429 0.00768 -0.01670 D93 2.92097 -0.00720 0.03943 -0.04874 -0.00960 2.91137 D94 1.46742 0.01655 -0.00629 0.07449 0.06809 1.53550 D95 -2.90041 0.00702 -0.04399 0.06236 0.01880 -2.88161 D96 0.04494 -0.00015 -0.00803 0.00934 0.00152 0.04646 D97 1.95408 0.00970 -0.01506 0.00435 -0.00904 1.94504 D98 -1.28169 0.00972 0.00030 0.03508 0.03504 -1.24665 D99 0.05461 -0.00213 -0.00821 -0.02502 -0.03197 0.02264 D100 3.10203 -0.00211 0.00715 0.00571 0.01211 3.11414 D101 -2.91628 0.00425 -0.03881 0.02062 -0.01544 -2.93173 D102 0.13113 0.00427 -0.02345 0.05134 0.02864 0.15977 D103 -0.06165 0.00331 0.00932 0.03656 0.04369 -0.01796 D104 -3.11750 0.00334 -0.00464 0.00856 0.00357 -3.11393 Item Value Threshold Converged? Maximum Force 0.170688 0.000450 NO RMS Force 0.019378 0.000300 NO Maximum Displacement 0.288534 0.001800 NO RMS Displacement 0.065188 0.001200 NO Predicted change in Energy=-6.601699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683772 -1.273384 0.046668 2 1 0 -2.182615 -1.890760 0.777762 3 1 0 -0.568905 -1.283815 0.223215 4 6 0 -2.141209 0.153282 0.003969 5 1 0 -1.844039 0.678760 0.895698 6 1 0 -3.226647 0.214262 -0.026228 7 6 0 -1.504456 -1.897807 -1.308373 8 1 0 -1.490576 -2.968905 -1.312793 9 6 0 -1.593135 -1.237933 -2.470619 10 1 0 -1.627838 -1.762498 -3.402068 11 6 0 -1.540361 0.180701 -2.450398 12 1 0 -1.356674 0.717600 -3.356720 13 6 0 -1.589072 0.814697 -1.272031 14 1 0 -1.489694 1.881222 -1.250583 15 6 0 0.850627 -1.490488 0.592858 16 6 0 0.536593 -1.147188 -0.947710 17 6 0 0.560197 0.214924 -1.016398 18 6 0 0.832491 0.805634 0.313769 19 8 0 1.012521 -0.216907 1.234525 20 1 0 0.578899 -1.870195 -1.700556 21 1 0 0.589576 0.838919 -1.856400 22 8 0 1.155525 -2.565329 1.128294 23 8 0 0.948287 1.951737 0.619817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079119 0.000000 3 H 1.128807 1.811067 0.000000 4 C 1.498815 2.185996 2.141368 0.000000 5 H 2.134807 2.594412 2.435139 1.076855 0.000000 6 H 2.144497 2.483449 3.061054 1.087569 1.725489 7 C 1.502729 2.193607 1.896841 2.516876 3.407630 8 H 2.181800 2.451884 2.459335 3.450397 4.278765 9 C 2.519167 3.365360 2.882342 2.891271 3.881849 10 H 3.483697 4.218437 3.806988 3.941428 4.947452 11 C 2.893142 3.889018 3.199491 2.526993 3.396564 12 H 3.956521 4.957788 4.176384 3.496882 4.280432 13 C 2.471440 3.445786 2.771327 1.539643 2.186901 14 H 3.416440 4.338452 3.610733 2.232521 2.485558 15 C 2.601660 3.065121 1.481358 3.464080 3.472545 16 C 2.436130 3.305185 1.616124 3.125306 3.521313 17 C 2.894920 3.895629 2.248940 2.888345 3.106703 18 C 3.274941 4.071449 2.517521 3.060136 2.741998 19 O 3.130039 3.635837 2.159155 3.405484 3.012799 20 H 2.920386 3.710585 2.315640 3.794581 4.371308 21 H 3.640274 4.698404 3.189495 3.374649 3.677251 22 O 3.301613 3.423609 2.331331 4.418530 4.424432 23 O 4.202099 4.959060 3.595548 3.627491 3.081179 6 7 8 9 10 6 H 0.000000 7 C 3.011756 0.000000 8 H 3.847304 1.071197 0.000000 9 C 3.279067 1.339445 2.085029 0.000000 10 H 4.226118 2.101688 2.416471 1.069566 0.000000 11 C 2.953183 2.371858 3.349126 1.419759 2.165491 12 H 3.852574 3.325345 4.217332 2.159907 2.495290 13 C 2.143408 2.714067 3.785103 2.376955 3.343724 14 H 2.700889 3.779500 4.850526 3.350867 4.233753 15 C 4.462466 3.054015 3.361318 3.926913 4.709163 16 C 4.106659 2.204402 2.749792 2.619776 3.329751 17 C 3.914156 2.968446 3.798722 2.976976 3.793299 18 C 4.116056 3.924444 4.721175 4.220502 5.143536 19 O 4.443642 3.953091 4.508638 4.643278 5.555029 20 H 4.650861 2.120126 2.374921 2.389661 2.788625 21 H 4.278233 3.489265 4.372878 3.074866 3.751451 22 O 5.316247 3.668573 3.622655 4.719034 5.377344 23 O 4.567960 4.955084 5.822006 5.116992 6.050415 11 12 13 14 15 11 C 0.000000 12 H 1.069309 0.000000 13 C 1.338982 2.099849 0.000000 14 H 2.081801 2.409880 1.071360 0.000000 15 C 4.215579 5.034581 3.839768 4.499311 0.000000 16 C 2.887057 3.586813 2.910778 3.656342 1.609293 17 C 2.543594 3.066625 2.245982 2.652064 2.362728 18 C 3.696159 4.274656 2.894618 2.999438 2.313092 19 O 4.500440 5.250326 3.757036 4.103534 1.435254 20 H 3.042975 3.631254 3.477409 4.307514 2.340462 21 H 2.307101 2.460400 2.255789 2.403492 3.390154 22 O 5.255047 6.099518 4.971815 5.694564 1.238926 23 O 4.330838 4.759074 3.363055 3.073617 3.443715 16 17 18 19 20 16 C 0.000000 17 C 1.364046 0.000000 18 C 2.343586 1.480684 0.000000 19 O 2.419521 2.336178 1.387730 0.000000 20 H 1.044656 2.194571 3.358850 3.396482 0.000000 21 H 2.184752 1.046822 2.183975 3.293550 2.713614 22 O 2.589207 3.561450 3.482987 2.355169 2.969529 23 O 3.497137 2.417506 1.191900 2.254997 4.486396 21 22 23 21 H 0.000000 22 O 4.562631 0.000000 23 O 2.738373 4.550317 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 0.693699 0.869912 1.218991 2 1 0 0.571967 1.533513 2.061198 3 1 0 -0.234208 0.881514 0.576293 4 6 0 1.004421 -0.552944 1.573080 5 1 0 0.156294 -1.027270 2.037098 6 1 0 1.808369 -0.606603 2.303557 7 6 0 1.520019 1.411688 0.086795 8 1 0 1.550298 2.480503 0.022126 9 6 0 2.362591 0.685064 -0.658995 10 1 0 3.048196 1.153957 -1.332833 11 6 0 2.261104 -0.730286 -0.612094 12 1 0 2.734454 -1.321293 -1.367126 13 6 0 1.461785 -1.293137 0.302870 14 1 0 1.337989 -2.357319 0.301424 15 6 0 -1.508834 1.097888 -0.146848 16 6 0 -0.231356 0.666794 -1.025502 17 6 0 -0.248471 -0.697145 -1.025382 18 6 0 -1.383179 -1.210481 -0.224540 19 8 0 -2.112709 -0.136859 0.266294 20 1 0 0.282293 1.343688 -1.633189 21 1 0 0.287752 -1.369896 -1.621795 22 8 0 -2.061194 2.199919 -0.022899 23 8 0 -1.717856 -2.337423 -0.028022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351132 0.8851136 0.6629234 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.4177311417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.474006544 A.U. after 16 cycles Convg = 0.4494D-08 -V/T = 2.0013 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 0.037349393 -0.009481934 0.021854343 2 1 -0.005371965 -0.001560667 -0.004386731 3 1 -0.115645443 0.010852910 0.047181342 4 6 -0.003016997 0.007175480 -0.013563993 5 1 0.004148756 0.003263253 0.001768689 6 1 -0.000946438 0.000180486 -0.004207268 7 6 -0.047728441 -0.019952396 -0.019049044 8 1 0.005252488 -0.003504857 -0.000979689 9 6 -0.022052350 0.003800931 -0.002342712 10 1 0.006306289 -0.001457922 -0.001971423 11 6 -0.027017467 -0.003932083 -0.005514105 12 1 0.000690182 0.002083841 -0.001952657 13 6 -0.024192352 0.014233219 0.008177684 14 1 0.001555839 0.002651155 0.001557895 15 6 0.076276201 -0.043446445 0.001928320 16 6 0.088790420 0.030158788 0.019149922 17 6 0.019665506 -0.032202429 0.009878615 18 6 0.010702610 0.002745094 -0.001643720 19 8 -0.015916481 -0.033745099 -0.012767469 20 1 0.025031539 -0.005372014 -0.003010182 21 1 0.016248982 0.002199325 -0.005623095 22 8 -0.027005665 0.075290927 -0.034478327 23 8 -0.003124606 0.000020439 -0.000006397 ------------------------------------------------------------------- Cartesian Forces: Max 0.115645443 RMS 0.027436333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.086866113 RMS 0.011290441 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.06D-02 DEPred=-6.60D-02 R= 1.22D+00 SS= 1.41D+00 RLast= 5.74D-01 DXNew= 8.4853D-01 1.7219D+00 Trust test= 1.22D+00 RLast= 5.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01078 0.01328 0.01813 0.02009 Eigenvalues --- 0.02148 0.02408 0.02568 0.02620 0.02796 Eigenvalues --- 0.03226 0.03395 0.03715 0.03926 0.04101 Eigenvalues --- 0.04367 0.04765 0.04960 0.05327 0.06102 Eigenvalues --- 0.06733 0.06912 0.07695 0.07815 0.07944 Eigenvalues --- 0.08688 0.09594 0.10129 0.11453 0.12086 Eigenvalues --- 0.13146 0.14930 0.15819 0.15953 0.15969 Eigenvalues --- 0.18085 0.19328 0.23774 0.24627 0.24967 Eigenvalues --- 0.25782 0.26684 0.29053 0.31874 0.32918 Eigenvalues --- 0.33395 0.34089 0.34321 0.35062 0.35069 Eigenvalues --- 0.35075 0.35185 0.35725 0.39472 0.42832 Eigenvalues --- 0.44278 0.48679 0.49139 0.56787 0.93282 Eigenvalues --- 1.059041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.29945675D-02 EMin= 1.02316533D-02 Quartic linear search produced a step of 0.59844. Iteration 1 RMS(Cart)= 0.05076090 RMS(Int)= 0.00364121 Iteration 2 RMS(Cart)= 0.00251646 RMS(Int)= 0.00168252 Iteration 3 RMS(Cart)= 0.00001667 RMS(Int)= 0.00168241 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168241 Iteration 1 RMS(Cart)= 0.00005136 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00002963 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00003193 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00003293 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03924 0.00040 0.01092 -0.01145 -0.00053 2.03871 R2 2.13314 -0.02578 -0.09118 -0.09175 -0.18253 1.95061 R3 2.83235 0.00827 0.06373 -0.02741 0.03572 2.86807 R4 2.83975 0.01821 0.08531 -0.01019 0.07307 2.91282 R5 2.79936 0.03731 -0.09296 0.24438 0.15608 2.95544 R6 3.05403 0.03997 0.04438 0.18387 0.22729 3.28132 R7 2.03496 0.00420 0.03167 -0.01749 0.01418 2.04914 R8 2.05521 0.00107 0.01291 -0.01060 0.00231 2.05752 R9 2.90950 -0.00350 -0.01095 -0.00559 -0.01718 2.89233 R10 2.02427 0.00358 0.01982 -0.00801 0.01181 2.03608 R11 2.53118 0.00736 0.02982 -0.01070 0.02123 2.55241 R12 4.16572 0.06052 0.00000 0.00000 0.00000 4.16571 R13 2.02119 0.00223 0.01590 -0.00952 0.00638 2.02756 R14 2.68296 0.00422 0.05745 -0.06328 -0.00321 2.67975 R15 2.02070 0.00282 0.01447 -0.00578 0.00869 2.02939 R16 2.53031 0.00963 0.03127 -0.01544 0.01614 2.54645 R17 2.02458 0.00281 0.01688 -0.00801 0.00887 2.03345 R18 4.24429 0.04620 0.00000 0.00000 0.00000 4.24429 R19 3.04112 -0.02412 -0.06752 -0.03169 -0.10091 2.94022 R20 2.71224 -0.03194 -0.07265 -0.02885 -0.10111 2.61112 R21 2.34123 -0.08687 -0.08449 -0.03618 -0.12067 2.22056 R22 2.57767 -0.01703 -0.04057 0.01129 -0.03144 2.54623 R23 1.97411 0.00690 0.04916 -0.02761 0.02155 1.99566 R24 2.79809 -0.00540 -0.01342 0.00447 -0.00948 2.78860 R25 1.97821 0.00628 0.04505 -0.02559 0.01945 1.99766 R26 2.62243 -0.00142 -0.00574 0.00272 -0.00328 2.61915 R27 2.25237 -0.00029 -0.00319 0.00156 -0.00163 2.25074 A1 1.92337 -0.00102 -0.00697 0.02680 0.01963 1.94299 A2 2.00732 0.00612 0.02557 0.00880 0.03342 2.04073 A3 2.01345 -0.00229 -0.00189 -0.00650 -0.00725 2.00620 A4 1.89092 -0.00153 -0.00770 0.01906 0.01128 1.90220 A5 1.59013 0.00474 0.00845 -0.04074 -0.03379 1.55635 A6 1.98915 -0.00637 -0.02256 -0.01162 -0.03466 1.95449 A7 2.97860 0.00936 0.01014 0.08409 0.09073 3.06933 A8 2.16699 0.01916 0.01082 0.03792 0.04726 2.21425 A9 1.93550 -0.00287 -0.01311 -0.00417 -0.01555 1.91995 A10 1.93774 0.00116 0.01764 0.00023 0.01799 1.95573 A11 1.89977 0.00549 0.02268 0.00216 0.02357 1.92334 A12 1.84528 0.00265 0.01337 0.00954 0.02208 1.86737 A13 1.95810 -0.00171 -0.01037 -0.00216 -0.01262 1.94548 A14 1.88684 -0.00494 -0.03095 -0.00556 -0.03612 1.85072 A15 2.00507 -0.00107 0.00019 -0.00900 -0.00961 1.99546 A16 2.17708 0.00044 -0.00062 -0.00201 -0.00533 2.17176 A17 1.39130 -0.00735 -0.02509 0.05623 0.03121 1.42250 A18 2.08275 0.00022 -0.00209 0.00060 -0.00053 2.08221 A19 1.90621 -0.00230 -0.00194 -0.04284 -0.04512 1.86108 A20 1.60632 0.01065 0.03717 0.03254 0.07000 1.67631 A21 2.11319 0.00034 -0.00101 -0.00420 -0.00526 2.10793 A22 2.06853 -0.00160 -0.00848 0.01009 -0.00008 2.06845 A23 2.09863 0.00099 0.00832 -0.00876 -0.00080 2.09784 A24 2.08980 -0.00054 -0.00084 0.00115 0.00034 2.09014 A25 2.07636 0.00208 0.01058 -0.00931 -0.00287 2.07349 A26 2.11113 -0.00202 -0.01248 0.00324 -0.00935 2.10177 A27 2.14003 -0.00270 -0.00769 -0.01531 -0.02527 2.11477 A28 2.03122 -0.00025 -0.00479 0.00090 -0.00427 2.02694 A29 1.70533 -0.00659 -0.03133 0.02933 -0.00072 1.70460 A30 2.07784 0.00174 0.00958 -0.00030 0.00941 2.08725 A31 1.50967 0.01126 0.03285 0.03497 0.06776 1.57743 A32 1.74649 -0.00051 0.01029 -0.01373 -0.00492 1.74157 A33 1.66679 -0.00142 -0.01645 -0.02874 -0.05147 1.61532 A34 2.05410 -0.01009 -0.03393 -0.04025 -0.07597 1.97813 A35 1.83454 0.00590 0.02750 0.00861 0.03827 1.87281 A36 2.27420 -0.00164 -0.00142 -0.00240 -0.00499 2.26921 A37 2.15179 -0.00367 -0.01786 0.00464 -0.01884 2.13296 A38 0.99608 -0.01483 0.00502 -0.05825 -0.05026 0.94582 A39 1.70393 -0.00112 -0.00404 -0.00700 -0.01146 1.69248 A40 2.08441 -0.00012 0.02338 0.01960 0.04473 2.12915 A41 1.83865 -0.00229 -0.02431 0.01943 -0.00598 1.83267 A42 1.92603 -0.00546 0.00142 -0.03901 -0.03746 1.88857 A43 1.24920 0.01189 0.02433 0.08465 0.10831 1.35751 A44 1.83159 0.00071 -0.00019 -0.00370 -0.00570 1.82590 A45 2.13453 0.00012 -0.00342 -0.01146 -0.01416 2.12037 A46 2.28383 -0.00239 0.00216 -0.00498 -0.00461 2.27922 A47 1.82951 0.00468 0.02998 0.01581 0.04448 1.87399 A48 1.74334 -0.00733 -0.03641 -0.01978 -0.05535 1.68799 A49 1.34523 0.00587 0.01220 0.04737 0.06109 1.40632 A50 1.93513 0.00020 -0.00710 0.00202 -0.00365 1.93147 A51 2.26027 -0.00181 -0.00155 -0.00435 -0.01091 2.24936 A52 2.06905 0.00068 0.00679 -0.00815 -0.00009 2.06896 A53 1.90281 -0.00924 -0.00504 -0.01900 -0.02694 1.87587 A54 2.25512 0.00409 0.00284 0.00772 0.01133 2.26645 A55 2.12417 0.00515 0.00383 0.01208 0.01668 2.14085 A56 1.92045 0.00243 -0.01416 0.01244 -0.00393 1.91652 D1 0.27343 0.00182 0.00542 0.00114 0.00530 0.27873 D2 2.59035 0.00208 0.00134 -0.01024 -0.00809 2.58226 D3 2.48347 0.00781 0.02766 0.04412 0.07155 2.55503 D4 -1.48279 0.00807 0.02358 0.03275 0.05817 -1.42462 D5 -1.77944 0.00252 0.00531 0.01979 0.02376 -1.75569 D6 0.53748 0.00278 0.00123 0.00841 0.01037 0.54785 D7 1.20216 0.00384 0.01717 0.04927 0.06715 1.26931 D8 -0.84389 0.00163 -0.00235 0.03991 0.03825 -0.80563 D9 -2.91882 0.00355 0.01128 0.04525 0.05685 -2.86198 D10 -0.95833 0.00201 0.01413 -0.00709 0.00568 -0.95265 D11 -3.00437 -0.00020 -0.00539 -0.01645 -0.02321 -3.02759 D12 1.20387 0.00173 0.00824 -0.01111 -0.00462 1.19925 D13 -2.69964 -0.00013 0.01786 0.03567 0.05345 -2.64619 D14 1.53750 -0.00234 -0.00167 0.02631 0.02456 1.56206 D15 -0.53744 -0.00041 0.01197 0.03165 0.04315 -0.49429 D16 -0.43470 -0.00366 -0.01368 -0.04289 -0.05627 -0.49096 D17 2.50029 -0.00589 -0.02890 -0.10105 -0.12911 2.37118 D18 -2.29409 0.00199 -0.00061 -0.02025 -0.02042 -2.31451 D19 1.53823 -0.00284 -0.01754 -0.03541 -0.05298 1.48525 D20 -1.80996 -0.00507 -0.03276 -0.09357 -0.12583 -1.93579 D21 -0.32115 0.00281 -0.00447 -0.01277 -0.01714 -0.33829 D22 -2.81333 -0.00344 -0.02627 -0.03608 -0.06147 -2.87481 D23 0.12166 -0.00568 -0.04148 -0.09424 -0.13432 -0.01266 D24 1.61047 0.00220 -0.01319 -0.01345 -0.02563 1.58484 D25 -2.07865 0.00669 0.03469 -0.01181 0.01589 -2.06275 D26 0.23075 -0.00529 -0.02924 -0.05325 -0.07882 0.15194 D27 -0.42875 -0.00277 -0.01310 -0.02242 -0.03694 -0.46569 D28 1.47978 -0.00730 -0.00920 -0.05956 -0.07006 1.40972 D29 -1.07605 -0.00200 -0.03174 -0.06453 -0.09957 -1.17562 D30 0.69771 0.00682 0.02592 0.06327 0.08711 0.78482 D31 -2.72449 0.00225 0.01522 0.00419 0.01838 -2.70611 D32 -0.88651 -0.00204 0.00796 0.00483 0.01117 -0.87534 D33 2.84642 0.00591 0.01860 0.05804 0.07533 2.92175 D34 -0.57578 0.00134 0.00791 -0.00104 0.00660 -0.56918 D35 1.26221 -0.00295 0.00064 -0.00040 -0.00061 1.26160 D36 -1.40883 0.00513 0.00891 0.06503 0.07357 -1.33526 D37 1.45216 0.00056 -0.00178 0.00595 0.00483 1.45699 D38 -2.99305 -0.00372 -0.00905 0.00658 -0.00237 -2.99542 D39 -2.95089 -0.00091 -0.00446 0.02932 0.02515 -2.92574 D40 0.27126 0.00287 0.01693 0.07058 0.08778 0.35903 D41 -0.02441 -0.00337 -0.02007 -0.03229 -0.05208 -0.07649 D42 -3.08545 0.00041 0.00131 0.00897 0.01055 -3.07491 D43 1.95547 0.00066 -0.00007 -0.06231 -0.06108 1.89439 D44 -1.10557 0.00444 0.02132 -0.02104 0.00155 -1.10402 D45 0.26575 -0.00656 -0.01299 -0.00716 -0.02004 0.24571 D46 0.73477 -0.00546 -0.02143 -0.01224 -0.03755 0.69721 D47 -1.23341 -0.00263 -0.00899 -0.00033 -0.01185 -1.24526 D48 2.82065 -0.00330 -0.01579 -0.01810 -0.03452 2.78613 D49 -1.70526 -0.00333 -0.00539 -0.01671 -0.02062 -1.72588 D50 -1.23624 -0.00223 -0.01383 -0.02179 -0.03814 -1.27438 D51 3.07877 0.00061 -0.00139 -0.00987 -0.01244 3.06633 D52 0.84964 -0.00007 -0.00819 -0.02764 -0.03511 0.81454 D53 2.44676 -0.00759 -0.01809 -0.02031 -0.03697 2.40979 D54 2.91577 -0.00649 -0.02652 -0.02539 -0.05448 2.86129 D55 0.94760 -0.00366 -0.01409 -0.01347 -0.02878 0.91882 D56 -1.28153 -0.00433 -0.02089 -0.03124 -0.05145 -1.33298 D57 2.86818 -0.00243 -0.02071 -0.01874 -0.03931 2.82887 D58 -0.15800 0.00243 0.01588 0.02894 0.04588 -0.11211 D59 -0.19355 0.00134 0.00073 0.02196 0.02315 -0.17040 D60 3.06345 0.00620 0.03731 0.06964 0.10835 -3.11138 D61 -0.35180 -0.00655 -0.03717 -0.09230 -0.12902 -0.48082 D62 3.07756 -0.00153 -0.02410 -0.03182 -0.05562 3.02194 D63 1.33966 -0.00723 -0.05339 -0.03544 -0.08906 1.25059 D64 2.90667 -0.00173 -0.00052 -0.04387 -0.04391 2.86275 D65 0.05284 0.00329 0.01255 0.01662 0.02950 0.08233 D66 -1.68506 -0.00241 -0.01674 0.01300 -0.00395 -1.68902 D67 1.00788 0.00247 0.00840 -0.00973 -0.00211 1.00577 D68 -0.99666 0.00350 0.01903 -0.00952 0.01010 -0.98656 D69 -3.04287 0.00111 0.00463 -0.00816 -0.00168 -3.04455 D70 -1.12936 0.00391 0.01169 0.00108 0.01384 -1.11552 D71 -3.13390 0.00495 0.02231 0.00129 0.02605 -3.10785 D72 1.10307 0.00255 0.00791 0.00265 0.01427 1.11734 D73 3.07866 0.00025 -0.00265 -0.00414 -0.00799 3.07067 D74 1.07413 0.00129 0.00797 -0.00393 0.00421 1.07834 D75 -0.97209 -0.00110 -0.00643 -0.00256 -0.00756 -0.97965 D76 -2.02772 0.00851 0.01934 0.07653 0.09601 -1.93171 D77 0.00597 0.00169 0.00992 0.03949 0.04922 0.05519 D78 2.90062 -0.00433 0.00498 -0.03412 -0.02700 2.87362 D79 1.34029 0.00589 -0.01409 0.02216 0.00734 1.34763 D80 -2.90921 -0.00093 -0.02351 -0.01488 -0.03945 -2.94866 D81 -0.01456 -0.00696 -0.02844 -0.08849 -0.11566 -0.13022 D82 -1.09841 -0.01649 -0.06770 -0.07853 -0.14109 -1.23950 D83 0.00772 -0.00171 -0.02196 -0.04887 -0.07166 -0.06395 D84 2.94304 0.00089 0.01126 -0.00055 0.00999 2.95304 D85 -0.91602 0.01610 0.00258 0.06277 0.06314 -0.85288 D86 0.95005 0.01007 -0.02692 0.04859 0.01945 0.96950 D87 -2.40506 0.00500 -0.03726 -0.01121 -0.05048 -2.45554 D88 0.08992 0.00026 0.00642 0.00099 0.00891 0.09884 D89 1.95599 -0.00577 -0.02308 -0.01319 -0.03478 1.92122 D90 -1.39912 -0.01084 -0.03342 -0.07299 -0.10470 -1.50382 D91 -1.88277 0.00499 0.03409 -0.00211 0.03457 -1.84820 D92 -0.01670 -0.00104 0.00459 -0.01629 -0.00912 -0.02583 D93 2.91137 -0.00612 -0.00575 -0.07609 -0.07904 2.83232 D94 1.53550 0.01116 0.04075 0.08164 0.12251 1.65802 D95 -2.88161 0.00513 0.01125 0.06746 0.07882 -2.80279 D96 0.04646 0.00006 0.00091 0.00765 0.00890 0.05536 D97 1.94504 0.00174 -0.00541 -0.00473 -0.01120 1.93384 D98 -1.24665 0.00174 0.02097 0.01413 0.03443 -1.21222 D99 0.02264 -0.00012 -0.01913 -0.01377 -0.03400 -0.01136 D100 3.11414 -0.00012 0.00725 0.00508 0.01163 3.12577 D101 -2.93173 0.00467 -0.00924 0.03832 0.02922 -2.90251 D102 0.15977 0.00466 0.01714 0.05717 0.07485 0.23462 D103 -0.01796 0.00126 0.02615 0.04109 0.06674 0.04879 D104 -3.11393 0.00126 0.00213 0.02398 0.02520 -3.08873 Item Value Threshold Converged? Maximum Force 0.086866 0.000450 NO RMS Force 0.009493 0.000300 NO Maximum Displacement 0.305324 0.001800 NO RMS Displacement 0.051394 0.001200 NO Predicted change in Energy=-4.437193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681203 -1.277646 0.089767 2 1 0 -2.213999 -1.907711 0.784778 3 1 0 -0.662591 -1.317273 0.252027 4 6 0 -2.112332 0.175345 0.009656 5 1 0 -1.789550 0.707559 0.897574 6 1 0 -3.194782 0.278091 -0.047016 7 6 0 -1.460091 -1.891756 -1.306616 8 1 0 -1.409090 -2.967959 -1.315265 9 6 0 -1.640779 -1.229167 -2.469655 10 1 0 -1.663544 -1.756210 -3.403951 11 6 0 -1.623209 0.188659 -2.450790 12 1 0 -1.474474 0.732057 -3.365050 13 6 0 -1.559045 0.821383 -1.262784 14 1 0 -1.433373 1.889734 -1.235864 15 6 0 0.863229 -1.470632 0.559117 16 6 0 0.589159 -1.165889 -0.941826 17 6 0 0.579379 0.179249 -1.019385 18 6 0 0.789178 0.779216 0.312386 19 8 0 0.914675 -0.259214 1.221721 20 1 0 0.740469 -1.896170 -1.689526 21 1 0 0.679716 0.795436 -1.872463 22 8 0 1.132103 -2.485314 1.087244 23 8 0 0.855881 1.924737 0.631619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078839 0.000000 3 H 1.032216 1.743361 0.000000 4 C 1.517720 2.224921 2.094851 0.000000 5 H 2.146003 2.651890 2.405558 1.084360 0.000000 6 H 2.174845 2.536050 3.007757 1.088792 1.746817 7 C 1.541398 2.223187 1.842663 2.535921 3.423950 8 H 2.214795 2.486399 2.395502 3.482861 4.307068 9 C 2.560201 3.373475 2.893470 2.888252 3.887322 10 H 3.526387 4.227458 3.815855 3.947788 4.958745 11 C 2.933913 3.900346 3.239728 2.508628 3.392413 12 H 4.002175 4.973564 4.235818 3.479286 4.274322 13 C 2.500048 3.474109 2.769861 1.530554 2.175600 14 H 3.442530 4.371837 3.618400 2.225182 2.464946 15 C 2.594546 3.116295 1.563953 3.444577 3.449102 16 C 2.496241 3.374783 1.736399 3.162638 3.542804 17 C 2.909123 3.925987 2.323479 2.881709 3.092842 18 C 3.222270 4.057316 2.550793 2.979105 2.645264 19 O 3.009503 3.563294 2.132502 3.289485 2.890079 20 H 3.068054 3.853725 2.464413 3.913677 4.457969 21 H 3.704316 4.768807 3.283106 3.423801 3.711886 22 O 3.219955 3.409033 2.298441 4.332050 4.332028 23 O 4.121366 4.912767 3.600065 3.501071 2.924134 6 7 8 9 10 6 H 0.000000 7 C 3.050243 0.000000 8 H 3.915864 1.077446 0.000000 9 C 3.248990 1.350678 2.099927 0.000000 10 H 4.213323 2.111535 2.428105 1.072940 0.000000 11 C 2.873320 2.379888 3.361474 1.418061 2.166255 12 H 3.764956 3.334928 4.230368 2.162357 2.495743 13 C 2.109241 2.715296 3.792671 2.380751 3.352537 14 H 2.667080 3.782246 4.858403 3.360477 4.248116 15 C 4.460144 3.009339 3.304350 3.937235 4.708720 16 C 4.147768 2.204401 2.716600 2.703866 3.388984 17 C 3.898662 2.920788 3.734498 3.002669 3.803007 18 C 4.031406 3.848957 4.639284 4.204527 5.124002 19 O 4.334285 3.833692 4.378754 4.593192 5.503186 20 H 4.786591 2.233631 2.430928 2.593036 2.956031 21 H 4.314121 3.481373 4.340129 3.136934 3.787772 22 O 5.257840 3.578037 3.530249 4.681700 5.340231 23 O 4.424913 4.866836 5.732270 5.079205 6.015205 11 12 13 14 15 11 C 0.000000 12 H 1.073906 0.000000 13 C 1.347521 2.105861 0.000000 14 H 2.098985 2.423909 1.076054 0.000000 15 C 4.242070 5.071072 3.800009 4.448415 0.000000 16 C 3.001058 3.705779 2.943985 3.676130 1.555895 17 C 2.626862 3.166394 2.245982 2.650244 2.300945 18 C 3.715308 4.318550 2.827913 2.927467 2.264548 19 O 4.486511 5.265844 3.668753 4.021322 1.381748 20 H 3.242377 3.823732 3.585382 4.389131 2.291844 21 H 2.450736 2.621520 2.320438 2.463309 3.328862 22 O 5.221069 6.080184 4.868177 5.578489 1.175070 23 O 4.319849 4.777698 3.261598 2.954556 3.396151 16 17 18 19 20 16 C 0.000000 17 C 1.347408 0.000000 18 C 2.323034 1.475666 0.000000 19 O 2.368323 2.308079 1.385993 0.000000 20 H 1.056059 2.186871 3.341813 3.344448 0.000000 21 H 2.172805 1.057116 2.187649 3.277417 2.698499 22 O 2.480483 3.441408 3.372708 2.240732 2.865471 23 O 3.478338 2.418469 1.191040 2.263033 4.472177 21 22 23 21 H 0.000000 22 O 4.441603 0.000000 23 O 2.752595 4.442121 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 0.627128 0.851838 1.267874 2 1 0 0.538203 1.499872 2.125801 3 1 0 -0.217720 0.894109 0.676339 4 6 0 0.969067 -0.602106 1.537313 5 1 0 0.111572 -1.112333 1.961822 6 1 0 1.785490 -0.704741 2.250325 7 6 0 1.447726 1.430429 0.098362 8 1 0 1.434710 2.506006 0.036267 9 6 0 2.374406 0.739135 -0.599998 10 1 0 3.048175 1.242613 -1.266140 11 6 0 2.325385 -0.677796 -0.571688 12 1 0 2.844280 -1.244155 -1.322194 13 6 0 1.443931 -1.280617 0.250175 14 1 0 1.317282 -2.348130 0.202554 15 6 0 -1.526171 1.053006 -0.165480 16 6 0 -0.291805 0.711099 -1.048799 17 6 0 -0.253003 -0.635547 -1.072223 18 6 0 -1.338519 -1.202218 -0.248738 19 8 0 -2.043160 -0.141486 0.298350 20 1 0 0.130500 1.422189 -1.705510 21 1 0 0.257034 -1.273071 -1.743728 22 8 0 -2.069658 2.080238 0.008316 23 8 0 -1.626980 -2.339464 -0.043707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597956 0.8999795 0.6798449 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5914932225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.518462410 A.U. after 15 cycles Convg = 0.7110D-08 -V/T = 2.0008 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 -0.011990254 -0.007110119 -0.020519962 2 1 -0.006606164 0.001260897 -0.004409689 3 1 -0.040129634 0.012928750 0.057598795 4 6 -0.002682048 0.003171332 -0.001392177 5 1 -0.000439446 0.000679128 -0.001992423 6 1 0.000783982 -0.002753363 0.000847798 7 6 -0.046083911 -0.016514684 -0.008756941 8 1 0.005301501 0.001474139 -0.001028495 9 6 -0.012394116 0.003566185 0.001149291 10 1 0.004402938 0.000327868 -0.000055767 11 6 -0.009443170 -0.005077822 -0.003551604 12 1 -0.001289310 -0.000332617 0.000167641 13 6 -0.015971024 0.011521018 0.004564066 14 1 0.000862951 -0.001186351 0.000572061 15 6 0.037821480 0.008388332 -0.033145536 16 6 0.056117016 0.002934300 0.007723757 17 6 0.013438442 0.003350875 -0.009042944 18 6 0.003564065 0.006589101 0.000020349 19 8 -0.005189978 0.005068567 -0.000739631 20 1 0.016617919 0.000950308 -0.000027281 21 1 0.010481316 -0.001100467 -0.000687860 22 8 0.003242069 -0.028243392 0.011577717 23 8 -0.000414623 0.000108016 0.001128838 ------------------------------------------------------------------- Cartesian Forces: Max 0.057598795 RMS 0.015497596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049788045 RMS 0.006343514 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.45D-02 DEPred=-4.44D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 7.37D-01 DXNew= 1.4270D+00 2.2112D+00 Trust test= 1.00D+00 RLast= 7.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01075 0.01328 0.01781 0.02009 Eigenvalues --- 0.02244 0.02391 0.02534 0.02637 0.02799 Eigenvalues --- 0.03190 0.03495 0.03692 0.03807 0.04153 Eigenvalues --- 0.04378 0.04779 0.04990 0.05340 0.06070 Eigenvalues --- 0.06664 0.06850 0.07640 0.07805 0.07960 Eigenvalues --- 0.08519 0.09166 0.09973 0.11092 0.12540 Eigenvalues --- 0.12984 0.14934 0.15570 0.15854 0.15943 Eigenvalues --- 0.18370 0.19696 0.23704 0.24903 0.25034 Eigenvalues --- 0.26055 0.27789 0.29368 0.32004 0.33101 Eigenvalues --- 0.33479 0.34091 0.34368 0.35062 0.35072 Eigenvalues --- 0.35076 0.35231 0.35726 0.39377 0.42911 Eigenvalues --- 0.44710 0.48977 0.51235 0.56714 1.04267 Eigenvalues --- 1.059091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26834126D-02 EMin= 1.00361074D-02 Quartic linear search produced a step of 0.26129. Iteration 1 RMS(Cart)= 0.00402796 RMS(Int)= 0.04261656 Iteration 2 RMS(Cart)= 0.00044788 RMS(Int)= 0.04212086 Iteration 3 RMS(Cart)= 0.00043599 RMS(Int)= 0.04163861 Iteration 4 RMS(Cart)= 0.00042466 RMS(Int)= 0.04116918 Iteration 5 RMS(Cart)= 0.00041384 RMS(Int)= 0.04071198 Iteration 6 RMS(Cart)= 0.00040351 RMS(Int)= 0.04026648 Iteration 7 RMS(Cart)= 0.00039364 RMS(Int)= 0.03983214 Iteration 8 RMS(Cart)= 0.00038419 RMS(Int)= 0.03940850 Iteration 9 RMS(Cart)= 0.00037514 RMS(Int)= 0.03899510 Iteration 10 RMS(Cart)= 0.00036646 RMS(Int)= 0.03859152 Iteration 11 RMS(Cart)= 0.00035814 RMS(Int)= 0.03819735 Iteration 12 RMS(Cart)= 0.00035015 RMS(Int)= 0.03781222 Iteration 13 RMS(Cart)= 0.00034248 RMS(Int)= 0.03743577 Iteration 14 RMS(Cart)= 0.00033510 RMS(Int)= 0.03706767 Iteration 15 RMS(Cart)= 0.00032801 RMS(Int)= 0.03670759 Iteration 16 RMS(Cart)= 0.00032117 RMS(Int)= 0.03635525 Iteration 17 RMS(Cart)= 0.00031459 RMS(Int)= 0.03601035 Iteration 18 RMS(Cart)= 0.00030825 RMS(Int)= 0.03567263 Iteration 19 RMS(Cart)= 0.00030213 RMS(Int)= 0.03534183 Iteration 20 RMS(Cart)= 0.00029623 RMS(Int)= 0.03501771 Iteration 21 RMS(Cart)= 0.00029053 RMS(Int)= 0.03470004 Iteration 22 RMS(Cart)= 0.00028503 RMS(Int)= 0.03438859 Iteration 23 RMS(Cart)= 0.00027971 RMS(Int)= 0.03408317 Iteration 24 RMS(Cart)= 0.00027456 RMS(Int)= 0.03378356 Iteration 25 RMS(Cart)= 0.00026959 RMS(Int)= 0.03348959 Iteration 26 RMS(Cart)= 0.00026446 RMS(Int)= 0.03320135 Iteration 27 RMS(Cart)= 0.00025876 RMS(Int)= 0.03291930 Iteration 28 RMS(Cart)= 0.00025327 RMS(Int)= 0.03264323 Iteration 29 RMS(Cart)= 0.00024796 RMS(Int)= 0.03237293 Iteration 30 RMS(Cart)= 0.00024284 RMS(Int)= 0.03210820 Iteration 31 RMS(Cart)= 0.00023788 RMS(Int)= 0.03184886 Iteration 32 RMS(Cart)= 0.00023310 RMS(Int)= 0.03159474 Iteration 33 RMS(Cart)= 0.00022846 RMS(Int)= 0.03134565 Iteration 34 RMS(Cart)= 0.00022398 RMS(Int)= 0.03110143 Iteration 35 RMS(Cart)= 0.00021964 RMS(Int)= 0.03086194 Iteration 36 RMS(Cart)= 0.00021544 RMS(Int)= 0.03062702 Iteration 37 RMS(Cart)= 0.00021137 RMS(Int)= 0.03039654 Iteration 38 RMS(Cart)= 0.00020743 RMS(Int)= 0.03017034 Iteration 39 RMS(Cart)= 0.00020360 RMS(Int)= 0.02994831 Iteration 40 RMS(Cart)= 0.00019989 RMS(Int)= 0.02973032 Iteration 41 RMS(Cart)= 0.00019629 RMS(Int)= 0.02951625 Iteration 42 RMS(Cart)= 0.00019279 RMS(Int)= 0.02930599 Iteration 43 RMS(Cart)= 0.00018940 RMS(Int)= 0.02909942 Iteration 44 RMS(Cart)= 0.00018610 RMS(Int)= 0.02889644 Iteration 45 RMS(Cart)= 0.00018290 RMS(Int)= 0.02869695 Iteration 46 RMS(Cart)= 0.00017978 RMS(Int)= 0.02850085 Iteration 47 RMS(Cart)= 0.00017676 RMS(Int)= 0.02830805 Iteration 48 RMS(Cart)= 0.00017381 RMS(Int)= 0.02811846 Iteration 49 RMS(Cart)= 0.00017095 RMS(Int)= 0.02793198 Iteration 50 RMS(Cart)= 0.00009097 RMS(Int)= 0.02783275 Iteration 51 RMS(Cart)= 0.00009005 RMS(Int)= 0.02773451 Iteration 52 RMS(Cart)= 0.00008916 RMS(Int)= 0.02763725 Iteration 53 RMS(Cart)= 0.00008827 RMS(Int)= 0.02754096 Iteration 54 RMS(Cart)= 0.00008740 RMS(Int)= 0.02744561 Iteration 55 RMS(Cart)= 0.00008655 RMS(Int)= 0.02735120 Iteration 56 RMS(Cart)= 0.00008570 RMS(Int)= 0.02725770 Iteration 57 RMS(Cart)= 0.00008488 RMS(Int)= 0.02716510 Iteration 58 RMS(Cart)= 0.00008406 RMS(Int)= 0.02707340 Iteration 59 RMS(Cart)= 0.00008326 RMS(Int)= 0.02698256 Iteration 60 RMS(Cart)= 0.00008247 RMS(Int)= 0.02689259 Iteration 61 RMS(Cart)= 0.00008169 RMS(Int)= 0.02680346 Iteration 62 RMS(Cart)= 0.00008093 RMS(Int)= 0.02671517 Iteration 63 RMS(Cart)= 0.00008018 RMS(Int)= 0.02662769 Iteration 64 RMS(Cart)= 0.00007943 RMS(Int)= 0.02654103 Iteration 65 RMS(Cart)= 0.00007870 RMS(Int)= 0.02645516 Iteration 66 RMS(Cart)= 0.00007799 RMS(Int)= 0.02637007 Iteration 67 RMS(Cart)= 0.00007728 RMS(Int)= 0.02628575 Iteration 68 RMS(Cart)= 0.00007658 RMS(Int)= 0.02620220 Iteration 69 RMS(Cart)= 0.00007589 RMS(Int)= 0.02611939 Iteration 70 RMS(Cart)= 0.00007522 RMS(Int)= 0.02603732 Iteration 71 RMS(Cart)= 0.00007455 RMS(Int)= 0.02595598 Iteration 72 RMS(Cart)= 0.00007389 RMS(Int)= 0.02587535 Iteration 73 RMS(Cart)= 0.00007325 RMS(Int)= 0.02579543 Iteration 74 RMS(Cart)= 0.00007261 RMS(Int)= 0.02571620 Iteration 75 RMS(Cart)= 0.00007198 RMS(Int)= 0.02563766 Iteration 76 RMS(Cart)= 0.00007136 RMS(Int)= 0.02555979 Iteration 77 RMS(Cart)= 0.00007075 RMS(Int)= 0.02548260 Iteration 78 RMS(Cart)= 0.00007015 RMS(Int)= 0.02540605 Iteration 79 RMS(Cart)= 0.00006955 RMS(Int)= 0.02533016 Iteration 80 RMS(Cart)= 0.00006897 RMS(Int)= 0.02525490 Iteration 81 RMS(Cart)= 0.00006839 RMS(Int)= 0.02518027 Iteration 82 RMS(Cart)= 0.00006782 RMS(Int)= 0.02510626 Iteration 83 RMS(Cart)= 0.00006726 RMS(Int)= 0.02503286 Iteration 84 RMS(Cart)= 0.00006671 RMS(Int)= 0.02496007 Iteration 85 RMS(Cart)= 0.00006616 RMS(Int)= 0.02488787 Iteration 86 RMS(Cart)= 0.00006562 RMS(Int)= 0.02481626 Iteration 87 RMS(Cart)= 0.00006509 RMS(Int)= 0.02474523 Iteration 88 RMS(Cart)= 0.00006457 RMS(Int)= 0.02467478 Iteration 89 RMS(Cart)= 0.00006405 RMS(Int)= 0.02460488 Iteration 90 RMS(Cart)= 0.00006354 RMS(Int)= 0.02453554 Iteration 91 RMS(Cart)= 0.00006303 RMS(Int)= 0.02446675 Iteration 92 RMS(Cart)= 0.00006254 RMS(Int)= 0.02439851 Iteration 93 RMS(Cart)= 0.00006205 RMS(Int)= 0.02433079 Iteration 94 RMS(Cart)= 0.00006156 RMS(Int)= 0.02426361 Iteration 95 RMS(Cart)= 0.00006109 RMS(Int)= 0.02419695 Iteration 96 RMS(Cart)= 0.00006061 RMS(Int)= 0.02413080 Iteration 97 RMS(Cart)= 0.00006015 RMS(Int)= 0.02406516 Iteration 98 RMS(Cart)= 0.00005969 RMS(Int)= 0.02400002 Iteration 99 RMS(Cart)= 0.00005923 RMS(Int)= 0.02393537 Iteration100 RMS(Cart)= 0.00005879 RMS(Int)= 0.02387122 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00375339 RMS(Int)= 0.03936168 Iteration 2 RMS(Cart)= 0.00038329 RMS(Int)= 0.03893500 Iteration 3 RMS(Cart)= 0.00037401 RMS(Int)= 0.03851891 Iteration 4 RMS(Cart)= 0.00036512 RMS(Int)= 0.03811296 Iteration 5 RMS(Cart)= 0.00035662 RMS(Int)= 0.03771672 Iteration 6 RMS(Cart)= 0.00034847 RMS(Int)= 0.03732979 Iteration 7 RMS(Cart)= 0.00034065 RMS(Int)= 0.03695178 Iteration 8 RMS(Cart)= 0.00033314 RMS(Int)= 0.03658234 Iteration 9 RMS(Cart)= 0.00032593 RMS(Int)= 0.03622113 Iteration 10 RMS(Cart)= 0.00031899 RMS(Int)= 0.03586785 Iteration 11 RMS(Cart)= 0.00031232 RMS(Int)= 0.03552218 Iteration 12 RMS(Cart)= 0.00030590 RMS(Int)= 0.03518384 Iteration 13 RMS(Cart)= 0.00029971 RMS(Int)= 0.03485257 Iteration 14 RMS(Cart)= 0.00029375 RMS(Int)= 0.03452812 Iteration 15 RMS(Cart)= 0.00028799 RMS(Int)= 0.03421023 Iteration 16 RMS(Cart)= 0.00028203 RMS(Int)= 0.03389906 Iteration 17 RMS(Cart)= 0.00027558 RMS(Int)= 0.03359498 Iteration 18 RMS(Cart)= 0.00026938 RMS(Int)= 0.03329773 Iteration 19 RMS(Cart)= 0.00026341 RMS(Int)= 0.03300705 Iteration 20 RMS(Cart)= 0.00025765 RMS(Int)= 0.03272272 Iteration 21 RMS(Cart)= 0.00025210 RMS(Int)= 0.03244451 Iteration 22 RMS(Cart)= 0.00024674 RMS(Int)= 0.03217219 Iteration 23 RMS(Cart)= 0.00024157 RMS(Int)= 0.03190557 Iteration 24 RMS(Cart)= 0.00023657 RMS(Int)= 0.03164445 Iteration 25 RMS(Cart)= 0.00023175 RMS(Int)= 0.03138865 Iteration 26 RMS(Cart)= 0.00022708 RMS(Int)= 0.03113799 Iteration 27 RMS(Cart)= 0.00022257 RMS(Int)= 0.03089229 Iteration 28 RMS(Cart)= 0.00021821 RMS(Int)= 0.03065141 Iteration 29 RMS(Cart)= 0.00021398 RMS(Int)= 0.03041519 Iteration 30 RMS(Cart)= 0.00020989 RMS(Int)= 0.03018347 Iteration 31 RMS(Cart)= 0.00020592 RMS(Int)= 0.02995613 Iteration 32 RMS(Cart)= 0.00020208 RMS(Int)= 0.02973302 Iteration 33 RMS(Cart)= 0.00019835 RMS(Int)= 0.02951401 Iteration 34 RMS(Cart)= 0.00019474 RMS(Int)= 0.02929899 Iteration 35 RMS(Cart)= 0.00019123 RMS(Int)= 0.02908783 Iteration 36 RMS(Cart)= 0.00018783 RMS(Int)= 0.02888043 Iteration 37 RMS(Cart)= 0.00018453 RMS(Int)= 0.02867667 Iteration 38 RMS(Cart)= 0.00018132 RMS(Int)= 0.02847645 Iteration 39 RMS(Cart)= 0.00017820 RMS(Int)= 0.02827966 Iteration 40 RMS(Cart)= 0.00017517 RMS(Int)= 0.02808622 Iteration 41 RMS(Cart)= 0.00017222 RMS(Int)= 0.02789603 Iteration 42 RMS(Cart)= 0.00016935 RMS(Int)= 0.02770901 Iteration 43 RMS(Cart)= 0.00016656 RMS(Int)= 0.02752505 Iteration 44 RMS(Cart)= 0.00016385 RMS(Int)= 0.02734410 Iteration 45 RMS(Cart)= 0.00016120 RMS(Int)= 0.02716605 Iteration 46 RMS(Cart)= 0.00015863 RMS(Int)= 0.02699085 Iteration 47 RMS(Cart)= 0.00015612 RMS(Int)= 0.02681840 Iteration 48 RMS(Cart)= 0.00015368 RMS(Int)= 0.02664865 Iteration 49 RMS(Cart)= 0.00015130 RMS(Int)= 0.02648153 Iteration 50 RMS(Cart)= 0.00014898 RMS(Int)= 0.02631697 Iteration 51 RMS(Cart)= 0.00014672 RMS(Int)= 0.02615490 Iteration 52 RMS(Cart)= 0.00014452 RMS(Int)= 0.02599526 Iteration 53 RMS(Cart)= 0.00014236 RMS(Int)= 0.02583800 Iteration 54 RMS(Cart)= 0.00014026 RMS(Int)= 0.02568306 Iteration 55 RMS(Cart)= 0.00013821 RMS(Int)= 0.02553037 Iteration 56 RMS(Cart)= 0.00013621 RMS(Int)= 0.02537990 Iteration 57 RMS(Cart)= 0.00013426 RMS(Int)= 0.02523158 Iteration 58 RMS(Cart)= 0.00013235 RMS(Int)= 0.02508537 Iteration 59 RMS(Cart)= 0.00013049 RMS(Int)= 0.02494121 Iteration 60 RMS(Cart)= 0.00012866 RMS(Int)= 0.02479907 Iteration 61 RMS(Cart)= 0.00012688 RMS(Int)= 0.02465889 Iteration 62 RMS(Cart)= 0.00012514 RMS(Int)= 0.02452063 Iteration 63 RMS(Cart)= 0.00012344 RMS(Int)= 0.02438425 Iteration 64 RMS(Cart)= 0.00012178 RMS(Int)= 0.02424970 Iteration 65 RMS(Cart)= 0.00012015 RMS(Int)= 0.02411695 Iteration 66 RMS(Cart)= 0.00011856 RMS(Int)= 0.02398596 Iteration 67 RMS(Cart)= 0.00011700 RMS(Int)= 0.02385669 Iteration 68 RMS(Cart)= 0.00011548 RMS(Int)= 0.02372910 Iteration 69 RMS(Cart)= 0.00011398 RMS(Int)= 0.02360316 Iteration 70 RMS(Cart)= 0.00011252 RMS(Int)= 0.02347883 Iteration 71 RMS(Cart)= 0.00011109 RMS(Int)= 0.02335608 Iteration 72 RMS(Cart)= 0.00010969 RMS(Int)= 0.02323488 Iteration 73 RMS(Cart)= 0.00010832 RMS(Int)= 0.02311520 Iteration 74 RMS(Cart)= 0.00010697 RMS(Int)= 0.02299700 Iteration 75 RMS(Cart)= 0.00010565 RMS(Int)= 0.02288025 Iteration 76 RMS(Cart)= 0.00010436 RMS(Int)= 0.02276494 Iteration 77 RMS(Cart)= 0.00010310 RMS(Int)= 0.02265101 Iteration 78 RMS(Cart)= 0.00010185 RMS(Int)= 0.02253846 Iteration 79 RMS(Cart)= 0.00010064 RMS(Int)= 0.02242726 Iteration 80 RMS(Cart)= 0.00009944 RMS(Int)= 0.02231737 Iteration 81 RMS(Cart)= 0.00009827 RMS(Int)= 0.02220877 Iteration 82 RMS(Cart)= 0.00009713 RMS(Int)= 0.02210144 Iteration 83 RMS(Cart)= 0.00009600 RMS(Int)= 0.02199535 Iteration 84 RMS(Cart)= 0.00009489 RMS(Int)= 0.02189049 Iteration 85 RMS(Cart)= 0.00009381 RMS(Int)= 0.02178682 Iteration 86 RMS(Cart)= 0.00009275 RMS(Int)= 0.02168433 Iteration 87 RMS(Cart)= 0.00009170 RMS(Int)= 0.02158299 Iteration 88 RMS(Cart)= 0.00009068 RMS(Int)= 0.02148279 Iteration 89 RMS(Cart)= 0.00008967 RMS(Int)= 0.02138370 Iteration 90 RMS(Cart)= 0.00008868 RMS(Int)= 0.02128570 Iteration 91 RMS(Cart)= 0.00008771 RMS(Int)= 0.02118877 Iteration 92 RMS(Cart)= 0.00008675 RMS(Int)= 0.02109290 Iteration 93 RMS(Cart)= 0.00008582 RMS(Int)= 0.02099806 Iteration 94 RMS(Cart)= 0.00008489 RMS(Int)= 0.02090425 Iteration 95 RMS(Cart)= 0.00008399 RMS(Int)= 0.02081143 Iteration 96 RMS(Cart)= 0.00008310 RMS(Int)= 0.02071959 Iteration 97 RMS(Cart)= 0.00008223 RMS(Int)= 0.02062872 Iteration 98 RMS(Cart)= 0.00008137 RMS(Int)= 0.02053880 Iteration 99 RMS(Cart)= 0.00008052 RMS(Int)= 0.02044981 Iteration100 RMS(Cart)= 0.00007969 RMS(Int)= 0.02036174 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00348121 RMS(Int)= 0.03612337 Iteration 2 RMS(Cart)= 0.00032808 RMS(Int)= 0.03575598 Iteration 3 RMS(Cart)= 0.00032068 RMS(Int)= 0.03539713 Iteration 4 RMS(Cart)= 0.00031358 RMS(Int)= 0.03504645 Iteration 5 RMS(Cart)= 0.00030668 RMS(Int)= 0.03470370 Iteration 6 RMS(Cart)= 0.00029904 RMS(Int)= 0.03436947 Iteration 7 RMS(Cart)= 0.00029171 RMS(Int)= 0.03404342 Iteration 8 RMS(Cart)= 0.00028467 RMS(Int)= 0.03372522 Iteration 9 RMS(Cart)= 0.00027792 RMS(Int)= 0.03341455 Iteration 10 RMS(Cart)= 0.00027143 RMS(Int)= 0.03311112 Iteration 11 RMS(Cart)= 0.00026519 RMS(Int)= 0.03281465 Iteration 12 RMS(Cart)= 0.00025919 RMS(Int)= 0.03252488 Iteration 13 RMS(Cart)= 0.00025341 RMS(Int)= 0.03224156 Iteration 14 RMS(Cart)= 0.00024784 RMS(Int)= 0.03196446 Iteration 15 RMS(Cart)= 0.00024247 RMS(Int)= 0.03169334 Iteration 16 RMS(Cart)= 0.00023730 RMS(Int)= 0.03142800 Iteration 17 RMS(Cart)= 0.00023231 RMS(Int)= 0.03116823 Iteration 18 RMS(Cart)= 0.00022749 RMS(Int)= 0.03091384 Iteration 19 RMS(Cart)= 0.00022283 RMS(Int)= 0.03066465 Iteration 20 RMS(Cart)= 0.00021833 RMS(Int)= 0.03042048 Iteration 21 RMS(Cart)= 0.00021398 RMS(Int)= 0.03018117 Iteration 22 RMS(Cart)= 0.00020977 RMS(Int)= 0.02994656 Iteration 23 RMS(Cart)= 0.00020570 RMS(Int)= 0.02971649 Iteration 24 RMS(Cart)= 0.00020176 RMS(Int)= 0.02949082 Iteration 25 RMS(Cart)= 0.00019794 RMS(Int)= 0.02926942 Iteration 26 RMS(Cart)= 0.00019425 RMS(Int)= 0.02905215 Iteration 27 RMS(Cart)= 0.00019066 RMS(Int)= 0.02883888 Iteration 28 RMS(Cart)= 0.00018718 RMS(Int)= 0.02862950 Iteration 29 RMS(Cart)= 0.00018381 RMS(Int)= 0.02842388 Iteration 30 RMS(Cart)= 0.00018054 RMS(Int)= 0.02822192 Iteration 31 RMS(Cart)= 0.00017736 RMS(Int)= 0.02802351 Iteration 32 RMS(Cart)= 0.00017427 RMS(Int)= 0.02782855 Iteration 33 RMS(Cart)= 0.00017127 RMS(Int)= 0.02763693 Iteration 34 RMS(Cart)= 0.00016836 RMS(Int)= 0.02744857 Iteration 35 RMS(Cart)= 0.00016553 RMS(Int)= 0.02726338 Iteration 36 RMS(Cart)= 0.00016277 RMS(Int)= 0.02708126 Iteration 37 RMS(Cart)= 0.00016010 RMS(Int)= 0.02690214 Iteration 38 RMS(Cart)= 0.00015749 RMS(Int)= 0.02672593 Iteration 39 RMS(Cart)= 0.00015495 RMS(Int)= 0.02655256 Iteration 40 RMS(Cart)= 0.00015248 RMS(Int)= 0.02638194 Iteration 41 RMS(Cart)= 0.00015007 RMS(Int)= 0.02621402 Iteration 42 RMS(Cart)= 0.00014773 RMS(Int)= 0.02604871 Iteration 43 RMS(Cart)= 0.00014545 RMS(Int)= 0.02588596 Iteration 44 RMS(Cart)= 0.00014322 RMS(Int)= 0.02572570 Iteration 45 RMS(Cart)= 0.00014105 RMS(Int)= 0.02556787 Iteration 46 RMS(Cart)= 0.00013893 RMS(Int)= 0.02541240 Iteration 47 RMS(Cart)= 0.00013687 RMS(Int)= 0.02525923 Iteration 48 RMS(Cart)= 0.00013485 RMS(Int)= 0.02510833 Iteration 49 RMS(Cart)= 0.00013288 RMS(Int)= 0.02495962 Iteration 50 RMS(Cart)= 0.00013096 RMS(Int)= 0.02481305 Iteration 51 RMS(Cart)= 0.00012909 RMS(Int)= 0.02466858 Iteration 52 RMS(Cart)= 0.00012726 RMS(Int)= 0.02452616 Iteration 53 RMS(Cart)= 0.00012547 RMS(Int)= 0.02438574 Iteration 54 RMS(Cart)= 0.00012372 RMS(Int)= 0.02424727 Iteration 55 RMS(Cart)= 0.00012201 RMS(Int)= 0.02411071 Iteration 56 RMS(Cart)= 0.00012035 RMS(Int)= 0.02397602 Iteration 57 RMS(Cart)= 0.00011871 RMS(Int)= 0.02384316 Iteration 58 RMS(Cart)= 0.00011712 RMS(Int)= 0.02371207 Iteration 59 RMS(Cart)= 0.00011556 RMS(Int)= 0.02358274 Iteration 60 RMS(Cart)= 0.00011403 RMS(Int)= 0.02345511 Iteration 61 RMS(Cart)= 0.00011254 RMS(Int)= 0.02332915 Iteration 62 RMS(Cart)= 0.00011107 RMS(Int)= 0.02320483 Iteration 63 RMS(Cart)= 0.00010964 RMS(Int)= 0.02308210 Iteration 64 RMS(Cart)= 0.00010824 RMS(Int)= 0.02296095 Iteration 65 RMS(Cart)= 0.00010687 RMS(Int)= 0.02284133 Iteration 66 RMS(Cart)= 0.00010552 RMS(Int)= 0.02272321 Iteration 67 RMS(Cart)= 0.00010421 RMS(Int)= 0.02260657 Iteration 68 RMS(Cart)= 0.00010292 RMS(Int)= 0.02249137 Iteration 69 RMS(Cart)= 0.00010165 RMS(Int)= 0.02237758 Iteration 70 RMS(Cart)= 0.00010042 RMS(Int)= 0.02226517 Iteration 71 RMS(Cart)= 0.00009920 RMS(Int)= 0.02215413 Iteration 72 RMS(Cart)= 0.00009801 RMS(Int)= 0.02204441 Iteration 73 RMS(Cart)= 0.00009685 RMS(Int)= 0.02193600 Iteration 74 RMS(Cart)= 0.00009570 RMS(Int)= 0.02182888 Iteration 75 RMS(Cart)= 0.00009458 RMS(Int)= 0.02172300 Iteration 76 RMS(Cart)= 0.00009348 RMS(Int)= 0.02161836 Iteration 77 RMS(Cart)= 0.00009240 RMS(Int)= 0.02151493 Iteration 78 RMS(Cart)= 0.00009134 RMS(Int)= 0.02141268 Iteration 79 RMS(Cart)= 0.00009030 RMS(Int)= 0.02131160 Iteration 80 RMS(Cart)= 0.00008928 RMS(Int)= 0.02121165 Iteration 81 RMS(Cart)= 0.00008827 RMS(Int)= 0.02111283 Iteration 82 RMS(Cart)= 0.00008729 RMS(Int)= 0.02101511 Iteration 83 RMS(Cart)= 0.00008632 RMS(Int)= 0.02091848 Iteration 84 RMS(Cart)= 0.00008538 RMS(Int)= 0.02082290 Iteration 85 RMS(Cart)= 0.00008444 RMS(Int)= 0.02072836 Iteration 86 RMS(Cart)= 0.00008353 RMS(Int)= 0.02063485 Iteration 87 RMS(Cart)= 0.00008263 RMS(Int)= 0.02054235 Iteration 88 RMS(Cart)= 0.00008175 RMS(Int)= 0.02045083 Iteration 89 RMS(Cart)= 0.00008088 RMS(Int)= 0.02036029 Iteration 90 RMS(Cart)= 0.00008002 RMS(Int)= 0.02027070 Iteration 91 RMS(Cart)= 0.00007919 RMS(Int)= 0.02018205 Iteration 92 RMS(Cart)= 0.00007836 RMS(Int)= 0.02009432 Iteration 93 RMS(Cart)= 0.00007755 RMS(Int)= 0.02000750 Iteration 94 RMS(Cart)= 0.00007675 RMS(Int)= 0.01992157 Iteration 95 RMS(Cart)= 0.00007597 RMS(Int)= 0.01983652 Iteration 96 RMS(Cart)= 0.00007520 RMS(Int)= 0.01975233 Iteration 97 RMS(Cart)= 0.00007444 RMS(Int)= 0.01966899 Iteration 98 RMS(Cart)= 0.00007370 RMS(Int)= 0.01958648 Iteration 99 RMS(Cart)= 0.00007296 RMS(Int)= 0.01950479 Iteration100 RMS(Cart)= 0.00007224 RMS(Int)= 0.01942392 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00321204 RMS(Int)= 0.03290651 Iteration 2 RMS(Cart)= 0.00031166 RMS(Int)= 0.03255325 Iteration 3 RMS(Cart)= 0.00030189 RMS(Int)= 0.03221105 Iteration 4 RMS(Cart)= 0.00029267 RMS(Int)= 0.03187929 Iteration 5 RMS(Cart)= 0.00028395 RMS(Int)= 0.03155740 Iteration 6 RMS(Cart)= 0.00027570 RMS(Int)= 0.03124485 Iteration 7 RMS(Cart)= 0.00026788 RMS(Int)= 0.03094115 Iteration 8 RMS(Cart)= 0.00026045 RMS(Int)= 0.03064587 Iteration 9 RMS(Cart)= 0.00025339 RMS(Int)= 0.03035857 Iteration 10 RMS(Cart)= 0.00024667 RMS(Int)= 0.03007889 Iteration 11 RMS(Cart)= 0.00024027 RMS(Int)= 0.02980645 Iteration 12 RMS(Cart)= 0.00023416 RMS(Int)= 0.02954094 Iteration 13 RMS(Cart)= 0.00022833 RMS(Int)= 0.02928202 Iteration 14 RMS(Cart)= 0.00022275 RMS(Int)= 0.02902943 Iteration 15 RMS(Cart)= 0.00021741 RMS(Int)= 0.02878288 Iteration 16 RMS(Cart)= 0.00021230 RMS(Int)= 0.02854211 Iteration 17 RMS(Cart)= 0.00020740 RMS(Int)= 0.02830690 Iteration 18 RMS(Cart)= 0.00020270 RMS(Int)= 0.02807701 Iteration 19 RMS(Cart)= 0.00019819 RMS(Int)= 0.02785223 Iteration 20 RMS(Cart)= 0.00019385 RMS(Int)= 0.02763236 Iteration 21 RMS(Cart)= 0.00018968 RMS(Int)= 0.02741722 Iteration 22 RMS(Cart)= 0.00018567 RMS(Int)= 0.02720663 Iteration 23 RMS(Cart)= 0.00018180 RMS(Int)= 0.02700042 Iteration 24 RMS(Cart)= 0.00017808 RMS(Int)= 0.02679843 Iteration 25 RMS(Cart)= 0.00017449 RMS(Int)= 0.02660051 Iteration 26 RMS(Cart)= 0.00017102 RMS(Int)= 0.02640651 Iteration 27 RMS(Cart)= 0.00016768 RMS(Int)= 0.02621631 Iteration 28 RMS(Cart)= 0.00016444 RMS(Int)= 0.02602977 Iteration 29 RMS(Cart)= 0.00016132 RMS(Int)= 0.02584677 Iteration 30 RMS(Cart)= 0.00015830 RMS(Int)= 0.02566719 Iteration 31 RMS(Cart)= 0.00015537 RMS(Int)= 0.02549093 Iteration 32 RMS(Cart)= 0.00015254 RMS(Int)= 0.02531788 Iteration 33 RMS(Cart)= 0.00014980 RMS(Int)= 0.02514793 Iteration 34 RMS(Cart)= 0.00014715 RMS(Int)= 0.02498099 Iteration 35 RMS(Cart)= 0.00014457 RMS(Int)= 0.02481697 Iteration 36 RMS(Cart)= 0.00014208 RMS(Int)= 0.02465578 Iteration 37 RMS(Cart)= 0.00013965 RMS(Int)= 0.02449734 Iteration 38 RMS(Cart)= 0.00013730 RMS(Int)= 0.02434156 Iteration 39 RMS(Cart)= 0.00013502 RMS(Int)= 0.02418837 Iteration 40 RMS(Cart)= 0.00013280 RMS(Int)= 0.02403769 Iteration 41 RMS(Cart)= 0.00013065 RMS(Int)= 0.02388946 Iteration 42 RMS(Cart)= 0.00012855 RMS(Int)= 0.02374361 Iteration 43 RMS(Cart)= 0.00012651 RMS(Int)= 0.02360006 Iteration 44 RMS(Cart)= 0.00012453 RMS(Int)= 0.02345877 Iteration 45 RMS(Cart)= 0.00012260 RMS(Int)= 0.02331966 Iteration 46 RMS(Cart)= 0.00012072 RMS(Int)= 0.02318268 Iteration 47 RMS(Cart)= 0.00011889 RMS(Int)= 0.02304778 Iteration 48 RMS(Cart)= 0.00011711 RMS(Int)= 0.02291489 Iteration 49 RMS(Cart)= 0.00011537 RMS(Int)= 0.02278398 Iteration 50 RMS(Cart)= 0.00011368 RMS(Int)= 0.02265498 Iteration 51 RMS(Cart)= 0.00011203 RMS(Int)= 0.02252786 Iteration 52 RMS(Cart)= 0.00011042 RMS(Int)= 0.02240256 Iteration 53 RMS(Cart)= 0.00010885 RMS(Int)= 0.02227904 Iteration 54 RMS(Cart)= 0.00010732 RMS(Int)= 0.02215726 Iteration 55 RMS(Cart)= 0.00010582 RMS(Int)= 0.02203717 Iteration 56 RMS(Cart)= 0.00010436 RMS(Int)= 0.02191875 Iteration 57 RMS(Cart)= 0.00010294 RMS(Int)= 0.02180194 Iteration 58 RMS(Cart)= 0.00010154 RMS(Int)= 0.02168670 Iteration 59 RMS(Cart)= 0.00010018 RMS(Int)= 0.02157302 Iteration 60 RMS(Cart)= 0.00009885 RMS(Int)= 0.02146084 Iteration 61 RMS(Cart)= 0.00009755 RMS(Int)= 0.02135013 Iteration 62 RMS(Cart)= 0.00009628 RMS(Int)= 0.02124087 Iteration 63 RMS(Cart)= 0.00009504 RMS(Int)= 0.02113302 Iteration 64 RMS(Cart)= 0.00009382 RMS(Int)= 0.02102655 Iteration 65 RMS(Cart)= 0.00009263 RMS(Int)= 0.02092143 Iteration 66 RMS(Cart)= 0.00009147 RMS(Int)= 0.02081762 Iteration 67 RMS(Cart)= 0.00009033 RMS(Int)= 0.02071512 Iteration 68 RMS(Cart)= 0.00008921 RMS(Int)= 0.02061387 Iteration 69 RMS(Cart)= 0.00008812 RMS(Int)= 0.02051387 Iteration 70 RMS(Cart)= 0.00008705 RMS(Int)= 0.02041508 Iteration 71 RMS(Cart)= 0.00008600 RMS(Int)= 0.02031748 Iteration 72 RMS(Cart)= 0.00008497 RMS(Int)= 0.02022105 Iteration 73 RMS(Cart)= 0.00008397 RMS(Int)= 0.02012575 Iteration 74 RMS(Cart)= 0.00008298 RMS(Int)= 0.02003158 Iteration 75 RMS(Cart)= 0.00008201 RMS(Int)= 0.01993850 Iteration 76 RMS(Cart)= 0.00008107 RMS(Int)= 0.01984650 Iteration 77 RMS(Cart)= 0.00008014 RMS(Int)= 0.01975555 Iteration 78 RMS(Cart)= 0.00007922 RMS(Int)= 0.01966564 Iteration 79 RMS(Cart)= 0.00007833 RMS(Int)= 0.01957674 Iteration 80 RMS(Cart)= 0.00007745 RMS(Int)= 0.01948884 Iteration 81 RMS(Cart)= 0.00007659 RMS(Int)= 0.01940192 Iteration 82 RMS(Cart)= 0.00007575 RMS(Int)= 0.01931595 Iteration 83 RMS(Cart)= 0.00007492 RMS(Int)= 0.01923093 Iteration 84 RMS(Cart)= 0.00007410 RMS(Int)= 0.01914682 Iteration 85 RMS(Cart)= 0.00007330 RMS(Int)= 0.01906363 Iteration 86 RMS(Cart)= 0.00007252 RMS(Int)= 0.01898133 Iteration 87 RMS(Cart)= 0.00007175 RMS(Int)= 0.01889990 Iteration 88 RMS(Cart)= 0.00007099 RMS(Int)= 0.01881933 Iteration 89 RMS(Cart)= 0.00007025 RMS(Int)= 0.01873960 Iteration 90 RMS(Cart)= 0.00006952 RMS(Int)= 0.01866070 Iteration 91 RMS(Cart)= 0.00006880 RMS(Int)= 0.01858262 Iteration 92 RMS(Cart)= 0.00006809 RMS(Int)= 0.01850534 Iteration 93 RMS(Cart)= 0.00006740 RMS(Int)= 0.01842885 Iteration 94 RMS(Cart)= 0.00006672 RMS(Int)= 0.01835313 Iteration 95 RMS(Cart)= 0.00006605 RMS(Int)= 0.01827817 Iteration 96 RMS(Cart)= 0.00006539 RMS(Int)= 0.01820396 Iteration 97 RMS(Cart)= 0.00006474 RMS(Int)= 0.01813049 Iteration 98 RMS(Cart)= 0.00006410 RMS(Int)= 0.01805774 Iteration 99 RMS(Cart)= 0.00006347 RMS(Int)= 0.01798570 Iteration100 RMS(Cart)= 0.00006286 RMS(Int)= 0.01791436 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02053384 RMS(Int)= 0.00965945 Iteration 2 RMS(Cart)= 0.00566065 RMS(Int)= 0.00315731 Iteration 3 RMS(Cart)= 0.00217359 RMS(Int)= 0.00099917 Iteration 4 RMS(Cart)= 0.00032367 RMS(Int)= 0.00078361 Iteration 5 RMS(Cart)= 0.00002838 RMS(Int)= 0.00078267 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00078267 Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00001997 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00002287 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002334 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03871 -0.00031 -0.00014 -0.00263 -0.00172 2.03699 R2 1.95061 0.01871 -0.04769 0.04787 -0.01824 1.93237 R3 2.86807 0.00198 0.00933 0.01237 0.01708 2.88515 R4 2.91282 0.00533 0.01909 0.01470 0.02761 2.94043 R5 2.95544 0.02953 0.04078 0.23274 0.18251 3.13795 R6 3.28132 0.02252 0.05939 0.12456 0.13437 3.41569 R7 2.04914 -0.00143 0.00371 -0.00401 0.00130 2.05045 R8 2.05752 -0.00108 0.00060 -0.00313 -0.00128 2.05624 R9 2.89233 0.00230 -0.00449 0.00900 0.00094 2.89327 R10 2.03608 -0.00121 0.00309 -0.00340 0.00105 2.03712 R11 2.55241 0.00108 0.00555 0.00533 0.00952 2.56193 R12 4.16571 0.04979 0.00000 0.00000 0.00000 4.16572 R13 2.02756 -0.00021 0.00167 -0.00062 0.00130 2.02886 R14 2.67975 -0.00124 -0.00084 -0.00618 -0.00372 2.67603 R15 2.02939 -0.00049 0.00227 -0.00235 0.00086 2.03025 R16 2.54645 0.00575 0.00422 0.01257 0.01177 2.55821 R17 2.03345 -0.00106 0.00232 -0.00304 0.00049 2.03394 R18 4.24429 0.03119 0.00000 0.00000 0.00000 4.24429 R19 2.94022 -0.00388 -0.02637 0.02046 -0.01593 2.92429 R20 2.61112 0.00768 -0.02642 0.03448 -0.00594 2.60518 R21 2.22056 0.03033 -0.03153 0.05778 0.00314 2.22370 R22 2.54623 0.00992 -0.00822 0.03727 0.01328 2.55951 R23 1.99566 0.00174 0.00563 0.01083 0.01213 2.00779 R24 2.78860 0.00208 -0.00248 0.01001 0.00354 2.79215 R25 1.99766 0.00091 0.00508 0.00785 0.00979 2.00745 R26 2.61915 0.00266 -0.00086 0.00380 0.00109 2.62024 R27 2.25074 0.00038 -0.00042 -0.00056 -0.00076 2.24998 A1 1.94299 0.00147 0.00513 0.02924 0.02185 1.96484 A2 2.04073 0.00033 0.00873 -0.00288 0.00652 2.04726 A3 2.00620 -0.00182 -0.00190 -0.00690 -0.00518 2.00102 A4 1.90220 -0.00021 0.00295 0.01538 0.01210 1.91430 A5 1.55635 0.00046 -0.00883 -0.05134 -0.03957 1.51678 A6 1.95449 -0.00004 -0.00906 0.00907 -0.00443 1.95006 A7 3.06933 0.00640 0.02371 0.07677 0.06679 3.13612 A8 2.21425 0.00576 0.01235 -0.00238 0.00961 2.22386 A9 1.91995 0.00115 -0.00406 0.01175 0.00373 1.92367 A10 1.95573 -0.00268 0.00470 -0.00816 -0.00046 1.95528 A11 1.92334 0.00140 0.00616 -0.00374 0.00326 1.92660 A12 1.86737 0.00040 0.00577 0.00000 0.00557 1.87293 A13 1.94548 -0.00101 -0.00330 -0.00287 -0.00504 1.94044 A14 1.85072 0.00061 -0.00944 0.00255 -0.00754 1.84319 A15 1.99546 0.00079 -0.00251 0.00884 0.00347 1.99893 A16 2.17176 -0.00199 -0.00139 -0.01515 -0.01289 2.15887 A17 1.42250 0.00040 0.00815 0.05801 0.04290 1.46540 A18 2.08221 0.00089 -0.00014 -0.00198 -0.00097 2.08124 A19 1.86108 -0.00282 -0.01179 -0.04340 -0.03791 1.82317 A20 1.67631 0.00283 0.01829 0.01234 0.02641 1.70272 A21 2.10793 -0.00058 -0.00137 -0.00499 -0.00462 2.10332 A22 2.06845 0.00127 -0.00002 -0.00063 -0.00106 2.06739 A23 2.09784 -0.00085 -0.00021 0.00024 -0.00040 2.09744 A24 2.09014 -0.00093 0.00009 -0.00480 -0.00286 2.08727 A25 2.07349 0.00177 -0.00075 0.00513 0.00071 2.07420 A26 2.10177 -0.00094 -0.00244 -0.00713 -0.00682 2.09495 A27 2.11477 -0.00420 -0.00660 -0.02159 -0.02124 2.09353 A28 2.02694 0.00145 -0.00112 0.00363 0.00109 2.02804 A29 1.70460 0.00255 -0.00019 0.04121 0.02493 1.72954 A30 2.08725 0.00154 0.00246 0.00525 0.00573 2.09299 A31 1.57743 0.00431 0.01771 0.00452 0.02113 1.59856 A32 1.74157 -0.00375 -0.00129 -0.01050 -0.00813 1.73344 A33 1.61532 -0.00304 -0.01345 -0.01389 -0.02243 1.59289 A34 1.97813 -0.00331 -0.01985 -0.02039 -0.03117 1.94696 A35 1.87281 -0.00248 0.01000 -0.01462 0.00192 1.87473 A36 2.26921 -0.00173 -0.00130 -0.00108 -0.00295 2.26627 A37 2.13296 0.00449 -0.00492 0.02079 0.00591 2.13886 A38 0.94582 -0.00696 -0.01313 -0.02373 -0.02640 0.91941 A39 1.69248 -0.00069 -0.00299 0.00669 0.00062 1.69310 A40 2.12915 0.00123 0.01169 0.01913 0.02421 2.15335 A41 1.83267 0.00163 -0.00156 0.04269 0.02343 1.85610 A42 1.88857 -0.00665 -0.00979 -0.02503 -0.02453 1.86404 A43 1.35751 0.00810 0.02830 0.05605 0.06202 1.41953 A44 1.82590 0.00149 -0.00149 0.00368 0.00003 1.82593 A45 2.12037 -0.00017 -0.00370 -0.01951 -0.01704 2.10333 A46 2.27922 -0.00277 -0.00120 -0.01278 -0.00965 2.26957 A47 1.87399 0.00000 0.01162 0.01632 0.02060 1.89459 A48 1.68799 -0.00226 -0.01446 -0.00286 -0.01600 1.67199 A49 1.40632 0.00454 0.01596 0.03520 0.03793 1.44425 A50 1.93147 0.00031 -0.00095 -0.00425 -0.00320 1.92828 A51 2.24936 -0.00094 -0.00285 -0.00421 -0.00754 2.24182 A52 2.06896 -0.00015 -0.00002 -0.00607 -0.00368 2.06528 A53 1.87587 -0.00332 -0.00704 0.00265 -0.00625 1.86962 A54 2.26645 0.00278 0.00296 0.00296 0.00500 2.27145 A55 2.14085 0.00055 0.00436 -0.00562 0.00124 2.14209 A56 1.91652 0.00394 -0.00103 0.00998 0.00383 1.92035 D1 0.27873 -0.00002 0.00138 -0.01606 -0.00919 0.26954 D2 2.58226 0.00211 -0.00211 0.00242 -0.00069 2.58157 D3 2.55503 0.00140 0.01870 0.01546 0.02796 2.58299 D4 -1.42462 0.00353 0.01520 0.03393 0.03645 -1.38817 D5 -1.75569 0.00150 0.00621 0.00825 0.01008 -1.74560 D6 0.54785 0.00363 0.00271 0.02673 0.01858 0.56643 D7 1.26931 0.00192 0.01755 0.04018 0.04180 1.31111 D8 -0.80563 0.00237 0.01000 0.03760 0.03260 -0.77303 D9 -2.86198 0.00237 0.01485 0.04200 0.04019 -2.82179 D10 -0.95265 -0.00021 0.00148 -0.01194 -0.00606 -0.95870 D11 -3.02759 0.00024 -0.00607 -0.01452 -0.01525 -3.04283 D12 1.19925 0.00025 -0.00121 -0.01012 -0.00767 1.19159 D13 -2.64619 -0.00063 0.01397 0.03654 0.03576 -2.61042 D14 1.56206 -0.00018 0.00642 0.03396 0.02657 1.58863 D15 -0.49429 -0.00017 0.01127 0.03836 0.03415 -0.46014 D16 -0.49096 -0.00325 -0.01470 -0.05524 -0.04795 -0.53891 D17 2.37118 -0.00429 -0.03374 -0.08870 -0.08682 2.28436 D18 -2.31451 -0.00030 -0.00534 -0.03210 -0.02495 -2.33946 D19 1.48525 -0.00171 -0.01384 -0.04948 -0.04379 1.44147 D20 -1.93579 -0.00275 -0.03288 -0.08294 -0.08266 -2.01844 D21 -0.33829 0.00124 -0.00448 -0.02635 -0.02079 -0.35908 D22 -2.87481 -0.00175 -0.01606 -0.05337 -0.04757 -2.92237 D23 -0.01266 -0.00279 -0.03510 -0.08683 -0.08644 -0.09910 D24 1.58484 0.00120 -0.00670 -0.03023 -0.02457 1.56027 D25 -2.06275 -0.00230 0.00415 -0.02907 -0.01612 -2.07887 D26 0.15194 -0.00013 -0.02059 -0.02079 -0.03227 0.11967 D27 -0.46569 -0.00043 -0.00965 -0.03278 -0.02997 -0.49566 D28 1.40972 -0.00747 -0.01830 -0.06621 -0.05859 1.35113 D29 -1.17562 -0.00331 -0.02602 -0.07725 -0.07368 -1.24930 D30 0.78482 0.00189 0.02276 0.03187 0.04088 0.82569 D31 -2.70611 -0.00149 0.00480 -0.00626 0.00059 -2.70552 D32 -0.87534 -0.00400 0.00292 0.00508 0.00522 -0.87011 D33 2.92175 0.00364 0.01968 0.04225 0.04444 2.96620 D34 -0.56918 0.00027 0.00172 0.00412 0.00416 -0.56502 D35 1.26160 -0.00225 -0.00016 0.01546 0.00879 1.27039 D36 -1.33526 0.00396 0.01922 0.04226 0.04418 -1.29109 D37 1.45699 0.00058 0.00126 0.00413 0.00389 1.46088 D38 -2.99542 -0.00193 -0.00062 0.01547 0.00852 -2.98690 D39 -2.92574 0.00042 0.00657 0.01182 0.01345 -2.91229 D40 0.35903 0.00183 0.02293 0.05456 0.05538 0.41441 D41 -0.07649 -0.00072 -0.01361 -0.02173 -0.02661 -0.10310 D42 -3.07491 0.00070 0.00276 0.02101 0.01532 -3.05958 D43 1.89439 -0.00193 -0.01596 -0.06642 -0.05521 1.83918 D44 -1.10402 -0.00052 0.00040 -0.02368 -0.01328 -1.11730 D45 0.24571 0.00106 -0.00524 0.01952 0.00659 0.25230 D46 0.69721 -0.00067 -0.00981 0.01459 -0.00311 0.69411 D47 -1.24526 -0.00034 -0.00310 0.00130 -0.00323 -1.24849 D48 2.78613 0.00049 -0.00902 0.00056 -0.00855 2.77757 D49 -1.72588 0.00003 -0.00539 -0.00641 -0.00836 -1.73424 D50 -1.27438 -0.00171 -0.00996 -0.01134 -0.01806 -1.29243 D51 3.06633 -0.00138 -0.00325 -0.02463 -0.01818 3.04815 D52 0.81454 -0.00054 -0.00917 -0.02538 -0.02350 0.79103 D53 2.40979 -0.00125 -0.00966 0.00442 -0.00588 2.40391 D54 2.86129 -0.00298 -0.01424 -0.00051 -0.01557 2.84572 D55 0.91882 -0.00265 -0.00752 -0.01380 -0.01570 0.90312 D56 -1.33298 -0.00182 -0.01344 -0.01454 -0.02102 -1.35400 D57 2.82887 0.00097 -0.01027 -0.00844 -0.01532 2.81356 D58 -0.11211 0.00167 0.01199 0.03028 0.03037 -0.08174 D59 -0.17040 0.00236 0.00605 0.03449 0.02683 -0.14357 D60 -3.11138 0.00306 0.02831 0.07321 0.07252 -3.03887 D61 -0.48082 -0.00329 -0.03371 -0.07538 -0.07861 -0.55944 D62 3.02194 0.00027 -0.01453 -0.03538 -0.03565 2.98629 D63 1.25059 0.00191 -0.02327 -0.02651 -0.03939 1.21120 D64 2.86275 -0.00259 -0.01147 -0.03667 -0.03319 2.82956 D65 0.08233 0.00097 0.00771 0.00332 0.00977 0.09210 D66 -1.68902 0.00261 -0.00103 0.01220 0.00602 -1.68299 D67 1.00577 -0.00183 -0.00055 -0.02595 -0.01669 0.98908 D68 -0.98656 -0.00127 0.00264 -0.02462 -0.01221 -0.99877 D69 -3.04455 -0.00160 -0.00044 -0.02041 -0.01197 -3.05653 D70 -1.11552 0.00149 0.00362 -0.00854 -0.00166 -1.11718 D71 -3.10785 0.00206 0.00681 -0.00721 0.00282 -3.10503 D72 1.11734 0.00172 0.00373 -0.00300 0.00306 1.12039 D73 3.07067 -0.00055 -0.00209 -0.01369 -0.01089 3.05979 D74 1.07834 0.00001 0.00110 -0.01236 -0.00640 1.07194 D75 -0.97965 -0.00032 -0.00198 -0.00815 -0.00617 -0.98582 D76 -1.93171 0.00737 0.02509 0.04238 0.05067 -1.88104 D77 0.05519 0.00125 0.01286 0.03330 0.03282 0.08801 D78 2.87362 -0.00321 -0.00705 -0.04548 -0.03285 2.84077 D79 1.34763 0.00472 0.00192 -0.00156 0.00036 1.34799 D80 -2.94866 -0.00140 -0.01031 -0.01064 -0.01749 -2.96615 D81 -0.13022 -0.00586 -0.03022 -0.08941 -0.08316 -0.21338 D82 -1.23950 -0.00382 -0.03687 -0.02602 -0.04940 -1.28891 D83 -0.06395 -0.00110 -0.01872 -0.03657 -0.04132 -0.10526 D84 2.95304 0.00076 0.00261 0.00137 0.00367 2.95671 D85 -0.85288 0.00805 0.01650 0.03955 0.03953 -0.81335 D86 0.96950 0.00558 0.00508 0.04216 0.02939 0.99889 D87 -2.45554 0.00234 -0.01319 -0.01912 -0.02522 -2.48076 D88 0.09884 0.00105 0.00233 0.01872 0.01388 0.11272 D89 1.92122 -0.00142 -0.00909 0.02133 0.00375 1.92496 D90 -1.50382 -0.00466 -0.02736 -0.03995 -0.05086 -1.55469 D91 -1.84820 0.00125 0.00903 -0.02093 -0.00247 -1.85067 D92 -0.02583 -0.00122 -0.00238 -0.01832 -0.01261 -0.03843 D93 2.83232 -0.00446 -0.02065 -0.07959 -0.06721 2.76511 D94 1.65802 0.00547 0.03201 0.06924 0.07362 1.73164 D95 -2.80279 0.00300 0.02060 0.07185 0.06348 -2.73931 D96 0.05536 -0.00025 0.00233 0.01057 0.00887 0.06423 D97 1.93384 -0.00033 -0.00293 0.01252 0.00340 1.93724 D98 -1.21222 -0.00101 0.00900 0.01107 0.01503 -1.19719 D99 -0.01136 0.00061 -0.00888 -0.00303 -0.01125 -0.02261 D100 3.12577 -0.00008 0.00304 -0.00448 0.00038 3.12615 D101 -2.90251 0.00363 0.00764 0.05080 0.03786 -2.86465 D102 0.23462 0.00295 0.01956 0.04935 0.04949 0.28411 D103 0.04879 0.00033 0.01744 0.02621 0.03338 0.08217 D104 -3.08873 0.00094 0.00658 0.02751 0.02280 -3.06593 Item Value Threshold Converged? Maximum Force 0.030334 0.000450 NO RMS Force 0.004128 0.000300 NO Maximum Displacement 0.163376 0.001800 NO RMS Displacement 0.028718 0.001200 NO Predicted change in Energy=-1.403889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726014 -1.280523 0.103624 2 1 0 -2.300454 -1.913595 0.760261 3 1 0 -0.719885 -1.349745 0.272597 4 6 0 -2.132606 0.188406 0.014655 5 1 0 -1.814068 0.720265 0.905156 6 1 0 -3.210962 0.309214 -0.066277 7 6 0 -1.446339 -1.887003 -1.301766 8 1 0 -1.364771 -2.961800 -1.317242 9 6 0 -1.659655 -1.222125 -2.463832 10 1 0 -1.652686 -1.746155 -3.400858 11 6 0 -1.663375 0.193766 -2.440153 12 1 0 -1.525575 0.740044 -3.354944 13 6 0 -1.550550 0.827298 -1.249127 14 1 0 -1.407256 1.893626 -1.219715 15 6 0 0.912606 -1.469770 0.551755 16 6 0 0.611208 -1.183983 -0.938928 17 6 0 0.584959 0.167171 -1.029424 18 6 0 0.794209 0.778500 0.299342 19 8 0 0.919933 -0.258879 1.210724 20 1 0 0.820283 -1.914768 -1.681287 21 1 0 0.720209 0.774250 -1.890609 22 8 0 1.186684 -2.482346 1.084919 23 8 0 0.849828 1.924679 0.616829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077930 0.000000 3 H 1.022565 1.747553 0.000000 4 C 1.526756 2.236628 2.104334 0.000000 5 H 2.157165 2.682310 2.425348 1.085049 0.000000 6 H 2.182017 2.540288 3.012049 1.088116 1.750416 7 C 1.556006 2.232078 1.815213 2.551714 3.435633 8 H 2.230706 2.508039 2.354184 3.505327 4.324179 9 C 2.568977 3.359096 2.896118 2.890706 3.891890 10 H 3.536041 4.214564 3.810712 3.954564 4.964980 11 C 2.940791 3.884520 3.260616 2.499258 3.389838 12 H 4.010556 4.957535 4.263263 3.467995 4.269903 13 C 2.510703 3.480300 2.783014 1.531052 2.172978 14 H 3.453701 4.383268 3.635785 2.226562 2.461168 15 C 2.683087 3.250263 1.660531 3.508752 3.515096 16 C 2.561024 3.449254 1.807507 3.212677 3.592878 17 C 2.953001 3.982232 2.387240 2.911308 3.131109 18 C 3.260277 4.127561 2.612016 2.999251 2.678341 19 O 3.044743 3.648547 2.181530 3.308872 2.920078 20 H 3.173611 3.962343 2.551281 4.002389 4.535735 21 H 3.766041 4.834876 3.356291 3.480201 3.773828 22 O 3.300172 3.548100 2.361707 4.392729 4.392442 23 O 4.143870 4.967615 3.647513 3.503166 2.937701 6 7 8 9 10 6 H 0.000000 7 C 3.076311 0.000000 8 H 3.958897 1.077999 0.000000 9 C 3.240343 1.355716 2.104303 0.000000 10 H 4.215708 2.113908 2.429433 1.073626 0.000000 11 C 2.836132 2.381729 3.362691 1.416095 2.164801 12 H 3.720413 3.335145 4.228680 2.159205 2.489870 13 C 2.103453 2.716810 3.794261 2.384858 3.356045 14 H 2.663482 3.781721 4.856591 3.364437 4.250367 15 C 4.533272 3.028901 3.302386 3.971351 4.720198 16 C 4.195252 2.204402 2.684818 2.735619 3.391512 17 C 3.918781 2.901719 3.697938 3.004325 3.780420 18 C 4.049111 3.832559 4.611332 4.202272 5.104181 19 O 4.360935 3.816101 4.349283 4.591784 5.486077 20 H 4.879066 2.298344 2.450156 2.691139 3.016775 21 H 4.358733 3.481800 4.316707 3.158774 3.776761 22 O 5.334543 3.603264 3.536973 4.720534 5.359683 23 O 4.423390 4.845854 5.702872 5.068566 5.989942 11 12 13 14 15 11 C 0.000000 12 H 1.074360 0.000000 13 C 1.353748 2.107772 0.000000 14 H 2.108219 2.429805 1.076315 0.000000 15 C 4.284221 5.107867 3.819272 4.453348 0.000000 16 C 3.053785 3.755644 2.968952 3.691168 1.547466 17 C 2.654406 3.192269 2.245982 2.643062 2.299360 18 C 3.726455 4.328589 2.810344 2.897843 2.265491 19 O 4.495250 5.274816 3.651566 3.994512 1.378604 20 H 3.345198 3.918189 3.650553 4.436084 2.278821 21 H 2.514047 2.681230 2.360224 2.495838 3.322317 22 O 5.264081 6.119848 4.888146 5.584711 1.176730 23 O 4.319420 4.777121 3.232314 2.910033 3.395653 16 17 18 19 20 16 C 0.000000 17 C 1.354436 0.000000 18 C 2.327691 1.477541 0.000000 19 O 2.360536 2.304775 1.386571 0.000000 20 H 1.062476 2.194259 3.343242 3.334010 0.000000 21 H 2.179967 1.062298 2.191205 3.274983 2.699009 22 O 2.472423 3.442741 3.377023 2.242942 2.847506 23 O 3.484408 2.422630 1.190637 2.263968 4.474769 21 22 23 21 H 0.000000 22 O 4.435853 0.000000 23 O 2.761799 4.444598 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 0.658276 0.852727 1.309870 2 1 0 0.628890 1.491878 2.177370 3 1 0 -0.193411 0.914922 0.747376 4 6 0 1.021682 -0.613374 1.532285 5 1 0 0.183584 -1.145119 1.970657 6 1 0 1.866408 -0.726370 2.208796 7 6 0 1.409240 1.453206 0.086501 8 1 0 1.356269 2.527319 0.011951 9 6 0 2.359675 0.786716 -0.613806 10 1 0 2.991303 1.308078 -1.307996 11 6 0 2.351300 -0.629038 -0.583882 12 1 0 2.875845 -1.178862 -1.343353 13 6 0 1.459292 -1.260086 0.215327 14 1 0 1.338183 -2.327366 0.146776 15 6 0 -1.578743 1.023558 -0.161700 16 6 0 -0.341244 0.735890 -1.045157 17 6 0 -0.255550 -0.615277 -1.083892 18 6 0 -1.312072 -1.224460 -0.249755 19 8 0 -2.028888 -0.185522 0.324146 20 1 0 0.009079 1.463035 -1.736090 21 1 0 0.234544 -1.225733 -1.801966 22 8 0 -2.146276 2.035539 0.034497 23 8 0 -1.565064 -2.370136 -0.047177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516497 0.8895456 0.6758181 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4453411174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.532903197 A.U. after 15 cycles Convg = 0.3065D-08 -V/T = 2.0011 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 -0.011702847 -0.006169710 -0.032797622 2 1 -0.005373474 0.001885358 -0.003855677 3 1 -0.017658039 0.012642647 0.063725823 4 6 0.000095121 0.000718809 0.000083858 5 1 -0.000668157 -0.000443985 -0.001906534 6 1 0.000735281 -0.003154223 0.001885385 7 6 -0.044971349 -0.013392198 -0.006510335 8 1 0.004529036 0.002287790 -0.000024261 9 6 -0.008411932 0.005382223 0.000169320 10 1 0.002946099 0.001148776 0.000025159 11 6 -0.001536381 -0.007234238 -0.003876618 12 1 -0.001852954 -0.000763072 -0.000046662 13 6 -0.012697399 0.007558860 0.005063849 14 1 0.000336352 -0.001590289 0.000117188 15 6 0.021408776 0.004900858 -0.031351910 16 6 0.042450648 0.000215440 0.004844492 17 6 0.009660604 0.008153217 -0.011388947 18 6 0.001029365 0.004146782 -0.000970510 19 8 -0.001669550 0.005940842 0.001813733 20 1 0.011925579 0.004084952 0.001681098 21 1 0.007214266 -0.002833060 0.001505976 22 8 0.004248100 -0.023918891 0.010630765 23 8 -0.000037144 0.000433111 0.001182429 ------------------------------------------------------------------- Cartesian Forces: Max 0.063725823 RMS 0.013788948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040931368 RMS 0.005024761 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.44D-02 DEPred=-1.40D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 2.4000D+00 1.3564D+00 Trust test= 1.03D+00 RLast= 4.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00984 0.01075 0.01319 0.01736 0.02004 Eigenvalues --- 0.02272 0.02323 0.02499 0.02719 0.02845 Eigenvalues --- 0.03078 0.03514 0.03614 0.03827 0.04229 Eigenvalues --- 0.04386 0.04790 0.05028 0.05499 0.06122 Eigenvalues --- 0.06625 0.06901 0.07457 0.07864 0.08040 Eigenvalues --- 0.08433 0.08936 0.10093 0.10869 0.12310 Eigenvalues --- 0.12963 0.14840 0.15375 0.15742 0.15966 Eigenvalues --- 0.18576 0.19725 0.23731 0.24927 0.25054 Eigenvalues --- 0.25995 0.28108 0.29599 0.32008 0.33119 Eigenvalues --- 0.33478 0.34091 0.34353 0.35062 0.35073 Eigenvalues --- 0.35076 0.35224 0.35726 0.39318 0.43455 Eigenvalues --- 0.44746 0.48879 0.51086 0.56683 1.03993 Eigenvalues --- 1.059141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.47250371D-03 EMin= 9.83620605D-03 Quartic linear search produced a step of 1.73318. Iteration 1 RMS(Cart)= 0.00578681 RMS(Int)= 0.51230698 Iteration 2 RMS(Cart)= 0.05340439 RMS(Int)= 0.50304823 Iteration 3 RMS(Cart)= 0.00924212 RMS(Int)= 0.49167632 Iteration 4 RMS(Cart)= 0.00164266 RMS(Int)= 0.47404680 Iteration 5 RMS(Cart)= 0.02080592 RMS(Int)= 0.44362484 Iteration 6 RMS(Cart)= 0.00863409 RMS(Int)= 0.41175738 Iteration 7 RMS(Cart)= 0.00413587 RMS(Int)= 0.38025527 Iteration 8 RMS(Cart)= 0.00317447 RMS(Int)= 0.34919194 Iteration 9 RMS(Cart)= 0.00321548 RMS(Int)= 0.31865420 Iteration 10 RMS(Cart)= 0.00350246 RMS(Int)= 0.28915395 Iteration 11 RMS(Cart)= 0.00357711 RMS(Int)= 0.26297447 Iteration 12 RMS(Cart)= 0.00252275 RMS(Int)= 0.24797725 Iteration 13 RMS(Cart)= 0.00085019 RMS(Int)= 0.24405280 Iteration 14 RMS(Cart)= 0.00064279 RMS(Int)= 0.24116562 Iteration 15 RMS(Cart)= 0.00058518 RMS(Int)= 0.23854991 Iteration 16 RMS(Cart)= 0.00056067 RMS(Int)= 0.23604000 Iteration 17 RMS(Cart)= 0.00054888 RMS(Int)= 0.23356890 Iteration 18 RMS(Cart)= 0.00054000 RMS(Int)= 0.23109701 Iteration 19 RMS(Cart)= 0.00053117 RMS(Int)= 0.22859514 Iteration 20 RMS(Cart)= 0.00052523 RMS(Int)= 0.22602907 Iteration 21 RMS(Cart)= 0.00052187 RMS(Int)= 0.22334382 Iteration 22 RMS(Cart)= 0.00052124 RMS(Int)= 0.22042393 Iteration 23 RMS(Cart)= 0.00052439 RMS(Int)= 0.21691386 Iteration 24 RMS(Cart)= 0.00053526 RMS(Int)= 0.20972324 Iteration 25 RMS(Cart)= 0.00034388 RMS(Int)= 0.30518973 Iteration 26 RMS(Cart)= 0.00008347 RMS(Int)= 0.30408529 Iteration 27 RMS(Cart)= 0.00008513 RMS(Int)= 0.21233632 Iteration 28 RMS(Cart)= 0.00009884 RMS(Int)= 0.30425246 Iteration 29 RMS(Cart)= 0.00008430 RMS(Int)= 0.21181000 Iteration 30 RMS(Cart)= 0.00009997 RMS(Int)= 0.30489871 Iteration 31 RMS(Cart)= 0.00008360 RMS(Int)= 0.20991059 Iteration 32 RMS(Cart)= 0.00010403 RMS(Int)= 0.30689774 Iteration 33 RMS(Cart)= 0.00007958 RMS(Int)= 0.30316002 New curvilinear step failed, DQL= 7.02D+00 SP=-2.07D-01. Iteration 1 RMS(Cart)= 0.00565666 RMS(Int)= 0.51276082 Iteration 2 RMS(Cart)= 0.05244556 RMS(Int)= 0.50355318 Iteration 3 RMS(Cart)= 0.00901731 RMS(Int)= 0.49192211 Iteration 4 RMS(Cart)= 0.00157706 RMS(Int)= 0.47440446 Iteration 5 RMS(Cart)= 0.02066347 RMS(Int)= 0.44410810 Iteration 6 RMS(Cart)= 0.00849347 RMS(Int)= 0.41225584 Iteration 7 RMS(Cart)= 0.00397842 RMS(Int)= 0.38064533 Iteration 8 RMS(Cart)= 0.00300952 RMS(Int)= 0.34946698 Iteration 9 RMS(Cart)= 0.00305851 RMS(Int)= 0.31883590 Iteration 10 RMS(Cart)= 0.00333853 RMS(Int)= 0.28935574 Iteration 11 RMS(Cart)= 0.00336526 RMS(Int)= 0.26367810 Iteration 12 RMS(Cart)= 0.00221535 RMS(Int)= 0.25020082 Iteration 13 RMS(Cart)= 0.00076967 RMS(Int)= 0.24648113 Iteration 14 RMS(Cart)= 0.00060445 RMS(Int)= 0.24362639 Iteration 15 RMS(Cart)= 0.00055377 RMS(Int)= 0.24100921 Iteration 16 RMS(Cart)= 0.00052612 RMS(Int)= 0.23848340 Iteration 17 RMS(Cart)= 0.00050877 RMS(Int)= 0.23599734 Iteration 18 RMS(Cart)= 0.00049726 RMS(Int)= 0.23351745 Iteration 19 RMS(Cart)= 0.00048956 RMS(Int)= 0.23101483 Iteration 20 RMS(Cart)= 0.00048468 RMS(Int)= 0.22845618 Iteration 21 RMS(Cart)= 0.00048222 RMS(Int)= 0.22579080 Iteration 22 RMS(Cart)= 0.00048223 RMS(Int)= 0.22291745 Iteration 23 RMS(Cart)= 0.00048554 RMS(Int)= 0.21954766 Iteration 24 RMS(Cart)= 0.00049520 RMS(Int)= 0.21380774 Iteration 25 RMS(Cart)= 0.00031011 RMS(Int)= 0.29297806 New curvilinear step failed, DQL= 7.02D+00 SP=-2.07D-01. Iteration 1 RMS(Cart)= 0.00552563 RMS(Int)= 0.51322776 Iteration 2 RMS(Cart)= 0.05153377 RMS(Int)= 0.50406201 Iteration 3 RMS(Cart)= 0.00881007 RMS(Int)= 0.49214377 Iteration 4 RMS(Cart)= 0.00152904 RMS(Int)= 0.47475633 Iteration 5 RMS(Cart)= 0.02052061 RMS(Int)= 0.44461457 Iteration 6 RMS(Cart)= 0.00835635 RMS(Int)= 0.41279543 Iteration 7 RMS(Cart)= 0.00382359 RMS(Int)= 0.38108091 Iteration 8 RMS(Cart)= 0.00284406 RMS(Int)= 0.34979410 Iteration 9 RMS(Cart)= 0.00289982 RMS(Int)= 0.31908234 Iteration 10 RMS(Cart)= 0.00317137 RMS(Int)= 0.28965752 Iteration 11 RMS(Cart)= 0.00314527 RMS(Int)= 0.26459995 Iteration 12 RMS(Cart)= 0.00191110 RMS(Int)= 0.25270267 Iteration 13 RMS(Cart)= 0.00072400 RMS(Int)= 0.24894805 Iteration 14 RMS(Cart)= 0.00057068 RMS(Int)= 0.24599800 Iteration 15 RMS(Cart)= 0.00051391 RMS(Int)= 0.24332051 Iteration 16 RMS(Cart)= 0.00048525 RMS(Int)= 0.24076305 Iteration 17 RMS(Cart)= 0.00046845 RMS(Int)= 0.23825936 Iteration 18 RMS(Cart)= 0.00045790 RMS(Int)= 0.23577047 Iteration 19 RMS(Cart)= 0.00045122 RMS(Int)= 0.23326562 Iteration 20 RMS(Cart)= 0.00044728 RMS(Int)= 0.23071181 Iteration 21 RMS(Cart)= 0.00044562 RMS(Int)= 0.22806139 Iteration 22 RMS(Cart)= 0.00044623 RMS(Int)= 0.22522335 Iteration 23 RMS(Cart)= 0.00044975 RMS(Int)= 0.22195381 Iteration 24 RMS(Cart)= 0.00045880 RMS(Int)= 0.21693643 Iteration 25 RMS(Cart)= 0.00028356 RMS(Int)= 0.20632313 Iteration 26 RMS(Cart)= 0.00010693 RMS(Int)= 0.30990042 Iteration 27 RMS(Cart)= 0.00006442 RMS(Int)= 0.30490746 New curvilinear step failed, DQL= 7.02D+00 SP=-2.06D-01. Iteration 1 RMS(Cart)= 0.00539113 RMS(Int)= 0.51369229 Iteration 2 RMS(Cart)= 0.05243846 RMS(Int)= 0.50381773 Iteration 3 RMS(Cart)= 0.00934165 RMS(Int)= 0.50019765 Iteration 4 RMS(Cart)= 0.01198692 RMS(Int)= 0.48729163 Iteration 5 RMS(Cart)= 0.02109600 RMS(Int)= 0.45791086 Iteration 6 RMS(Cart)= 0.00853350 RMS(Int)= 0.42646946 Iteration 7 RMS(Cart)= 0.00393212 RMS(Int)= 0.39454610 Iteration 8 RMS(Cart)= 0.00277214 RMS(Int)= 0.36301375 Iteration 9 RMS(Cart)= 0.00270583 RMS(Int)= 0.33196706 Iteration 10 RMS(Cart)= 0.00293705 RMS(Int)= 0.30186848 Iteration 11 RMS(Cart)= 0.00306304 RMS(Int)= 0.27470675 Iteration 12 RMS(Cart)= 0.00234177 RMS(Int)= 0.25769995 Iteration 13 RMS(Cart)= 0.00093836 RMS(Int)= 0.25211672 Iteration 14 RMS(Cart)= 0.00057737 RMS(Int)= 0.24881896 Iteration 15 RMS(Cart)= 0.00049150 RMS(Int)= 0.24601511 Iteration 16 RMS(Cart)= 0.00045571 RMS(Int)= 0.24339850 Iteration 17 RMS(Cart)= 0.00043680 RMS(Int)= 0.24086548 Iteration 18 RMS(Cart)= 0.00042570 RMS(Int)= 0.23836479 Iteration 19 RMS(Cart)= 0.00041900 RMS(Int)= 0.23586187 Iteration 20 RMS(Cart)= 0.00041521 RMS(Int)= 0.23332456 Iteration 21 RMS(Cart)= 0.00041366 RMS(Int)= 0.23071180 Iteration 22 RMS(Cart)= 0.00041417 RMS(Int)= 0.22795327 Iteration 23 RMS(Cart)= 0.00041710 RMS(Int)= 0.22488501 Iteration 24 RMS(Cart)= 0.00042395 RMS(Int)= 0.22087645 Iteration 25 RMS(Cart)= 0.00044104 RMS(Int)= 0.14613803 Iteration 26 RMS(Cart)= 0.00021135 RMS(Int)= 0.37048164 Iteration 27 RMS(Cart)= 0.00464082 RMS(Int)= 0.36897461 Iteration 28 RMS(Cart)= 0.00109100 RMS(Int)= 0.33711691 Iteration 29 RMS(Cart)= 0.00055007 RMS(Int)= 0.33322856 Iteration 30 RMS(Cart)= 0.00043128 RMS(Int)= 0.33027999 Iteration 31 RMS(Cart)= 0.00039557 RMS(Int)= 0.32760141 Iteration 32 RMS(Cart)= 0.00037986 RMS(Int)= 0.32503533 Iteration 33 RMS(Cart)= 0.00037201 RMS(Int)= 0.32251661 Iteration 34 RMS(Cart)= 0.00036813 RMS(Int)= 0.32000720 Iteration 35 RMS(Cart)= 0.00036663 RMS(Int)= 0.31747638 Iteration 36 RMS(Cart)= 0.00036682 RMS(Int)= 0.31488982 Iteration 37 RMS(Cart)= 0.00036847 RMS(Int)= 0.31219582 Iteration 38 RMS(Cart)= 0.00037171 RMS(Int)= 0.30929104 Iteration 39 RMS(Cart)= 0.00037729 RMS(Int)= 0.30587936 Iteration 40 RMS(Cart)= 0.00038792 RMS(Int)= 0.29999831 Iteration 41 RMS(Cart)= 0.00024837 RMS(Int)= 0.20849942 New curvilinear step failed, DQL= 7.02D+00 SP=-2.07D-01. Iteration 1 RMS(Cart)= 0.00525769 RMS(Int)= 0.51369609 Iteration 2 RMS(Cart)= 0.04906969 RMS(Int)= 0.50696004 Iteration 3 RMS(Cart)= 0.00842877 RMS(Int)= 0.50420584 Iteration 4 RMS(Cart)= 0.00976002 RMS(Int)= 0.48935838 Iteration 5 RMS(Cart)= 0.01241267 RMS(Int)= 0.46054003 Iteration 6 RMS(Cart)= 0.00381640 RMS(Int)= 0.42914971 Iteration 7 RMS(Cart)= 0.00294892 RMS(Int)= 0.39805967 Iteration 8 RMS(Cart)= 0.00332774 RMS(Int)= 0.36893897 Iteration 9 RMS(Cart)= 0.00308201 RMS(Int)= 0.34630556 Iteration 10 RMS(Cart)= 0.00163415 RMS(Int)= 0.33705726 Iteration 11 RMS(Cart)= 0.00084012 RMS(Int)= 0.33261093 Iteration 12 RMS(Cart)= 0.00061824 RMS(Int)= 0.32935199 Iteration 13 RMS(Cart)= 0.00053507 RMS(Int)= 0.32650411 Iteration 14 RMS(Cart)= 0.00049334 RMS(Int)= 0.32384199 Iteration 15 RMS(Cart)= 0.00046840 RMS(Int)= 0.32127421 Iteration 16 RMS(Cart)= 0.00045186 RMS(Int)= 0.31875321 Iteration 17 RMS(Cart)= 0.00044019 RMS(Int)= 0.31624830 Iteration 18 RMS(Cart)= 0.00043167 RMS(Int)= 0.31373457 Iteration 19 RMS(Cart)= 0.00042541 RMS(Int)= 0.31118622 Iteration 20 RMS(Cart)= 0.00042099 RMS(Int)= 0.30856889 Iteration 21 RMS(Cart)= 0.00041825 RMS(Int)= 0.30582479 Iteration 22 RMS(Cart)= 0.00041741 RMS(Int)= 0.30282823 Iteration 23 RMS(Cart)= 0.00041938 RMS(Int)= 0.29917411 Iteration 24 RMS(Cart)= 0.00042762 RMS(Int)= 0.29055490 Iteration 25 RMS(Cart)= 0.00028228 RMS(Int)= 0.22422695 Iteration 26 RMS(Cart)= 0.00022303 RMS(Int)= 0.28941198 Iteration 27 RMS(Cart)= 0.00028645 RMS(Int)= 0.22607701 Iteration 28 RMS(Cart)= 0.00036242 RMS(Int)= 0.28696989 Iteration 29 RMS(Cart)= 0.00030208 RMS(Int)= 0.22776782 Iteration 30 RMS(Cart)= 0.00034053 RMS(Int)= 0.28648158 Iteration 31 RMS(Cart)= 0.00030609 RMS(Int)= 0.22757142 Iteration 32 RMS(Cart)= 0.00020077 RMS(Int)= 0.28653088 Iteration 33 RMS(Cart)= 0.00030245 RMS(Int)= 0.22896057 Iteration 34 RMS(Cart)= 0.00033178 RMS(Int)= 0.28270219 Iteration 35 RMS(Cart)= 0.00032337 RMS(Int)= 0.23261458 Iteration 36 RMS(Cart)= 0.00029321 RMS(Int)= 0.27747116 Iteration 37 RMS(Cart)= 0.00010862 RMS(Int)= 0.23753721 Iteration 38 RMS(Cart)= 0.00013701 RMS(Int)= 0.27799901 Iteration 39 RMS(Cart)= 0.00034722 RMS(Int)= 0.23739849 Iteration 40 RMS(Cart)= 0.00024570 RMS(Int)= 0.10278765 New curvilinear step failed, DQL= 7.00D+00 SP=-2.04D-01. Iteration 1 RMS(Cart)= 0.00512934 RMS(Int)= 0.51344261 Iteration 2 RMS(Cart)= 0.04823922 RMS(Int)= 0.50681868 Iteration 3 RMS(Cart)= 0.00821969 RMS(Int)= 0.50364922 Iteration 4 RMS(Cart)= 0.00974927 RMS(Int)= 0.48831101 Iteration 5 RMS(Cart)= 0.01239338 RMS(Int)= 0.45962787 Iteration 6 RMS(Cart)= 0.00371834 RMS(Int)= 0.42816586 Iteration 7 RMS(Cart)= 0.00273920 RMS(Int)= 0.39696281 Iteration 8 RMS(Cart)= 0.00310868 RMS(Int)= 0.36796977 Iteration 9 RMS(Cart)= 0.00279854 RMS(Int)= 0.34641330 Iteration 10 RMS(Cart)= 0.00154591 RMS(Int)= 0.33645346 Iteration 11 RMS(Cart)= 0.00076175 RMS(Int)= 0.33195063 Iteration 12 RMS(Cart)= 0.00055514 RMS(Int)= 0.32870788 Iteration 13 RMS(Cart)= 0.00048275 RMS(Int)= 0.32587205 Iteration 14 RMS(Cart)= 0.00044739 RMS(Int)= 0.32321571 Iteration 15 RMS(Cart)= 0.00042665 RMS(Int)= 0.32064880 Iteration 16 RMS(Cart)= 0.00041315 RMS(Int)= 0.31812454 Iteration 17 RMS(Cart)= 0.00040382 RMS(Int)= 0.31561221 Iteration 18 RMS(Cart)= 0.00039721 RMS(Int)= 0.31308607 Iteration 19 RMS(Cart)= 0.00039257 RMS(Int)= 0.31051805 Iteration 20 RMS(Cart)= 0.00038957 RMS(Int)= 0.30786865 Iteration 21 RMS(Cart)= 0.00038816 RMS(Int)= 0.30506698 Iteration 22 RMS(Cart)= 0.00038867 RMS(Int)= 0.30194413 Iteration 23 RMS(Cart)= 0.00039237 RMS(Int)= 0.29784054 Iteration 24 RMS(Cart)= 0.00040480 RMS(Int)= 0.15992932 New curvilinear step failed, DQL= 7.00D+00 SP=-2.12D-01. Iteration 1 RMS(Cart)= 0.00500647 RMS(Int)= 0.51320011 Iteration 2 RMS(Cart)= 0.04745718 RMS(Int)= 0.50668513 Iteration 3 RMS(Cart)= 0.00805375 RMS(Int)= 0.50312132 Iteration 4 RMS(Cart)= 0.00973053 RMS(Int)= 0.48717502 Iteration 5 RMS(Cart)= 0.01237024 RMS(Int)= 0.45861970 Iteration 6 RMS(Cart)= 0.00363210 RMS(Int)= 0.42707586 Iteration 7 RMS(Cart)= 0.00253123 RMS(Int)= 0.39578284 Iteration 8 RMS(Cart)= 0.00288432 RMS(Int)= 0.36702397 Iteration 9 RMS(Cart)= 0.00252591 RMS(Int)= 0.34548078 Iteration 10 RMS(Cart)= 0.00141121 RMS(Int)= 0.33527315 Iteration 11 RMS(Cart)= 0.00066728 RMS(Int)= 0.33094688 Iteration 12 RMS(Cart)= 0.00049679 RMS(Int)= 0.32777185 Iteration 13 RMS(Cart)= 0.00043753 RMS(Int)= 0.32496590 Iteration 14 RMS(Cart)= 0.00040853 RMS(Int)= 0.32232312 Iteration 15 RMS(Cart)= 0.00039157 RMS(Int)= 0.31976073 Iteration 16 RMS(Cart)= 0.00038063 RMS(Int)= 0.31723465 Iteration 17 RMS(Cart)= 0.00037320 RMS(Int)= 0.31471487 Iteration 18 RMS(Cart)= 0.00036809 RMS(Int)= 0.31217482 Iteration 19 RMS(Cart)= 0.00036471 RMS(Int)= 0.30958364 Iteration 20 RMS(Cart)= 0.00036280 RMS(Int)= 0.30689494 Iteration 21 RMS(Cart)= 0.00036243 RMS(Int)= 0.30401885 Iteration 22 RMS(Cart)= 0.00036410 RMS(Int)= 0.30071538 Iteration 23 RMS(Cart)= 0.00036961 RMS(Int)= 0.29572885 Iteration 24 RMS(Cart)= 0.00038940 RMS(Int)= 0.21525137 Iteration 25 RMS(Cart)= 0.00026045 RMS(Int)= 0.29925316 Iteration 26 RMS(Cart)= 0.00020656 RMS(Int)= 0.21383473 Iteration 27 RMS(Cart)= 0.00026635 RMS(Int)= 0.30131891 Iteration 28 RMS(Cart)= 0.00033639 RMS(Int)= 0.21130841 Iteration 29 RMS(Cart)= 0.00028286 RMS(Int)= 0.30309438 Iteration 30 RMS(Cart)= 0.00031749 RMS(Int)= 0.21077168 Iteration 31 RMS(Cart)= 0.00028687 RMS(Int)= 0.30293225 Iteration 32 RMS(Cart)= 0.00018723 RMS(Int)= 0.21078731 Iteration 33 RMS(Cart)= 0.00028291 RMS(Int)= 0.30436001 Iteration 34 RMS(Cart)= 0.00031064 RMS(Int)= 0.20698684 Iteration 35 RMS(Cart)= 0.00030563 RMS(Int)= 0.30799686 Iteration 36 RMS(Cart)= 0.00027793 RMS(Int)= 0.20191040 Iteration 37 RMS(Cart)= 0.00033307 RMS(Int)= 0.31334996 Iteration 38 RMS(Cart)= 0.00023324 RMS(Int)= 0.29263347 Iteration 39 RMS(Cart)= 0.00007557 RMS(Int)= 0.22269957 Iteration 40 RMS(Cart)= 0.00021483 RMS(Int)= 0.29249234 Iteration 41 RMS(Cart)= 0.00024234 RMS(Int)= 0.22042212 Iteration 42 RMS(Cart)= 0.00022846 RMS(Int)= 0.29452147 Iteration 43 RMS(Cart)= 0.00023178 RMS(Int)= 0.21870991 Iteration 44 RMS(Cart)= 0.00023813 RMS(Int)= 0.29623823 Iteration 45 RMS(Cart)= 0.00022349 RMS(Int)= 0.21634020 Iteration 46 RMS(Cart)= 0.00025092 RMS(Int)= 0.29880204 Iteration 47 RMS(Cart)= 0.00035907 RMS(Int)= 0.21453171 Iteration 48 RMS(Cart)= 0.00026469 RMS(Int)= 0.29876158 Iteration 49 RMS(Cart)= 0.00020857 RMS(Int)= 0.21582904 Iteration 50 RMS(Cart)= 0.00025540 RMS(Int)= 0.29872539 Iteration 51 RMS(Cart)= 0.00021022 RMS(Int)= 0.21442267 Iteration 52 RMS(Cart)= 0.00026175 RMS(Int)= 0.30069951 Iteration 53 RMS(Cart)= 0.00034287 RMS(Int)= 0.21224945 Iteration 54 RMS(Cart)= 0.00027670 RMS(Int)= 0.30186669 Iteration 55 RMS(Cart)= 0.00019385 RMS(Int)= 0.21143177 Iteration 56 RMS(Cart)= 0.00027848 RMS(Int)= 0.30375570 Iteration 57 RMS(Cart)= 0.00031707 RMS(Int)= 0.20769568 Iteration 58 RMS(Cart)= 0.00030085 RMS(Int)= 0.30723577 Iteration 59 RMS(Cart)= 0.00028505 RMS(Int)= 0.20382502 Iteration 60 RMS(Cart)= 0.00032212 RMS(Int)= 0.31131030 Iteration 61 RMS(Cart)= 0.00025060 RMS(Int)= 0.17666339 Iteration 62 RMS(Cart)= 0.00014603 RMS(Int)= 0.33899538 Iteration 63 RMS(Cart)= 0.00016127 RMS(Int)= 0.32419851 Iteration 64 RMS(Cart)= 0.00013655 RMS(Int)= 0.32021537 Iteration 65 RMS(Cart)= 0.00016374 RMS(Int)= 0.16823057 Iteration 66 RMS(Cart)= 0.00015853 RMS(Int)= 0.34749759 Iteration 67 RMS(Cart)= 0.00132524 RMS(Int)= 0.34423740 Iteration 68 RMS(Cart)= 0.00036249 RMS(Int)= 0.31453177 Iteration 69 RMS(Cart)= 0.00028561 RMS(Int)= 0.31176301 Iteration 70 RMS(Cart)= 0.00029131 RMS(Int)= 0.30869697 Iteration 71 RMS(Cart)= 0.00029979 RMS(Int)= 0.30475073 Iteration 72 RMS(Cart)= 0.00031569 RMS(Int)= 0.27587249 Iteration 73 RMS(Cart)= 0.00009966 RMS(Int)= 0.23951861 Iteration 74 RMS(Cart)= 0.00020667 RMS(Int)= 0.27483729 Iteration 75 RMS(Cart)= 0.00032501 RMS(Int)= 0.23987333 Iteration 76 RMS(Cart)= 0.00021092 RMS(Int)= 0.25099740 New curvilinear step failed, DQL= 7.01D+00 SP=-2.11D-01. Iteration 1 RMS(Cart)= 0.00488950 RMS(Int)= 0.51293734 Iteration 2 RMS(Cart)= 0.04447662 RMS(Int)= 0.50723773 Iteration 3 RMS(Cart)= 0.00752009 RMS(Int)= 0.49398633 Iteration 4 RMS(Cart)= 0.01150210 RMS(Int)= 0.46549633 Iteration 5 RMS(Cart)= 0.00336534 RMS(Int)= 0.43350858 Iteration 6 RMS(Cart)= 0.00239211 RMS(Int)= 0.40197868 Iteration 7 RMS(Cart)= 0.00265885 RMS(Int)= 0.37232220 Iteration 8 RMS(Cart)= 0.00245751 RMS(Int)= 0.34795141 Iteration 9 RMS(Cart)= 0.00152744 RMS(Int)= 0.33543721 Iteration 10 RMS(Cart)= 0.00066640 RMS(Int)= 0.33074983 Iteration 11 RMS(Cart)= 0.00047375 RMS(Int)= 0.32749259 Iteration 12 RMS(Cart)= 0.00041258 RMS(Int)= 0.32465342 Iteration 13 RMS(Cart)= 0.00038389 RMS(Int)= 0.32199281 Iteration 14 RMS(Cart)= 0.00036752 RMS(Int)= 0.31941932 Iteration 15 RMS(Cart)= 0.00035714 RMS(Int)= 0.31688588 Iteration 16 RMS(Cart)= 0.00035019 RMS(Int)= 0.31436123 Iteration 17 RMS(Cart)= 0.00034547 RMS(Int)= 0.31181837 Iteration 18 RMS(Cart)= 0.00034241 RMS(Int)= 0.30922649 Iteration 19 RMS(Cart)= 0.00034074 RMS(Int)= 0.30653990 Iteration 20 RMS(Cart)= 0.00034050 RMS(Int)= 0.30367114 Iteration 21 RMS(Cart)= 0.00034216 RMS(Int)= 0.30039004 Iteration 22 RMS(Cart)= 0.00034737 RMS(Int)= 0.29553979 Iteration 23 RMS(Cart)= 0.00036521 RMS(Int)= 0.21437980 Iteration 24 RMS(Cart)= 0.00025580 RMS(Int)= 0.30021354 Iteration 25 RMS(Cart)= 0.00031939 RMS(Int)= 0.21325297 Iteration 26 RMS(Cart)= 0.00026372 RMS(Int)= 0.30003880 Iteration 27 RMS(Cart)= 0.00018749 RMS(Int)= 0.21405121 Iteration 28 RMS(Cart)= 0.00025661 RMS(Int)= 0.30066108 Iteration 29 RMS(Cart)= 0.00031681 RMS(Int)= 0.21250151 Iteration 30 RMS(Cart)= 0.00026667 RMS(Int)= 0.30124243 Iteration 31 RMS(Cart)= 0.00030882 RMS(Int)= 0.21295202 Iteration 32 RMS(Cart)= 0.00026584 RMS(Int)= 0.29896862 Iteration 33 RMS(Cart)= 0.00019215 RMS(Int)= 0.21572778 Iteration 34 RMS(Cart)= 0.00024833 RMS(Int)= 0.29844797 Iteration 35 RMS(Cart)= 0.00019673 RMS(Int)= 0.21483482 Iteration 36 RMS(Cart)= 0.00025133 RMS(Int)= 0.30005716 Iteration 37 RMS(Cart)= 0.00032345 RMS(Int)= 0.21278884 Iteration 38 RMS(Cart)= 0.00026466 RMS(Int)= 0.30111375 Iteration 39 RMS(Cart)= 0.00031088 RMS(Int)= 0.21299286 Iteration 40 RMS(Cart)= 0.00026503 RMS(Int)= 0.29916819 Iteration 41 RMS(Cart)= 0.00019171 RMS(Int)= 0.21546748 Iteration 42 RMS(Cart)= 0.00024917 RMS(Int)= 0.29879834 Iteration 43 RMS(Cart)= 0.00019538 RMS(Int)= 0.21416908 Iteration 44 RMS(Cart)= 0.00025426 RMS(Int)= 0.30079422 Iteration 45 RMS(Cart)= 0.00031834 RMS(Int)= 0.21159618 Iteration 46 RMS(Cart)= 0.00027020 RMS(Int)= 0.30266711 Iteration 47 RMS(Cart)= 0.00029954 RMS(Int)= 0.21090696 Iteration 48 RMS(Cart)= 0.00027484 RMS(Int)= 0.30280275 Iteration 49 RMS(Cart)= 0.00029686 RMS(Int)= 0.21127547 Iteration 50 RMS(Cart)= 0.00027353 RMS(Int)= 0.30171045 Iteration 51 RMS(Cart)= 0.00018017 RMS(Int)= 0.21240015 Iteration 52 RMS(Cart)= 0.00026427 RMS(Int)= 0.30238166 Iteration 53 RMS(Cart)= 0.00030446 RMS(Int)= 0.21017136 Iteration 54 RMS(Cart)= 0.00027757 RMS(Int)= 0.30417903 Iteration 55 RMS(Cart)= 0.00028755 RMS(Int)= 0.20898089 Iteration 56 RMS(Cart)= 0.00028427 RMS(Int)= 0.30526799 Iteration 57 RMS(Cart)= 0.00027812 RMS(Int)= 0.20783690 Iteration 58 RMS(Cart)= 0.00029017 RMS(Int)= 0.30655255 Iteration 59 RMS(Cart)= 0.00026799 RMS(Int)= 0.20585681 Iteration 60 RMS(Cart)= 0.00030002 RMS(Int)= 0.30885262 Iteration 61 RMS(Cart)= 0.00025040 RMS(Int)= 0.19996214 Iteration 62 RMS(Cart)= 0.00032988 RMS(Int)= 0.31519453 Iteration 63 RMS(Cart)= 0.00020086 RMS(Int)= 0.30705104 Iteration 64 RMS(Cart)= 0.00015301 RMS(Int)= 0.20731507 Iteration 65 RMS(Cart)= 0.00029123 RMS(Int)= 0.30760417 Iteration 66 RMS(Cart)= 0.00026230 RMS(Int)= 0.19983053 Iteration 67 RMS(Cart)= 0.00033034 RMS(Int)= 0.31535787 Iteration 68 RMS(Cart)= 0.00019989 RMS(Int)= 0.30781009 Iteration 69 RMS(Cart)= 0.00025216 RMS(Int)= 0.20668120 Iteration 70 RMS(Cart)= 0.00029771 RMS(Int)= 0.30699441 Iteration 71 RMS(Cart)= 0.00026205 RMS(Int)= 0.20657526 Iteration 72 RMS(Cart)= 0.00029704 RMS(Int)= 0.30776258 Iteration 73 RMS(Cart)= 0.00025776 RMS(Int)= 0.20434911 Iteration 74 RMS(Cart)= 0.00030764 RMS(Int)= 0.31048296 Iteration 75 RMS(Cart)= 0.00023764 RMS(Int)= 0.19029912 Iteration 76 RMS(Cart)= 0.00011998 RMS(Int)= 0.32503135 Iteration 77 RMS(Cart)= 0.00010371 RMS(Int)= 0.17564626 Iteration 78 RMS(Cart)= 0.00014135 RMS(Int)= 0.33983347 Iteration 79 RMS(Cart)= 0.00035510 RMS(Int)= 0.33114552 Iteration 80 RMS(Cart)= 0.00007771 RMS(Int)= 0.32856229 Iteration 81 RMS(Cart)= 0.00009424 RMS(Int)= 0.32579869 Iteration 82 RMS(Cart)= 0.00011175 RMS(Int)= 0.32254159 Iteration 83 RMS(Cart)= 0.00013250 RMS(Int)= 0.31663033 Iteration 84 RMS(Cart)= 0.00017522 RMS(Int)= 0.19730575 Iteration 85 RMS(Cart)= 0.00034541 RMS(Int)= 0.31762249 Iteration 86 RMS(Cart)= 0.00017797 RMS(Int)= 0.30985386 Iteration 87 RMS(Cart)= 0.00023340 RMS(Int)= 0.20473722 Iteration 88 RMS(Cart)= 0.00030791 RMS(Int)= 0.30922862 Iteration 89 RMS(Cart)= 0.00024389 RMS(Int)= 0.20336113 Iteration 90 RMS(Cart)= 0.00031311 RMS(Int)= 0.31145493 Iteration 91 RMS(Cart)= 0.00022919 RMS(Int)= 0.18218640 Iteration 92 RMS(Cart)= 0.00013231 RMS(Int)= 0.33323360 Iteration 93 RMS(Cart)= 0.00003382 RMS(Int)= 0.33021073 Iteration 94 RMS(Cart)= 0.00005448 RMS(Int)= 0.32345953 Iteration 95 RMS(Cart)= 0.00011322 RMS(Int)= 0.19141309 Iteration 96 RMS(Cart)= 0.00037610 RMS(Int)= 0.32366688 Iteration 97 RMS(Cart)= 0.00012831 RMS(Int)= 0.31987044 Iteration 98 RMS(Cart)= 0.00015253 RMS(Int)= 0.27077803 New curvilinear step failed, DQL= 7.02D+00 SP=-2.09D-01. Iteration 1 RMS(Cart)= 0.00477887 RMS(Int)= 0.51226837 Iteration 2 RMS(Cart)= 0.04366811 RMS(Int)= 0.50689014 Iteration 3 RMS(Cart)= 0.00738672 RMS(Int)= 0.49332689 Iteration 4 RMS(Cart)= 0.01148021 RMS(Int)= 0.46502322 Iteration 5 RMS(Cart)= 0.00329885 RMS(Int)= 0.43289480 Iteration 6 RMS(Cart)= 0.00225617 RMS(Int)= 0.40129047 Iteration 7 RMS(Cart)= 0.00248198 RMS(Int)= 0.37141035 Iteration 8 RMS(Cart)= 0.00231704 RMS(Int)= 0.34699110 Iteration 9 RMS(Cart)= 0.00142878 RMS(Int)= 0.33463740 Iteration 10 RMS(Cart)= 0.00062490 RMS(Int)= 0.32999185 Iteration 11 RMS(Cart)= 0.00044736 RMS(Int)= 0.32673896 Iteration 12 RMS(Cart)= 0.00039039 RMS(Int)= 0.32389766 Iteration 13 RMS(Cart)= 0.00036351 RMS(Int)= 0.32123317 Iteration 14 RMS(Cart)= 0.00034811 RMS(Int)= 0.31865525 Iteration 15 RMS(Cart)= 0.00033832 RMS(Int)= 0.31611715 Iteration 16 RMS(Cart)= 0.00033175 RMS(Int)= 0.31358771 Iteration 17 RMS(Cart)= 0.00032728 RMS(Int)= 0.31103979 Iteration 18 RMS(Cart)= 0.00032436 RMS(Int)= 0.30844224 Iteration 19 RMS(Cart)= 0.00032277 RMS(Int)= 0.30574853 Iteration 20 RMS(Cart)= 0.00032254 RMS(Int)= 0.30286887 Iteration 21 RMS(Cart)= 0.00032415 RMS(Int)= 0.29956391 Iteration 22 RMS(Cart)= 0.00032921 RMS(Int)= 0.29458570 Iteration 23 RMS(Cart)= 0.00034693 RMS(Int)= 0.21596955 Iteration 24 RMS(Cart)= 0.00023748 RMS(Int)= 0.29823052 Iteration 25 RMS(Cart)= 0.00031145 RMS(Int)= 0.21551593 Iteration 26 RMS(Cart)= 0.00024292 RMS(Int)= 0.29589053 Iteration 27 RMS(Cart)= 0.00019242 RMS(Int)= 0.21877490 Iteration 28 RMS(Cart)= 0.00022445 RMS(Int)= 0.29460341 Iteration 29 RMS(Cart)= 0.00019937 RMS(Int)= 0.21960424 Iteration 30 RMS(Cart)= 0.00021934 RMS(Int)= 0.29435650 Iteration 31 RMS(Cart)= 0.00020124 RMS(Int)= 0.21942636 Iteration 32 RMS(Cart)= 0.00021952 RMS(Int)= 0.29487032 Iteration 33 RMS(Cart)= 0.00019951 RMS(Int)= 0.21826830 Iteration 34 RMS(Cart)= 0.00022473 RMS(Int)= 0.29633312 Iteration 35 RMS(Cart)= 0.00032861 RMS(Int)= 0.21714459 Iteration 36 RMS(Cart)= 0.00039681 RMS(Int)= 0.29635361 Iteration 37 RMS(Cart)= 0.00033299 RMS(Int)= 0.21502287 Iteration 38 RMS(Cart)= 0.00024234 RMS(Int)= 0.29904960 Iteration 39 RMS(Cart)= 0.00030588 RMS(Int)= 0.21473123 Iteration 40 RMS(Cart)= 0.00024591 RMS(Int)= 0.29705214 Iteration 41 RMS(Cart)= 0.00018795 RMS(Int)= 0.21751309 Iteration 42 RMS(Cart)= 0.00022960 RMS(Int)= 0.29626972 Iteration 43 RMS(Cart)= 0.00019299 RMS(Int)= 0.21744982 Iteration 44 RMS(Cart)= 0.00022869 RMS(Int)= 0.29700465 Iteration 45 RMS(Cart)= 0.00032342 RMS(Int)= 0.21659924 Iteration 46 RMS(Cart)= 0.00023618 RMS(Int)= 0.29445739 Iteration 47 RMS(Cart)= 0.00019886 RMS(Int)= 0.22029254 Iteration 48 RMS(Cart)= 0.00021596 RMS(Int)= 0.29237438 Iteration 49 RMS(Cart)= 0.00020974 RMS(Int)= 0.22220806 Iteration 50 RMS(Cart)= 0.00020607 RMS(Int)= 0.29042412 Iteration 51 RMS(Cart)= 0.00021842 RMS(Int)= 0.22423676 Iteration 52 RMS(Cart)= 0.00033233 RMS(Int)= 0.28921720 Iteration 53 RMS(Cart)= 0.00022769 RMS(Int)= 0.22136292 Iteration 54 RMS(Cart)= 0.00020713 RMS(Int)= 0.29347477 Iteration 55 RMS(Cart)= 0.00035271 RMS(Int)= 0.22001796 Iteration 56 RMS(Cart)= 0.00037148 RMS(Int)= 0.29294354 Iteration 57 RMS(Cart)= 0.00035814 RMS(Int)= 0.22020871 Iteration 58 RMS(Cart)= 0.00036887 RMS(Int)= 0.29302533 Iteration 59 RMS(Cart)= 0.00035826 RMS(Int)= 0.21986835 Iteration 60 RMS(Cart)= 0.00037108 RMS(Int)= 0.29360130 Iteration 61 RMS(Cart)= 0.00035465 RMS(Int)= 0.21887042 Iteration 62 RMS(Cart)= 0.00022320 RMS(Int)= 0.29368457 Iteration 63 RMS(Cart)= 0.00020409 RMS(Int)= 0.22086949 Iteration 64 RMS(Cart)= 0.00021235 RMS(Int)= 0.29226541 Iteration 65 RMS(Cart)= 0.00021080 RMS(Int)= 0.22219984 Iteration 66 RMS(Cart)= 0.00020551 RMS(Int)= 0.29081887 Iteration 67 RMS(Cart)= 0.00021716 RMS(Int)= 0.22374663 Iteration 68 RMS(Cart)= 0.00033556 RMS(Int)= 0.28991364 Iteration 69 RMS(Cart)= 0.00038277 RMS(Int)= 0.22319293 Iteration 70 RMS(Cart)= 0.00034336 RMS(Int)= 0.28943314 Iteration 71 RMS(Cart)= 0.00022609 RMS(Int)= 0.22319624 Iteration 72 RMS(Cart)= 0.00019839 RMS(Int)= 0.29129387 Iteration 73 RMS(Cart)= 0.00021599 RMS(Int)= 0.22219981 Iteration 74 RMS(Cart)= 0.00020400 RMS(Int)= 0.29203313 Iteration 75 RMS(Cart)= 0.00021311 RMS(Int)= 0.22175845 Iteration 76 RMS(Cart)= 0.00020657 RMS(Int)= 0.29231755 Iteration 77 RMS(Cart)= 0.00021161 RMS(Int)= 0.22161389 Iteration 78 RMS(Cart)= 0.00020757 RMS(Int)= 0.29236387 Iteration 79 RMS(Cart)= 0.00021128 RMS(Int)= 0.22165259 Iteration 80 RMS(Cart)= 0.00020738 RMS(Int)= 0.29223709 Iteration 81 RMS(Cart)= 0.00021173 RMS(Int)= 0.22186356 Iteration 82 RMS(Cart)= 0.00020644 RMS(Int)= 0.29190215 Iteration 83 RMS(Cart)= 0.00021307 RMS(Int)= 0.22231057 Iteration 84 RMS(Cart)= 0.00020438 RMS(Int)= 0.29122260 Iteration 85 RMS(Cart)= 0.00021585 RMS(Int)= 0.22315515 Iteration 86 RMS(Cart)= 0.00020048 RMS(Int)= 0.28983061 Iteration 87 RMS(Cart)= 0.00022161 RMS(Int)= 0.22478269 Iteration 88 RMS(Cart)= 0.00032692 RMS(Int)= 0.28865945 Iteration 89 RMS(Cart)= 0.00023039 RMS(Int)= 0.22249710 Iteration 90 RMS(Cart)= 0.00020126 RMS(Int)= 0.29226105 Iteration 91 RMS(Cart)= 0.00021328 RMS(Int)= 0.22017354 Iteration 92 RMS(Cart)= 0.00021343 RMS(Int)= 0.29449092 Iteration 93 RMS(Cart)= 0.00034439 RMS(Int)= 0.21915116 Iteration 94 RMS(Cart)= 0.00037883 RMS(Int)= 0.29383142 Iteration 95 RMS(Cart)= 0.00035181 RMS(Int)= 0.21913572 Iteration 96 RMS(Cart)= 0.00037718 RMS(Int)= 0.29439152 Iteration 97 RMS(Cart)= 0.00034908 RMS(Int)= 0.21775291 Iteration 98 RMS(Cart)= 0.00022831 RMS(Int)= 0.29549348 Iteration 99 RMS(Cart)= 0.00019652 RMS(Int)= 0.21872206 Iteration100 RMS(Cart)= 0.00022228 RMS(Int)= 0.29531531 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00467502 RMS(Int)= 0.51160328 Iteration 2 RMS(Cart)= 0.04291230 RMS(Int)= 0.50657712 Iteration 3 RMS(Cart)= 0.00725580 RMS(Int)= 0.49272065 Iteration 4 RMS(Cart)= 0.01146038 RMS(Int)= 0.46463395 Iteration 5 RMS(Cart)= 0.00324534 RMS(Int)= 0.43256524 Iteration 6 RMS(Cart)= 0.00212004 RMS(Int)= 0.40085882 Iteration 7 RMS(Cart)= 0.00234287 RMS(Int)= 0.37086483 Iteration 8 RMS(Cart)= 0.00219148 RMS(Int)= 0.34636490 Iteration 9 RMS(Cart)= 0.00135021 RMS(Int)= 0.33399645 Iteration 10 RMS(Cart)= 0.00059098 RMS(Int)= 0.32934179 Iteration 11 RMS(Cart)= 0.00042333 RMS(Int)= 0.32608035 Iteration 12 RMS(Cart)= 0.00036939 RMS(Int)= 0.32323188 Iteration 13 RMS(Cart)= 0.00034389 RMS(Int)= 0.32056118 Iteration 14 RMS(Cart)= 0.00032926 RMS(Int)= 0.31797776 Iteration 15 RMS(Cart)= 0.00031993 RMS(Int)= 0.31543477 Iteration 16 RMS(Cart)= 0.00031366 RMS(Int)= 0.31290092 Iteration 17 RMS(Cart)= 0.00030937 RMS(Int)= 0.31034899 Iteration 18 RMS(Cart)= 0.00030656 RMS(Int)= 0.30774772 Iteration 19 RMS(Cart)= 0.00030500 RMS(Int)= 0.30505040 Iteration 20 RMS(Cart)= 0.00030474 RMS(Int)= 0.30216674 Iteration 21 RMS(Cart)= 0.00030621 RMS(Int)= 0.29885559 Iteration 22 RMS(Cart)= 0.00031097 RMS(Int)= 0.29385117 Iteration 23 RMS(Cart)= 0.00032780 RMS(Int)= 0.21666601 Iteration 24 RMS(Cart)= 0.00022435 RMS(Int)= 0.29732997 Iteration 25 RMS(Cart)= 0.00029555 RMS(Int)= 0.21630334 Iteration 26 RMS(Cart)= 0.00038867 RMS(Int)= 0.29701359 Iteration 27 RMS(Cart)= 0.00030367 RMS(Int)= 0.21339184 Iteration 28 RMS(Cart)= 0.00024014 RMS(Int)= 0.30087258 Iteration 29 RMS(Cart)= 0.00027108 RMS(Int)= 0.21178779 Iteration 30 RMS(Cart)= 0.00024883 RMS(Int)= 0.30200525 Iteration 31 RMS(Cart)= 0.00026116 RMS(Int)= 0.21123369 Iteration 32 RMS(Cart)= 0.00025185 RMS(Int)= 0.30229800 Iteration 33 RMS(Cart)= 0.00025840 RMS(Int)= 0.21117890 Iteration 34 RMS(Cart)= 0.00025213 RMS(Int)= 0.30216322 Iteration 35 RMS(Cart)= 0.00025911 RMS(Int)= 0.21148537 Iteration 36 RMS(Cart)= 0.00025090 RMS(Int)= 0.30159952 Iteration 37 RMS(Cart)= 0.00026293 RMS(Int)= 0.21226455 Iteration 38 RMS(Cart)= 0.00024747 RMS(Int)= 0.30022825 Iteration 39 RMS(Cart)= 0.00016135 RMS(Int)= 0.21361494 Iteration 40 RMS(Cart)= 0.00023804 RMS(Int)= 0.30080067 Iteration 41 RMS(Cart)= 0.00027308 RMS(Int)= 0.21148197 Iteration 42 RMS(Cart)= 0.00024938 RMS(Int)= 0.30249357 Iteration 43 RMS(Cart)= 0.00025877 RMS(Int)= 0.21039654 Iteration 44 RMS(Cart)= 0.00025489 RMS(Int)= 0.30345376 Iteration 45 RMS(Cart)= 0.00025127 RMS(Int)= 0.20944804 Iteration 46 RMS(Cart)= 0.00025928 RMS(Int)= 0.30450455 Iteration 47 RMS(Cart)= 0.00024384 RMS(Int)= 0.20794365 Iteration 48 RMS(Cart)= 0.00026596 RMS(Int)= 0.30628505 Iteration 49 RMS(Cart)= 0.00023171 RMS(Int)= 0.20434293 Iteration 50 RMS(Cart)= 0.00028208 RMS(Int)= 0.31029558 Iteration 51 RMS(Cart)= 0.00020417 RMS(Int)= 0.21114657 New curvilinear step failed, DQL= 7.01D+00 SP=-2.14D-01. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.06318767 RMS(Int)= 0.51456841 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.41675573 RMS(Int)= 0.55850022 Old curvilinear step not converged, using linear step OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.00015312 RMS(Int)= 0.00004418 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00004406 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03699 -0.00059 -0.00298 -0.00189 0.01918 2.05617 R2 1.93237 0.02143 -0.03161 0.05332 0.03067 1.96304 R3 2.88515 -0.00223 0.02959 -0.02484 0.00878 2.89393 R4 2.94043 0.00222 0.04785 -0.00548 0.04984 2.99026 R5 3.13795 0.01834 0.31632 0.02102 0.34950 3.48745 R6 3.41569 0.01447 0.23289 0.00982 0.24485 3.66054 R7 2.05045 -0.00198 0.00226 -0.00404 -0.00153 2.04891 R8 2.05624 -0.00122 -0.00221 -0.00216 -0.00394 2.05230 R9 2.89327 0.00179 0.00163 0.00108 0.00382 2.89709 R10 2.03712 -0.00194 0.00181 -0.00581 0.00107 2.03820 R11 2.56193 0.00109 0.01650 0.00574 0.02454 2.58647 R12 4.16572 0.04093 0.00000 0.00000 0.00020 4.16591 R13 2.02886 -0.00056 0.00225 -0.00094 0.00673 2.03559 R14 2.67603 -0.00494 -0.00644 -0.02476 -0.02998 2.64605 R15 2.03025 -0.00059 0.00149 -0.00008 0.00295 2.03320 R16 2.55821 0.00533 0.02039 0.01061 0.03494 2.59315 R17 2.03394 -0.00153 0.00085 -0.00386 -0.00222 2.03172 R18 4.24429 0.02108 0.00000 0.00000 0.00013 4.24442 R19 2.92429 -0.00068 -0.02761 0.02046 -0.00460 2.91968 R20 2.60518 0.00831 -0.01029 0.01616 0.00888 2.61407 R21 2.22370 0.02639 0.00543 0.01574 0.02246 2.24616 R22 2.55951 0.00893 0.02302 0.01369 0.03757 2.59708 R23 2.00779 -0.00164 0.02102 -0.01200 0.02515 2.03294 R24 2.79215 0.00178 0.00614 0.00113 0.00800 2.80014 R25 2.00745 -0.00192 0.01697 -0.01082 0.01400 2.02146 R26 2.62024 0.00277 0.00189 0.00520 0.00733 2.62757 R27 2.24998 0.00073 -0.00132 0.00095 -0.00009 2.24989 A1 1.96484 0.00091 0.03787 0.02030 0.05486 2.01970 A2 2.04726 -0.00049 0.01131 -0.02517 -0.01458 2.03267 A3 2.00102 -0.00156 -0.00898 -0.01021 -0.01619 1.98483 A4 1.91430 -0.00022 0.02098 0.01408 0.03405 1.94835 A5 1.51678 0.00180 -0.06858 0.01003 -0.05446 1.46232 A6 1.95006 0.00023 -0.00768 0.00363 -0.01026 1.93980 A7 3.13612 0.00531 0.11576 0.06680 -0.15879 2.97733 A8 2.22386 0.00153 0.01665 -0.04749 -0.03793 2.18593 A9 1.92367 0.00105 0.00646 0.00031 0.00691 1.93059 A10 1.95528 -0.00337 -0.00079 -0.03226 -0.03317 1.92210 A11 1.92660 0.00109 0.00564 0.00593 0.01133 1.93793 A12 1.87293 0.00021 0.00965 -0.00200 0.00769 1.88062 A13 1.94044 -0.00042 -0.00873 0.00879 -0.00029 1.94016 A14 1.84319 0.00137 -0.01306 0.01949 0.00675 1.84994 A15 1.99893 0.00066 0.00602 -0.00248 0.00793 2.00686 A16 2.15887 -0.00124 -0.02234 0.00508 -0.02430 2.13457 A17 1.46540 -0.00025 0.07435 0.00194 0.07529 1.54069 A18 2.08124 0.00067 -0.00168 0.00389 0.00350 2.08475 A19 1.82317 -0.00174 -0.06570 -0.02739 -0.09305 1.73013 A20 1.70272 0.00141 0.04577 0.00408 0.05065 1.75338 A21 2.10332 0.00035 -0.00800 0.00975 -0.00336 2.09996 A22 2.06739 0.00098 -0.00183 -0.00363 -0.00578 2.06161 A23 2.09744 -0.00144 -0.00069 -0.01050 -0.01136 2.08608 A24 2.08727 -0.00094 -0.00496 -0.00414 -0.00905 2.07823 A25 2.07420 0.00136 0.00123 0.00175 -0.00063 2.07357 A26 2.09495 -0.00020 -0.01182 0.01054 -0.00010 2.09485 A27 2.09353 -0.00336 -0.03682 0.00849 -0.03213 2.06139 A28 2.02804 0.00155 0.00190 0.00052 0.00294 2.03098 A29 1.72954 0.00248 0.04321 -0.00380 0.03967 1.76921 A30 2.09299 0.00089 0.00993 -0.00377 0.00693 2.09992 A31 1.59856 0.00330 0.03662 -0.01008 0.02671 1.62527 A32 1.73344 -0.00361 -0.01410 0.00075 -0.01385 1.71959 A33 1.59289 -0.00140 -0.03888 0.02255 -0.01818 1.57471 A34 1.94696 -0.00185 -0.05403 -0.00405 -0.04907 1.89789 A35 1.87473 -0.00227 0.00333 -0.01069 -0.00954 1.86519 A36 2.26627 -0.00061 -0.00511 0.01382 0.00736 2.27363 A37 2.13886 0.00296 0.01023 -0.00425 0.00542 2.14428 A38 0.91941 -0.00390 -0.04576 0.01125 -0.03084 0.88857 A39 1.69310 0.00005 0.00108 0.03201 0.03001 1.72311 A40 2.15335 0.00145 0.04196 0.01801 0.06124 2.21459 A41 1.85610 0.00157 0.04061 0.02690 0.06688 1.92299 A42 1.86404 -0.00541 -0.04252 -0.00434 -0.04641 1.81763 A43 1.41953 0.00610 0.10749 0.03279 0.13983 1.55936 A44 1.82593 0.00118 0.00005 0.00693 0.00586 1.83178 A45 2.10333 0.00024 -0.02954 -0.00839 -0.05191 2.05142 A46 2.26957 -0.00267 -0.01673 -0.02434 -0.04437 2.22519 A47 1.89459 -0.00077 0.03570 -0.00636 0.02726 1.92185 A48 1.67199 -0.00118 -0.02774 -0.00168 -0.02938 1.64261 A49 1.44425 0.00358 0.06573 0.03101 0.09773 1.54198 A50 1.92828 0.00004 -0.00554 -0.00747 -0.01253 1.91574 A51 2.24182 -0.00074 -0.01306 -0.00609 -0.02530 2.21652 A52 2.06528 0.00006 -0.00638 0.00574 -0.00303 2.06225 A53 1.86962 -0.00138 -0.01083 0.00948 -0.00181 1.86781 A54 2.27145 0.00182 0.00866 -0.00077 0.00789 2.27934 A55 2.14209 -0.00043 0.00215 -0.00862 -0.00615 2.13594 A56 1.92035 0.00241 0.00663 0.00211 0.00791 1.92826 D1 0.26954 -0.00059 -0.01592 -0.06945 3.07335 -2.94030 D2 2.58157 0.00266 -0.00120 0.02657 0.01439 2.59596 D3 2.58299 -0.00067 0.04846 -0.07420 3.13904 -0.56115 D4 -1.38817 0.00257 0.06318 0.02182 0.08009 -1.30808 D5 -1.74560 0.00021 0.01747 -0.06547 3.10975 1.36415 D6 0.56643 0.00346 0.03220 0.03056 0.05079 0.61722 D7 1.31111 0.00106 0.07244 0.05402 0.12580 1.43690 D8 -0.77303 0.00229 0.05651 0.07733 0.13299 -0.64004 D9 -2.82179 0.00199 0.06965 0.06942 0.13818 -2.68361 D10 -0.95870 0.00041 -0.01050 0.03371 0.02257 -0.93613 D11 -3.04283 0.00164 -0.02643 0.05702 0.02976 -3.01308 D12 1.19159 0.00133 -0.01329 0.04911 0.03495 1.22654 D13 -2.61042 -0.00165 0.06198 0.01476 0.07499 -2.53543 D14 1.58863 -0.00042 0.04605 0.03807 0.08218 1.67081 D15 -0.46014 -0.00072 0.05919 0.03016 0.08738 -0.37276 D16 -0.53891 -0.00318 -0.08310 -0.08778 -0.17118 -0.71010 D17 2.28436 -0.00275 -0.15047 -0.06448 -0.21179 2.07257 D18 -2.33946 -0.00116 -0.04325 -0.05854 -0.10322 -2.44268 D19 1.44147 -0.00154 -0.07589 -0.06192 -0.13741 1.30406 D20 -2.01844 -0.00110 -0.14326 -0.03862 -0.17802 -2.19646 D21 -0.35908 0.00048 -0.03603 -0.03268 -0.06944 -0.42852 D22 -2.92237 -0.00103 -0.08244 -0.04234 -0.12254 -3.04491 D23 -0.09910 -0.00060 -0.14981 -0.01904 -0.16315 -0.26224 D24 1.56027 0.00099 -0.04259 -0.01310 -0.05457 1.50570 D25 -2.07887 -0.00175 -0.02794 0.03797 3.12356 1.04469 D26 0.11967 0.00028 -0.05594 0.04331 3.10753 -3.05599 D27 -0.49566 0.00030 -0.05194 -0.02063 -0.06541 -0.56107 D28 1.35113 -0.00621 -0.10154 -0.05135 -0.14639 1.20474 D29 -1.24930 -0.00343 -0.12770 -0.07922 -0.20352 -1.45282 D30 0.82569 0.00049 0.07084 -0.03448 0.03297 0.85866 D31 -2.70552 -0.00176 0.00103 -0.02124 -0.02036 -2.72588 D32 -0.87011 -0.00410 0.00905 -0.02232 -0.01321 -0.88332 D33 2.96620 0.00229 0.07703 -0.02388 0.04968 3.01587 D34 -0.56502 0.00004 0.00721 -0.01064 -0.00366 -0.56868 D35 1.27039 -0.00230 0.01524 -0.01172 0.00350 1.27388 D36 -1.29109 0.00311 0.07656 -0.01078 0.06253 -1.22855 D37 1.46088 0.00085 0.00675 0.00246 0.00920 1.47008 D38 -2.98690 -0.00148 0.01477 0.00138 0.01635 -2.97054 D39 -2.91229 -0.00034 0.02331 -0.02132 -0.00151 -2.91380 D40 0.41441 0.00053 0.09599 0.00653 0.09787 0.51228 D41 -0.10310 0.00009 -0.04613 0.00195 -0.04342 -0.14652 D42 -3.05958 0.00096 0.02656 0.02979 0.05596 -3.00363 D43 1.83918 -0.00084 -0.09569 -0.02689 -0.12119 1.71799 D44 -1.11730 0.00003 -0.02301 0.00095 -0.02181 -1.13911 D45 0.25230 0.00222 0.01142 0.02675 0.03713 0.28943 D46 0.69411 -0.00103 -0.00538 -0.00476 -0.01599 0.67812 D47 -1.24849 -0.00070 -0.00560 -0.02251 -0.02977 -1.27827 D48 2.77757 0.00074 -0.01482 -0.00554 -0.01841 2.75917 D49 -1.73424 0.00160 -0.01450 0.02880 0.01596 -1.71828 D50 -1.29243 -0.00165 -0.03130 -0.00270 -0.03716 -1.32959 D51 3.04815 -0.00133 -0.03151 -0.02045 -0.05094 2.99721 D52 0.79103 0.00012 -0.04074 -0.00348 -0.03958 0.75145 D53 2.40391 0.00089 -0.01019 0.03188 0.02449 2.42840 D54 2.84572 -0.00236 -0.02699 0.00038 -0.02863 2.81709 D55 0.90312 -0.00204 -0.02720 -0.01737 -0.04241 0.86071 D56 -1.35400 -0.00059 -0.03643 -0.00040 -0.03105 -1.38505 D57 2.81356 0.00190 -0.02654 0.03176 0.00538 2.81893 D58 -0.08174 0.00091 0.05264 -0.00656 0.04591 -0.03583 D59 -0.14357 0.00258 0.04650 0.05730 0.10307 -0.04050 D60 -3.03887 0.00158 0.12569 0.01897 0.14361 -2.89526 D61 -0.55944 -0.00090 -0.13625 0.02335 -0.11037 -0.66981 D62 2.98629 0.00134 -0.06179 0.00852 -0.05349 2.93280 D63 1.21120 0.00345 -0.06828 0.01418 -0.05450 1.15670 D64 2.82956 -0.00179 -0.05753 -0.01302 -0.06815 2.76141 D65 0.09210 0.00045 0.01693 -0.02786 -0.01127 0.08083 D66 -1.68299 0.00256 0.01044 -0.02220 -0.01228 -1.69527 D67 0.98908 -0.00191 -0.02893 -0.01755 -0.04838 0.94070 D68 -0.99877 -0.00126 -0.02116 -0.00709 -0.02912 -1.02789 D69 -3.05653 -0.00160 -0.02075 -0.01451 -0.03287 -3.08940 D70 -1.11718 0.00054 -0.00288 -0.02369 -0.02759 -1.14478 D71 -3.10503 0.00118 0.00488 -0.01323 -0.00834 -3.11337 D72 1.12039 0.00084 0.00530 -0.02065 -0.01208 1.10831 D73 3.05979 -0.00059 -0.01887 -0.01785 -0.03826 3.02152 D74 1.07194 0.00006 -0.01110 -0.00739 -0.01900 1.05293 D75 -0.98582 -0.00028 -0.01069 -0.01481 -0.02275 -1.00857 D76 -1.88104 0.00532 0.08782 -0.00228 0.08531 -1.79573 D77 0.08801 0.00041 0.05689 0.00676 0.06347 0.15148 D78 2.84077 -0.00297 -0.05694 -0.05486 -0.10295 2.73782 D79 1.34799 0.00408 0.00062 0.01297 0.01246 1.36045 D80 -2.96615 -0.00082 -0.03031 0.02202 -0.00938 -2.97553 D81 -0.21338 -0.00421 -0.14413 -0.03960 -0.17580 -0.38919 D82 -1.28891 -0.00159 -0.08563 0.00248 -0.07206 -1.36096 D83 -0.10526 -0.00024 -0.07161 0.00534 -0.06687 -0.17213 D84 2.95671 0.00069 0.00637 -0.00741 -0.00050 2.95621 D85 -0.81335 0.00468 0.06851 0.00273 0.07057 -0.74278 D86 0.99889 0.00298 0.05094 -0.00545 0.04355 1.04244 D87 -2.48076 0.00082 -0.04371 -0.03109 -0.07263 -2.55339 D88 0.11272 0.00101 0.02406 0.02396 0.04761 0.16033 D89 1.92496 -0.00070 0.00649 0.01578 0.02059 1.94556 D90 -1.55469 -0.00285 -0.08815 -0.00986 -0.09559 -1.65027 D91 -1.85067 0.00094 -0.00428 -0.00744 -0.01039 -1.86106 D92 -0.03843 -0.00076 -0.02185 -0.01562 -0.03740 -0.07584 D93 2.76511 -0.00292 -0.11650 -0.04126 -0.15358 2.61152 D94 1.73164 0.00371 0.12760 0.05619 0.17889 1.91053 D95 -2.73931 0.00201 0.11003 0.04800 0.15188 -2.58743 D96 0.06423 -0.00015 0.01538 0.02236 0.03570 0.09993 D97 1.93724 -0.00078 0.00589 0.00928 0.01317 1.95041 D98 -1.19719 -0.00137 0.02605 -0.00403 0.02092 -1.17627 D99 -0.02261 0.00058 -0.01950 0.01898 -0.00081 -0.02342 D100 3.12615 -0.00001 0.00066 0.00568 0.00694 3.13309 D101 -2.86465 0.00267 0.06561 0.04395 0.10841 -2.75624 D102 0.28411 0.00207 0.08577 0.03065 0.11615 0.40026 D103 0.08217 -0.00020 0.05786 -0.01355 0.04466 0.12683 D104 -3.06593 0.00035 0.03952 -0.00143 0.03776 -3.02817 Item Value Threshold Converged? Maximum Force 0.026388 0.000450 NO RMS Force 0.003261 0.000300 NO Maximum Displacement 0.430745 0.001800 NO RMS Displacement 0.063147 0.001200 NO Predicted change in Energy=-5.005135D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826304 -1.287541 0.119242 2 1 0 -2.528395 -1.909860 0.670336 3 1 0 -0.821749 -1.443380 0.332970 4 6 0 -2.159985 0.204494 0.031603 5 1 0 -1.837893 0.721038 0.928827 6 1 0 -3.233058 0.342557 -0.062804 7 6 0 -1.437547 -1.869761 -1.299847 8 1 0 -1.281294 -2.936596 -1.327322 9 6 0 -1.700469 -1.198034 -2.463032 10 1 0 -1.618652 -1.701210 -3.411953 11 6 0 -1.731709 0.201315 -2.424465 12 1 0 -1.635275 0.751959 -3.343759 13 6 0 -1.541200 0.834063 -1.221816 14 1 0 -1.368788 1.894750 -1.187952 15 6 0 1.010121 -1.465736 0.555550 16 6 0 0.635823 -1.222172 -0.923536 17 6 0 0.590155 0.144857 -1.057299 18 6 0 0.807374 0.784874 0.261354 19 8 0 0.953306 -0.238489 1.191294 20 1 0 0.978405 -1.939912 -1.647967 21 1 0 0.809354 0.713304 -1.936559 22 8 0 1.314523 -2.468813 1.115888 23 8 0 0.848983 1.934822 0.566948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088080 0.000000 3 H 1.038796 1.801127 0.000000 4 C 1.531402 2.239241 2.144106 0.000000 5 H 2.165629 2.732258 2.464204 1.084238 0.000000 6 H 2.160860 2.471321 3.026652 1.086029 1.753016 7 C 1.582380 2.252372 1.796414 2.568504 3.440858 8 H 2.260302 2.569063 2.279790 3.533443 4.333393 9 C 2.586887 3.318154 2.941084 2.898524 3.899542 10 H 3.561401 4.187631 3.837445 3.972761 4.975714 11 C 2.948912 3.830086 3.337140 2.493131 3.394990 12 H 4.023484 4.898561 4.358862 3.459495 4.277500 13 C 2.526049 3.476191 2.849863 1.533072 2.173952 14 H 3.470598 4.390100 3.708850 2.229411 2.465444 15 C 2.875314 3.568125 1.845478 3.621293 3.610056 16 C 2.674645 3.609102 1.937074 3.280886 3.650560 17 C 3.045535 4.114843 2.539453 2.958468 3.189373 18 C 3.354304 4.307692 2.761211 3.032300 2.728925 19 O 3.158487 3.897066 2.310693 3.351671 2.963170 20 H 3.378610 4.203935 2.722354 4.155590 4.653177 21 H 3.895689 4.981713 3.530234 3.598545 3.901079 22 O 3.500500 3.908831 2.495622 4.516022 4.488638 23 O 4.212033 5.118491 3.776022 3.512053 2.970443 6 7 8 9 10 6 H 0.000000 7 C 3.106201 0.000000 8 H 4.020103 1.078567 0.000000 9 C 3.237798 1.368701 2.118524 0.000000 10 H 4.242651 2.126546 2.446565 1.077187 0.000000 11 C 2.802042 2.375006 3.354561 1.400229 2.146512 12 H 3.672217 3.330178 4.218621 2.140655 2.454173 13 C 2.108854 2.706935 3.781078 2.386505 3.351166 14 H 2.674091 3.766801 4.834147 3.361719 4.235509 15 C 4.653692 3.097873 3.310471 4.065809 4.765184 16 C 4.261158 2.204506 2.603388 2.798016 3.391807 17 C 3.955383 2.868640 3.615327 3.004397 3.719030 18 C 4.077476 3.811051 4.553653 4.200414 5.055630 19 O 4.408630 3.818771 4.314701 4.617071 5.472148 20 H 5.045673 2.441912 2.490467 2.896736 3.148544 21 H 4.470962 3.482269 4.250147 3.198375 3.728523 22 O 5.474816 3.710597 3.595324 4.849095 5.449227 23 O 4.426618 4.815392 5.644205 5.049284 5.928035 11 12 13 14 15 11 C 0.000000 12 H 1.075923 0.000000 13 C 1.372236 2.125614 0.000000 14 H 2.128004 2.454484 1.075141 0.000000 15 C 4.379176 5.207773 3.867473 4.471227 0.000000 16 C 3.143933 3.861678 3.009402 3.715317 1.545030 17 C 2.695066 3.247923 2.246051 2.629952 2.317685 18 C 3.741805 4.354820 2.778131 2.840421 2.278794 19 O 4.525091 5.314926 3.632633 3.950144 1.383305 20 H 3.540130 4.117427 3.771598 4.519464 2.254182 21 H 2.637649 2.820978 2.459786 2.588538 3.316494 22 O 5.379890 6.242045 4.952676 5.616806 1.188614 23 O 4.314345 4.781666 3.181873 2.828389 3.404392 16 17 18 19 20 16 C 0.000000 17 C 1.374317 0.000000 18 C 2.337012 1.481773 0.000000 19 O 2.353918 2.309763 1.390451 0.000000 20 H 1.075785 2.201339 3.331549 3.310117 0.000000 21 H 2.191437 1.069709 2.199078 3.272628 2.674214 22 O 2.484753 3.475446 3.402045 2.260644 2.834009 23 O 3.497655 2.430873 1.190588 2.263619 4.464993 21 22 23 21 H 0.000000 22 O 4.438299 0.000000 23 O 2.785897 4.462070 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 0.745286 0.877975 1.377063 2 1 0 0.890953 1.504337 2.254769 3 1 0 -0.158935 1.000727 0.880662 4 6 0 1.111118 -0.601590 1.526211 5 1 0 0.300130 -1.150287 1.991832 6 1 0 1.988274 -0.707877 2.157683 7 6 0 1.358786 1.486798 0.051589 8 1 0 1.218379 2.549343 -0.069201 9 6 0 2.344255 0.853516 -0.656329 10 1 0 2.884663 1.379242 -1.425682 11 6 0 2.395621 -0.544996 -0.609802 12 1 0 2.945533 -1.073513 -1.368667 13 6 0 1.488418 -1.214327 0.172509 14 1 0 1.376281 -2.279834 0.082791 15 6 0 -1.688475 0.967363 -0.151417 16 6 0 -0.428332 0.773333 -1.024062 17 6 0 -0.254476 -0.587926 -1.098195 18 6 0 -1.257514 -1.268318 -0.245767 19 8 0 -2.015285 -0.274296 0.363376 20 1 0 -0.239890 1.500432 -1.794212 21 1 0 0.177220 -1.138631 -1.907293 22 8 0 -2.323141 1.946598 0.074640 23 8 0 -1.445415 -2.426664 -0.044701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386697 0.8606866 0.6629985 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8272055551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.548225065 A.U. after 16 cycles Convg = 0.6559D-08 -V/T = 2.0018 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 0.008850667 -0.015439977 -0.043232786 2 1 0.004739344 0.005867196 -0.005579951 3 1 -0.014035606 0.010018297 0.068060082 4 6 0.003204404 -0.001181686 0.001056628 5 1 -0.000507784 -0.000513874 -0.001409946 6 1 0.000295205 -0.000153073 0.001406359 7 6 -0.034436345 -0.009078365 -0.002661467 8 1 -0.000001543 0.003262084 0.001432629 9 6 0.001449127 0.001693334 -0.002080089 10 1 -0.001664677 0.001454012 0.002260586 11 6 0.007355203 -0.003183377 -0.002573583 12 1 -0.001739046 -0.000358201 0.001425844 13 6 -0.003534673 -0.000753441 0.003069387 14 1 -0.000959246 -0.001033262 -0.000486422 15 6 -0.000866212 -0.006211797 -0.019483041 16 6 0.025934489 -0.002928285 -0.002618080 17 6 0.001768459 0.011202080 -0.007221838 18 6 0.000459646 0.000437429 -0.001033629 19 8 0.002027560 0.001974010 0.001497849 20 1 0.000705600 0.008400543 0.004315572 21 1 0.000350520 -0.003699124 0.004246988 22 8 0.000820818 -0.000686660 -0.001011626 23 8 -0.000215912 0.000912134 0.000620534 ------------------------------------------------------------------- Cartesian Forces: Max 0.068060082 RMS 0.012070593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020099082 RMS 0.002592935 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.53D-02 DEPred=-5.01D-01 R= 3.06D-02 Trust test= 3.06D-02 RLast= 7.02D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.00979 0.01072 0.01482 0.02060 Eigenvalues --- 0.02251 0.02510 0.02553 0.02780 0.02925 Eigenvalues --- 0.03312 0.03570 0.03936 0.04155 0.04208 Eigenvalues --- 0.04412 0.05093 0.05283 0.05770 0.06429 Eigenvalues --- 0.06672 0.07142 0.07655 0.07857 0.08170 Eigenvalues --- 0.08761 0.09386 0.10159 0.10312 0.12452 Eigenvalues --- 0.14039 0.14718 0.15064 0.15530 0.15682 Eigenvalues --- 0.18729 0.20091 0.23012 0.24829 0.25029 Eigenvalues --- 0.25757 0.28258 0.29978 0.32083 0.33177 Eigenvalues --- 0.33615 0.34306 0.34595 0.35066 0.35075 Eigenvalues --- 0.35100 0.35247 0.35755 0.39460 0.43059 Eigenvalues --- 0.44533 0.48692 0.51115 0.56480 1.05781 Eigenvalues --- 1.062571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.42355473D-03 EMin= 5.74499840D-03 Quartic linear search produced a step of -0.10580. Iteration 1 RMS(Cart)= 0.02865066 RMS(Int)= 0.05633267 Iteration 2 RMS(Cart)= 0.00415405 RMS(Int)= 0.05132533 Iteration 3 RMS(Cart)= 0.00287250 RMS(Int)= 0.04861032 Iteration 4 RMS(Cart)= 0.00185249 RMS(Int)= 0.04716226 Iteration 5 RMS(Cart)= 0.00112426 RMS(Int)= 0.04653895 Iteration 6 RMS(Cart)= 0.00111675 RMS(Int)= 0.04656094 Iteration 7 RMS(Cart)= 0.00126548 RMS(Int)= 0.04706606 Iteration 8 RMS(Cart)= 0.00179224 RMS(Int)= 0.04762189 Iteration 9 RMS(Cart)= 0.00137653 RMS(Int)= 0.04799345 Iteration 10 RMS(Cart)= 0.00079892 RMS(Int)= 0.04822417 Iteration 11 RMS(Cart)= 0.00046239 RMS(Int)= 0.04836272 Iteration 12 RMS(Cart)= 0.00026648 RMS(Int)= 0.04844442 Iteration 13 RMS(Cart)= 0.00015341 RMS(Int)= 0.04849210 Iteration 14 RMS(Cart)= 0.00008827 RMS(Int)= 0.04851976 Iteration 15 RMS(Cart)= 0.00005079 RMS(Int)= 0.04853575 Iteration 16 RMS(Cart)= 0.00002922 RMS(Int)= 0.04854497 Iteration 17 RMS(Cart)= 0.00001681 RMS(Int)= 0.04855029 Iteration 18 RMS(Cart)= 0.00000967 RMS(Int)= 0.04855335 Iteration 19 RMS(Cart)= 0.00000556 RMS(Int)= 0.04855511 Iteration 20 RMS(Cart)= 0.00000320 RMS(Int)= 0.04855612 Iteration 21 RMS(Cart)= 0.00000184 RMS(Int)= 0.04855671 Iteration 22 RMS(Cart)= 0.00000106 RMS(Int)= 0.04855704 Iteration 23 RMS(Cart)= 0.00000061 RMS(Int)= 0.04855724 Iteration 1 RMS(Cart)= 0.00146665 RMS(Int)= 0.00078096 Iteration 2 RMS(Cart)= 0.00051249 RMS(Int)= 0.00086519 Iteration 3 RMS(Cart)= 0.00019377 RMS(Int)= 0.00093295 Iteration 4 RMS(Cart)= 0.00007350 RMS(Int)= 0.00096234 Iteration 5 RMS(Cart)= 0.00002782 RMS(Int)= 0.00097392 Iteration 6 RMS(Cart)= 0.00001052 RMS(Int)= 0.00097837 Iteration 7 RMS(Cart)= 0.00000398 RMS(Int)= 0.00098006 Iteration 8 RMS(Cart)= 0.00000150 RMS(Int)= 0.00098069 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00098094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 -0.00924 -0.00203 -0.02131 -0.02333 2.03284 R2 1.96304 0.00405 -0.00325 -0.00996 0.00494 1.96798 R3 2.89393 -0.00119 -0.00093 0.00351 0.01014 2.90407 R4 2.99026 -0.00417 -0.00527 -0.00039 -0.01140 2.97886 R5 3.48745 0.00336 -0.03698 0.04474 0.01160 3.49905 R6 3.66054 0.00711 -0.02590 0.07295 0.08593 3.74647 R7 2.04891 -0.00156 0.00016 -0.00083 -0.00067 2.04824 R8 2.05230 -0.00043 0.00042 -0.00031 0.00010 2.05240 R9 2.89709 -0.00166 -0.00040 -0.00669 0.02440 2.92149 R10 2.03820 -0.00326 -0.00011 -0.00587 -0.00598 2.03221 R11 2.58647 -0.00021 -0.00260 0.00589 -0.00705 2.57942 R12 4.16591 0.02010 -0.00002 0.00000 -0.00020 4.16572 R13 2.03559 -0.00280 -0.00071 -0.00448 -0.00519 2.03040 R14 2.64605 -0.00244 0.00317 -0.00504 -0.01336 2.63269 R15 2.03320 -0.00156 -0.00031 -0.00193 -0.00224 2.03096 R16 2.59315 0.00101 -0.00370 0.00815 0.00384 2.59699 R17 2.03172 -0.00119 0.00023 -0.00132 -0.00108 2.03064 R18 4.24442 0.00033 -0.00001 0.00000 -0.00013 4.24429 R19 2.91968 -0.00111 0.00049 -0.01346 -0.00748 2.91220 R20 2.61407 0.00282 -0.00094 0.00002 0.01301 2.62708 R21 2.24616 0.00031 -0.00238 -0.00261 -0.00498 2.24117 R22 2.59708 0.00470 -0.00397 0.01155 0.02360 2.62068 R23 2.03294 -0.00829 -0.00266 -0.01073 -0.01339 2.01955 R24 2.80014 -0.00015 -0.00085 0.00109 -0.04426 2.75588 R25 2.02146 -0.00538 -0.00148 -0.00536 -0.00684 2.01461 R26 2.62757 0.00020 -0.00078 0.00250 -0.04157 2.58601 R27 2.24989 0.00103 0.00001 0.00054 0.00055 2.25043 A1 2.01970 -0.00182 -0.00580 0.00592 -0.00835 2.01135 A2 2.03267 0.00006 0.00154 -0.01533 0.00834 2.04101 A3 1.98483 -0.00182 0.00171 -0.00193 -0.03461 1.95022 A4 1.94835 -0.00029 -0.00360 0.00274 -0.01175 1.93660 A5 1.46232 0.00588 0.00576 0.02109 0.05025 1.51257 A6 1.93980 -0.00062 0.00109 -0.00216 0.00508 1.94488 A7 2.97733 -0.00651 0.01680 -0.06331 -0.05843 2.91890 A8 2.18593 -0.00340 0.00401 -0.04450 -0.06644 2.11949 A9 1.93059 0.00077 -0.00073 0.00450 0.00607 1.93666 A10 1.92210 -0.00180 0.00351 -0.00895 0.00180 1.92390 A11 1.93793 0.00144 -0.00120 0.00873 -0.00994 1.92800 A12 1.88062 -0.00009 -0.00081 -0.00232 -0.00551 1.87511 A13 1.94016 -0.00036 0.00003 -0.00200 0.01505 1.95521 A14 1.84994 -0.00008 -0.00071 -0.00074 -0.00804 1.84190 A15 2.00686 -0.00058 -0.00084 -0.00472 -0.01442 1.99244 A16 2.13457 0.00132 0.00257 -0.00158 0.00816 2.14273 A17 1.54069 -0.00316 -0.00797 0.00394 0.00486 1.54554 A18 2.08475 -0.00002 -0.00037 0.00556 0.00563 2.09037 A19 1.73013 0.00218 0.00984 -0.01234 -0.01046 1.71967 A20 1.75338 -0.00099 -0.00536 0.00908 0.00591 1.75929 A21 2.09996 0.00091 0.00036 0.00286 0.00567 2.10562 A22 2.06161 -0.00022 0.00061 -0.00291 -0.00654 2.05508 A23 2.08608 -0.00047 0.00120 -0.00154 0.00184 2.08793 A24 2.07823 0.00054 0.00096 0.00299 0.00085 2.07908 A25 2.07357 0.00107 0.00007 0.00337 0.00905 2.08262 A26 2.09485 -0.00091 0.00001 -0.00058 -0.00353 2.09132 A27 2.06139 -0.00157 0.00340 -0.00112 0.00107 2.06246 A28 2.03098 0.00125 -0.00031 0.00034 0.00452 2.03550 A29 1.76921 0.00050 -0.00420 -0.00327 0.00764 1.77685 A30 2.09992 0.00007 -0.00073 -0.00007 -0.00577 2.09415 A31 1.62527 0.00235 -0.00283 0.00201 -0.01045 1.61482 A32 1.71959 -0.00235 0.00147 0.00305 0.00294 1.72253 A33 1.57471 0.00252 0.00192 0.00945 -0.00802 1.56669 A34 1.89789 -0.00255 0.00519 -0.01155 0.00594 1.90383 A35 1.86519 0.00026 0.00101 0.00048 -0.05863 1.80656 A36 2.27363 -0.00008 -0.00078 -0.00276 0.13029 2.40392 A37 2.14428 -0.00021 -0.00057 0.00206 -0.07231 2.07197 A38 0.88857 -0.00130 0.00326 0.00256 0.01460 0.90317 A39 1.72311 0.00180 -0.00317 0.02010 0.01700 1.74011 A40 2.21459 -0.00018 -0.00648 0.02463 0.01972 2.23432 A41 1.92299 -0.00009 -0.00708 0.00941 0.00070 1.92369 A42 1.81763 -0.00124 0.00491 0.00038 -0.00325 1.81438 A43 1.55936 0.00192 -0.01479 0.03703 0.02153 1.58090 A44 1.83178 -0.00090 -0.00062 0.00224 0.01679 1.84857 A45 2.05142 0.00229 0.00549 -0.00728 -0.00823 2.04319 A46 2.22519 -0.00185 0.00469 -0.02641 -0.02326 2.20193 A47 1.92185 -0.00132 -0.00288 -0.00452 -0.00828 1.91357 A48 1.64261 -0.00031 0.00311 -0.00407 -0.00972 1.63289 A49 1.54198 0.00158 -0.01034 0.03195 0.02782 1.56980 A50 1.91574 0.00067 0.00133 -0.00308 0.00519 1.92093 A51 2.21652 -0.00048 0.00268 -0.00800 -0.00168 2.21484 A52 2.06225 -0.00023 0.00032 -0.00033 -0.00990 2.05235 A53 1.86781 -0.00054 0.00019 -0.00331 -0.02346 1.84435 A54 2.27934 0.00064 -0.00083 0.00376 0.01312 2.29246 A55 2.13594 -0.00010 0.00065 -0.00057 0.01015 2.14609 A56 1.92826 0.00072 -0.00084 0.00290 0.06259 1.99085 D1 -2.94030 -0.00190 -0.32515 -0.15408 -0.34196 3.00093 D2 2.59596 0.00409 -0.00152 0.01874 -0.03899 2.55698 D3 -0.56115 -0.00410 -0.33211 -0.16837 -0.35085 -0.91201 D4 -1.30808 0.00190 -0.00847 0.00445 -0.04788 -1.35596 D5 1.36415 -0.00252 -0.32901 -0.16254 -0.32673 1.03742 D6 0.61722 0.00347 -0.00537 0.01028 -0.02375 0.59347 D7 1.43690 -0.00008 -0.01331 0.04163 0.04172 1.47863 D8 -0.64004 0.00069 -0.01407 0.04734 0.04359 -0.59645 D9 -2.68361 0.00102 -0.01462 0.04849 0.05834 -2.62527 D10 -0.93613 0.00302 -0.00239 0.04596 0.05884 -0.87730 D11 -3.01308 0.00378 -0.00315 0.05167 0.06071 -2.95237 D12 1.22654 0.00412 -0.00370 0.05282 0.07545 1.30199 D13 -2.53543 -0.00336 -0.00793 0.02155 0.00381 -2.53162 D14 1.67081 -0.00260 -0.00869 0.02726 0.00568 1.67649 D15 -0.37276 -0.00226 -0.00924 0.02841 0.02043 -0.35233 D16 -0.71010 -0.00156 0.01811 -0.05753 -0.03356 -0.74365 D17 2.07257 0.00060 0.02241 -0.05867 -0.03465 2.03792 D18 -2.44268 -0.00246 0.01092 -0.04553 -0.02364 -2.46631 D19 1.30406 -0.00116 0.01454 -0.04203 -0.02507 1.27898 D20 -2.19646 0.00100 0.01883 -0.04318 -0.02616 -2.22263 D21 -0.42852 -0.00206 0.00735 -0.03004 -0.01515 -0.44368 D22 -3.04491 0.00070 0.01296 -0.03131 -0.01804 -3.06295 D23 -0.26224 0.00286 0.01726 -0.03245 -0.01913 -0.28137 D24 1.50570 -0.00020 0.00577 -0.01931 -0.00812 1.49758 D25 1.04469 0.00186 -0.33047 0.14848 0.25491 1.29960 D26 -3.05599 0.00207 -0.32877 0.15185 0.17487 -2.88112 D27 -0.56107 -0.00023 0.00692 -0.00916 0.02777 -0.53330 D28 1.20474 -0.00326 0.01549 -0.02472 0.01048 1.21523 D29 -1.45282 -0.00239 0.02153 -0.04931 -0.00777 -1.46059 D30 0.85866 -0.00090 -0.00349 -0.01921 -0.02211 0.83656 D31 -2.72588 -0.00145 0.00215 -0.02118 -0.02403 -2.74992 D32 -0.88332 -0.00348 0.00140 -0.01935 -0.01458 -0.89790 D33 3.01587 0.00086 -0.00526 -0.00855 -0.01063 3.00524 D34 -0.56868 0.00031 0.00039 -0.01052 -0.01256 -0.58124 D35 1.27388 -0.00172 -0.00037 -0.00869 -0.00310 1.27078 D36 -1.22855 0.00052 -0.00662 -0.01278 -0.01416 -1.24271 D37 1.47008 -0.00003 -0.00097 -0.01474 -0.01608 1.45400 D38 -2.97054 -0.00205 -0.00173 -0.01292 -0.00663 -2.97717 D39 -2.91380 -0.00115 0.00016 0.00991 0.01701 -2.89678 D40 0.51228 -0.00189 -0.01035 0.01639 0.01294 0.52522 D41 -0.14652 0.00101 0.00459 0.00662 0.01199 -0.13453 D42 -3.00363 0.00027 -0.00592 0.01309 0.00792 -2.99571 D43 1.71799 0.00299 0.01282 -0.00036 0.00527 1.72326 D44 -1.13911 0.00225 0.00231 0.00612 0.00119 -1.13792 D45 0.28943 0.00188 -0.00393 0.01220 0.00130 0.29073 D46 0.67812 -0.00285 0.00169 -0.00782 -0.00906 0.66906 D47 -1.27827 -0.00116 0.00315 -0.01453 -0.02698 -1.30524 D48 2.75917 0.00041 0.00195 0.00147 -0.00877 2.75039 D49 -1.71828 0.00289 -0.00169 0.01686 0.01556 -1.70272 D50 -1.32959 -0.00184 0.00393 -0.00316 0.00520 -1.32440 D51 2.99721 -0.00015 0.00539 -0.00988 -0.01272 2.98449 D52 0.75145 0.00142 0.00419 0.00613 0.00549 0.75694 D53 2.42840 0.00252 -0.00259 0.01212 0.01115 2.43955 D54 2.81709 -0.00222 0.00303 -0.00790 0.00079 2.81788 D55 0.86071 -0.00053 0.00449 -0.01461 -0.01712 0.84358 D56 -1.38505 0.00104 0.00328 0.00139 0.00108 -1.38397 D57 2.81893 0.00243 -0.00057 0.02164 0.02106 2.84000 D58 -0.03583 -0.00012 -0.00486 -0.00039 -0.00405 -0.03988 D59 -0.04050 0.00147 -0.01090 0.02732 0.01637 -0.02413 D60 -2.89526 -0.00108 -0.01519 0.00529 -0.00874 -2.90400 D61 -0.66981 0.00249 0.01168 0.00323 0.00834 -0.66146 D62 2.93280 0.00278 0.00566 0.00518 0.00757 2.94037 D63 1.15670 0.00409 0.00577 0.00039 0.01142 1.16811 D64 2.76141 -0.00033 0.00721 -0.01963 -0.01771 2.74370 D65 0.08083 -0.00004 0.00119 -0.01767 -0.01848 0.06235 D66 -1.69527 0.00127 0.00130 -0.02247 -0.01463 -1.70990 D67 0.94070 -0.00065 0.00512 -0.01081 -0.01917 0.92153 D68 -1.02789 -0.00094 0.00308 -0.00466 -0.01886 -1.04675 D69 -3.08940 -0.00082 0.00348 -0.00643 -0.01064 -3.10004 D70 -1.14478 0.00027 0.00292 -0.00959 -0.01884 -1.16362 D71 -3.11337 -0.00002 0.00088 -0.00345 -0.01853 -3.13190 D72 1.10831 0.00011 0.00128 -0.00521 -0.01031 1.09800 D73 3.02152 0.00007 0.00405 -0.01041 -0.01122 3.01031 D74 1.05293 -0.00022 0.00201 -0.00427 -0.01091 1.04202 D75 -1.00857 -0.00009 0.00241 -0.00603 -0.00269 -1.01127 D76 -1.79573 0.00090 -0.00903 -0.00059 -0.02203 -1.81776 D77 0.15148 -0.00102 -0.00671 0.00504 -0.01698 0.13450 D78 2.73782 -0.00246 0.01089 -0.04800 -0.04485 2.69297 D79 1.36045 0.00262 -0.00132 0.01702 0.00801 1.36846 D80 -2.97553 0.00070 0.00099 0.02264 0.01307 -2.96246 D81 -0.38919 -0.00074 0.01860 -0.03039 -0.01480 -0.40399 D82 -1.36096 -0.00195 0.00762 -0.02698 -0.02410 -1.38506 D83 -0.17213 0.00102 0.00707 -0.00403 0.01254 -0.15959 D84 2.95621 -0.00054 0.00005 -0.02007 -0.00843 2.94778 D85 -0.74278 0.00096 -0.00747 0.00847 0.00644 -0.73635 D86 1.04244 0.00032 -0.00461 0.00035 -0.00616 1.03628 D87 -2.55339 0.00021 0.00768 -0.02698 -0.02364 -2.57703 D88 0.16033 -0.00002 -0.00504 0.01512 0.02470 0.18503 D89 1.94556 -0.00066 -0.00218 0.00700 0.01210 1.95766 D90 -1.65027 -0.00077 0.01011 -0.02033 -0.00538 -1.65565 D91 -1.86106 0.00097 0.00110 0.00358 0.01837 -1.84269 D92 -0.07584 0.00033 0.00396 -0.00454 0.00578 -0.07006 D93 2.61152 0.00022 0.01625 -0.03187 -0.01170 2.59982 D94 1.91053 0.00076 -0.01893 0.05390 0.04106 1.95159 D95 -2.58743 0.00012 -0.01607 0.04579 0.02847 -2.55897 D96 0.09993 0.00001 -0.00378 0.01846 0.01098 0.11091 D97 1.95041 -0.00111 -0.00139 -0.00489 -0.01091 1.93950 D98 -1.17627 -0.00112 -0.00221 0.00482 -0.00001 -1.17628 D99 -0.02342 0.00030 0.00009 0.00245 0.00102 -0.02239 D100 3.13309 0.00029 -0.00073 0.01215 0.01192 -3.13817 D101 -2.75624 0.00050 -0.01147 0.02923 0.01473 -2.74152 D102 0.40026 0.00049 -0.01229 0.03894 0.02562 0.42589 D103 0.12683 -0.00097 -0.00472 0.00083 -0.00590 0.12093 D104 -3.02817 -0.00096 -0.00400 -0.00784 -0.01558 -3.04376 Item Value Threshold Converged? Maximum Force 0.009240 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.217876 0.001800 NO RMS Displacement 0.029063 0.001200 NO Predicted change in Energy=-2.239496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836507 -1.308396 0.108329 2 1 0 -2.553533 -1.942670 0.599011 3 1 0 -0.843680 -1.468077 0.379126 4 6 0 -2.157009 0.193634 0.055113 5 1 0 -1.836461 0.690941 0.963264 6 1 0 -3.228260 0.346001 -0.038616 7 6 0 -1.441924 -1.863912 -1.313140 8 1 0 -1.282717 -2.927084 -1.341530 9 6 0 -1.701621 -1.186409 -2.469296 10 1 0 -1.627791 -1.679208 -3.421201 11 6 0 -1.724712 0.205471 -2.414237 12 1 0 -1.645441 0.766446 -3.327518 13 6 0 -1.535671 0.834554 -1.207118 14 1 0 -1.366222 1.895191 -1.174981 15 6 0 0.999643 -1.490324 0.552783 16 6 0 0.633656 -1.232822 -0.921884 17 6 0 0.597614 0.145618 -1.069647 18 6 0 0.818884 0.792759 0.218386 19 8 0 0.955351 -0.223807 1.124278 20 1 0 0.994416 -1.935029 -1.642214 21 1 0 0.832663 0.701567 -1.948406 22 8 0 1.314074 -2.410894 1.231183 23 8 0 0.860971 1.942981 0.524015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075731 0.000000 3 H 1.041410 1.788067 0.000000 4 C 1.536766 2.239833 2.142686 0.000000 5 H 2.174458 2.753685 2.447079 1.083884 0.000000 6 H 2.166933 2.469785 3.025163 1.086084 1.749243 7 C 1.576346 2.213187 1.838028 2.572345 3.444554 8 H 2.242527 2.519870 2.298285 3.529006 4.325369 9 C 2.584033 3.272949 2.988128 2.912824 3.914729 10 H 3.555088 4.133826 3.886116 3.984015 4.988456 11 C 2.944084 3.792244 3.373405 2.506932 3.414042 12 H 4.018273 4.856085 4.401718 3.468718 4.295695 13 C 2.532417 3.465705 2.880474 1.545984 2.195828 14 H 3.482962 4.391575 3.741640 2.243607 2.498687 15 C 2.876523 3.582152 1.851619 3.612180 3.601375 16 C 2.677453 3.602107 1.982547 3.282851 3.654604 17 C 3.070298 4.132202 2.603898 2.975792 3.217892 18 C 3.387929 4.358972 2.810932 3.039991 2.759722 19 O 3.162745 3.942418 2.310838 3.317252 2.942262 20 H 3.386915 4.196557 2.771724 4.164566 4.658122 21 H 3.923592 4.994761 3.596510 3.634587 3.949957 22 O 3.521713 3.946804 2.504158 4.496124 4.429338 23 O 4.245071 5.173271 3.816038 3.519700 3.006107 6 7 8 9 10 6 H 0.000000 7 C 3.114341 0.000000 8 H 4.024402 1.075402 0.000000 9 C 3.253784 1.364972 2.115960 0.000000 10 H 4.254980 2.124284 2.449756 1.074441 0.000000 11 C 2.814956 2.361086 3.340503 1.393161 2.139016 12 H 3.674093 3.319325 4.209261 2.133856 2.447511 13 C 2.113986 2.702174 3.772529 2.388499 3.351067 14 H 2.675537 3.762402 4.825873 3.359167 4.229687 15 C 4.647258 3.095559 3.295735 4.064746 4.767771 16 C 4.264650 2.204402 2.592125 2.801814 3.399998 17 C 3.967428 2.873536 3.612625 3.003298 3.716480 18 C 4.079830 3.809819 4.548329 4.182546 5.034226 19 O 4.379453 3.791817 4.289156 4.571639 5.426988 20 H 5.060199 2.459492 2.501983 2.917724 3.179027 21 H 4.501646 3.486974 4.243847 3.202870 3.727070 22 O 5.463118 3.790554 3.691697 4.928218 5.552893 23 O 4.425913 4.813616 5.638545 5.031886 5.905838 11 12 13 14 15 11 C 0.000000 12 H 1.074736 0.000000 13 C 1.374270 2.124331 0.000000 14 H 2.125893 2.446516 1.074568 0.000000 15 C 4.370474 5.210203 3.863952 4.477075 0.000000 16 C 3.139698 3.870197 3.010213 3.721294 1.541070 17 C 2.684157 3.242638 2.245982 2.632252 2.338849 18 C 3.707491 4.318219 2.752769 2.816294 2.314512 19 O 4.459608 5.250067 3.572216 3.894412 1.390192 20 H 3.545620 4.136068 3.776405 4.523439 2.239599 21 H 2.646370 2.836751 2.485196 2.618782 3.329897 22 O 5.419288 6.295711 4.959768 5.613910 1.185978 23 O 4.282292 4.743484 3.157424 2.801653 3.436225 16 17 18 19 20 16 C 0.000000 17 C 1.386805 0.000000 18 C 2.331845 1.458349 0.000000 19 O 2.303991 2.253388 1.368456 0.000000 20 H 1.068699 2.194169 3.306580 3.253196 0.000000 21 H 2.198911 1.066088 2.168754 3.211348 2.659239 22 O 2.546865 3.513245 3.396228 2.218887 2.930024 23 O 3.496859 2.416533 1.190878 2.250376 4.444020 21 22 23 21 H 0.000000 22 O 4.475372 0.000000 23 O 2.766727 4.434142 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 0.758739 0.947154 1.348226 2 1 0 0.954470 1.613886 2.169418 3 1 0 -0.174387 1.057602 0.899214 4 6 0 1.093853 -0.537378 1.561564 5 1 0 0.276773 -1.052575 2.053251 6 1 0 1.970038 -0.637286 2.195518 7 6 0 1.369470 1.487445 -0.000833 8 1 0 1.226584 2.541727 -0.157557 9 6 0 2.348474 0.827069 -0.685379 10 1 0 2.896555 1.318768 -1.467851 11 6 0 2.383873 -0.562222 -0.587841 12 1 0 2.943446 -1.123438 -1.313769 13 6 0 1.475557 -1.203621 0.219742 14 1 0 1.367714 -2.271328 0.164357 15 6 0 -1.680848 0.989827 -0.175250 16 6 0 -0.429433 0.755136 -1.043454 17 6 0 -0.252044 -0.619448 -1.091201 18 6 0 -1.236947 -1.280708 -0.242979 19 8 0 -1.972270 -0.274883 0.322960 20 1 0 -0.257693 1.441329 -1.844555 21 1 0 0.167110 -1.183314 -1.893018 22 8 0 -2.397957 1.891867 0.105144 23 8 0 -1.424120 -2.432596 -0.005677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415989 0.8588544 0.6643370 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.5673642630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.551303300 A.U. after 16 cycles Convg = 0.4932D-08 -V/T = 2.0017 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 0.015052412 -0.007317955 -0.045029257 2 1 -0.001791268 0.002874524 0.001549388 3 1 -0.016856890 0.006418426 0.061072305 4 6 0.003013252 -0.001512426 -0.005654678 5 1 0.001369827 -0.000267910 -0.002529169 6 1 0.000263409 -0.000626343 0.001111637 7 6 -0.024379720 -0.009584188 0.005040864 8 1 -0.000379359 0.000663914 0.000192311 9 6 0.000590377 0.002759993 -0.003641513 10 1 -0.001513841 0.000298051 0.000835867 11 6 0.003897412 0.000345343 -0.003189045 12 1 -0.000908207 0.000254873 0.000768612 13 6 -0.000836370 -0.003566863 0.008247031 14 1 -0.001024276 -0.000760551 0.000392795 15 6 0.002973727 0.024346916 -0.011051353 16 6 0.021976752 -0.006447917 -0.007534254 17 6 -0.002785147 0.000181894 -0.015396203 18 6 -0.000144107 -0.003279481 0.003730163 19 8 0.002345727 0.004793968 0.025753481 20 1 0.000622308 0.004215685 -0.001161682 21 1 -0.000389523 -0.004475252 -0.000642785 22 8 -0.001813379 -0.014831393 -0.013530889 23 8 0.000716885 0.005516691 0.000666375 ------------------------------------------------------------------- Cartesian Forces: Max 0.061072305 RMS 0.012051274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020408174 RMS 0.003972337 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.08D-03 DEPred=-2.24D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 7.43D-01 DXNew= 1.2000D+00 2.2299D+00 Trust test= 1.37D+00 RLast= 7.43D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00970 0.01074 0.01511 0.02049 Eigenvalues --- 0.02269 0.02462 0.02519 0.02717 0.02838 Eigenvalues --- 0.03322 0.03551 0.03853 0.04164 0.04279 Eigenvalues --- 0.04468 0.05057 0.05361 0.05478 0.06133 Eigenvalues --- 0.06716 0.06866 0.07207 0.07704 0.08091 Eigenvalues --- 0.08605 0.09330 0.09800 0.10325 0.12397 Eigenvalues --- 0.12631 0.14083 0.15118 0.15583 0.16133 Eigenvalues --- 0.18870 0.21257 0.24838 0.25011 0.25959 Eigenvalues --- 0.28203 0.28945 0.30411 0.32959 0.33277 Eigenvalues --- 0.33756 0.34388 0.35005 0.35075 0.35083 Eigenvalues --- 0.35236 0.35402 0.35855 0.40449 0.42986 Eigenvalues --- 0.47582 0.48843 0.51269 0.56483 1.06214 Eigenvalues --- 1.062541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.83174813D-03 EMin= 3.69828358D-03 Quartic linear search produced a step of -0.14791. Iteration 1 RMS(Cart)= 0.01354319 RMS(Int)= 0.00439031 Iteration 2 RMS(Cart)= 0.00140134 RMS(Int)= 0.00079330 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00079298 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00079298 Iteration 1 RMS(Cart)= 0.00009126 RMS(Int)= 0.00004604 Iteration 2 RMS(Cart)= 0.00002971 RMS(Int)= 0.00005090 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00005475 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00005642 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00005708 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00005734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 0.00021 0.00345 -0.01679 -0.01333 2.01950 R2 1.96798 0.00467 -0.00073 -0.00256 -0.00164 1.96634 R3 2.90407 -0.00296 -0.00150 -0.00177 -0.00330 2.90076 R4 2.97886 -0.00460 0.00169 -0.01385 -0.01228 2.96658 R5 3.49905 0.00523 -0.00172 0.02461 0.02325 3.52230 R6 3.74647 0.01071 -0.01271 0.08763 0.07739 3.82387 R7 2.04824 -0.00184 0.00010 -0.00289 -0.00279 2.04546 R8 2.05240 -0.00044 -0.00002 -0.00060 -0.00062 2.05178 R9 2.92149 -0.00696 -0.00361 -0.01176 -0.01573 2.90576 R10 2.03221 -0.00072 0.00088 -0.00535 -0.00446 2.02775 R11 2.57942 0.00342 0.00104 0.00587 0.00696 2.58639 R12 4.16572 0.01415 0.00003 0.00000 0.00000 4.16572 R13 2.03040 -0.00098 0.00077 -0.00496 -0.00419 2.02621 R14 2.63269 -0.00091 0.00198 -0.00408 -0.00211 2.63058 R15 2.03096 -0.00059 0.00033 -0.00234 -0.00201 2.02895 R16 2.59699 0.00111 -0.00057 0.00591 0.00526 2.60226 R17 2.03064 -0.00090 0.00016 -0.00202 -0.00186 2.02878 R18 4.24429 -0.00267 0.00002 0.00000 0.00000 4.24429 R19 2.91220 -0.00161 0.00111 -0.01488 -0.01648 2.89572 R20 2.62708 0.00911 -0.00192 0.01365 0.01221 2.63929 R21 2.24117 0.00329 0.00074 -0.00201 -0.00128 2.23990 R22 2.62068 -0.00292 -0.00349 0.00761 0.00343 2.62411 R23 2.01955 -0.00178 0.00198 -0.01093 -0.00895 2.01060 R24 2.75588 0.01528 0.00655 0.01349 0.02012 2.77600 R25 2.01461 -0.00189 0.00101 -0.00661 -0.00560 2.00901 R26 2.58601 0.00619 0.00615 -0.00091 0.00610 2.59211 R27 2.25043 0.00552 -0.00008 0.00305 0.00297 2.25341 A1 2.01135 -0.00319 0.00124 -0.00861 -0.00784 2.00350 A2 2.04101 0.00039 -0.00123 -0.02186 -0.02275 2.01826 A3 1.95022 -0.00188 0.00512 -0.00121 0.00341 1.95363 A4 1.93660 0.00005 0.00174 0.00036 0.00050 1.93709 A5 1.51257 0.00676 -0.00743 0.04983 0.04432 1.55689 A6 1.94488 -0.00069 -0.00075 0.00041 -0.00085 1.94403 A7 2.91890 -0.01170 0.00864 -0.08740 -0.07904 2.83987 A8 2.11949 -0.00763 0.00983 -0.07375 -0.06495 2.05454 A9 1.93666 -0.00052 -0.00090 0.00362 0.00230 1.93896 A10 1.92390 -0.00111 -0.00027 -0.00604 -0.00607 1.91783 A11 1.92800 0.00278 0.00147 0.00774 0.00959 1.93759 A12 1.87511 0.00076 0.00082 -0.00048 0.00039 1.87551 A13 1.95521 -0.00096 -0.00223 -0.00426 -0.00640 1.94881 A14 1.84190 -0.00106 0.00119 -0.00127 -0.00041 1.84149 A15 1.99244 0.00042 0.00213 -0.00500 -0.00295 1.98950 A16 2.14273 0.00017 -0.00121 -0.00046 -0.00149 2.14124 A17 1.54554 -0.00187 -0.00072 -0.00128 -0.00191 1.54364 A18 2.09037 -0.00020 -0.00083 0.00538 0.00450 2.09487 A19 1.71967 0.00308 0.00155 -0.00093 0.00050 1.72017 A20 1.75929 -0.00208 -0.00087 0.00158 0.00060 1.75989 A21 2.10562 0.00074 -0.00084 0.00335 0.00251 2.10813 A22 2.05508 -0.00080 0.00097 -0.00172 -0.00075 2.05433 A23 2.08793 0.00025 -0.00027 -0.00013 -0.00045 2.08748 A24 2.07908 0.00104 -0.00013 0.00582 0.00569 2.08477 A25 2.08262 -0.00005 -0.00134 0.00214 0.00062 2.08324 A26 2.09132 -0.00058 0.00052 -0.00126 -0.00077 2.09055 A27 2.06246 -0.00079 -0.00016 0.00020 -0.00016 2.06230 A28 2.03550 0.00097 -0.00067 0.00022 -0.00045 2.03505 A29 1.77685 0.00066 -0.00113 -0.00333 -0.00436 1.77249 A30 2.09415 -0.00060 0.00085 -0.00019 0.00078 2.09493 A31 1.61482 0.00144 0.00155 -0.00166 -0.00010 1.61472 A32 1.72253 -0.00124 -0.00044 0.00443 0.00406 1.72660 A33 1.56669 0.00606 0.00119 0.00803 0.00660 1.57329 A34 1.90383 -0.00701 -0.00088 -0.01762 -0.01685 1.88697 A35 1.80656 0.01390 0.00867 0.01349 0.02162 1.82817 A36 2.40392 -0.02041 -0.01927 -0.01758 -0.03691 2.36701 A37 2.07197 0.00652 0.01070 0.00337 0.01456 2.08652 A38 0.90317 -0.00032 -0.00216 0.01184 0.01011 0.91328 A39 1.74011 0.00143 -0.00251 0.01696 0.01352 1.75362 A40 2.23432 -0.00023 -0.00292 0.02602 0.02390 2.25822 A41 1.92369 0.00109 -0.00010 0.00550 0.00446 1.92815 A42 1.81438 -0.00055 0.00048 0.00651 0.00712 1.82149 A43 1.58090 0.00093 -0.00319 0.02539 0.02245 1.60335 A44 1.84857 -0.00350 -0.00248 -0.00260 -0.00339 1.84518 A45 2.04319 0.00385 0.00122 0.00321 0.00240 2.04559 A46 2.20193 -0.00112 0.00344 -0.02638 -0.02297 2.17896 A47 1.91357 0.00045 0.00123 -0.00896 -0.00773 1.90584 A48 1.63289 -0.00030 0.00144 -0.00134 0.00055 1.63345 A49 1.56980 0.00030 -0.00412 0.02526 0.02096 1.59075 A50 1.92093 -0.00039 -0.00077 -0.00350 -0.00507 1.91586 A51 2.21484 -0.00116 0.00025 -0.01403 -0.01350 2.20134 A52 2.05235 0.00145 0.00146 0.01096 0.01276 2.06511 A53 1.84435 0.00576 0.00347 0.00578 0.00899 1.85334 A54 2.29246 -0.00362 -0.00194 -0.00296 -0.00477 2.28769 A55 2.14609 -0.00212 -0.00150 -0.00273 -0.00410 2.14198 A56 1.99085 -0.01577 -0.00926 -0.01371 -0.02295 1.96790 D1 3.00093 0.00477 0.05058 -0.12990 -0.07712 2.92381 D2 2.55698 0.00435 0.00577 0.02270 0.02681 2.58379 D3 -0.91201 0.00212 0.05189 -0.17151 -0.11832 -1.03032 D4 -1.35596 0.00170 0.00708 -0.01891 -0.01438 -1.37034 D5 1.03742 0.00401 0.04833 -0.15165 -0.10148 0.93593 D6 0.59347 0.00359 0.00351 0.00095 0.00245 0.59592 D7 1.47863 0.00068 -0.00617 0.03362 0.02737 1.50600 D8 -0.59645 0.00077 -0.00645 0.03580 0.02933 -0.56712 D9 -2.62527 0.00108 -0.00863 0.03635 0.02778 -2.59749 D10 -0.87730 0.00512 -0.00870 0.06939 0.06163 -0.81566 D11 -2.95237 0.00521 -0.00898 0.07156 0.06359 -2.88878 D12 1.30199 0.00552 -0.01116 0.07211 0.06204 1.36403 D13 -2.53162 -0.00240 -0.00056 0.01163 0.01053 -2.52108 D14 1.67649 -0.00231 -0.00084 0.01380 0.01249 1.68898 D15 -0.35233 -0.00200 -0.00302 0.01436 0.01094 -0.34139 D16 -0.74365 -0.00105 0.00496 -0.04623 -0.04155 -0.78520 D17 2.03792 0.00008 0.00512 -0.04542 -0.04043 1.99749 D18 -2.46631 -0.00361 0.00350 -0.04442 -0.04112 -2.50743 D19 1.27898 -0.00195 0.00371 -0.03504 -0.03055 1.24844 D20 -2.22263 -0.00082 0.00387 -0.03422 -0.02943 -2.25205 D21 -0.44368 -0.00451 0.00224 -0.03323 -0.03012 -0.47379 D22 -3.06295 0.00073 0.00267 -0.01476 -0.01204 -3.07498 D23 -0.28137 0.00186 0.00283 -0.01394 -0.01092 -0.29229 D24 1.49758 -0.00183 0.00120 -0.01295 -0.01161 1.48597 D25 1.29960 0.00776 -0.03770 0.15709 0.11932 1.41893 D26 -2.88112 0.01580 -0.02586 0.16042 0.13417 -2.74696 D27 -0.53330 -0.00060 -0.00411 0.00571 0.00399 -0.52931 D28 1.21523 -0.00242 -0.00155 0.00132 0.00316 1.21838 D29 -1.46059 -0.00236 0.00115 -0.02326 -0.01989 -1.48048 D30 0.83656 0.00059 0.00327 -0.01751 -0.01378 0.82278 D31 -2.74992 -0.00052 0.00355 -0.01704 -0.01318 -2.76310 D32 -0.89790 -0.00125 0.00216 -0.01369 -0.01110 -0.90901 D33 3.00524 0.00128 0.00157 -0.01015 -0.00833 2.99691 D34 -0.58124 0.00017 0.00186 -0.00968 -0.00773 -0.58897 D35 1.27078 -0.00056 0.00046 -0.00633 -0.00565 1.26513 D36 -1.24271 0.00106 0.00209 -0.01366 -0.01137 -1.25408 D37 1.45400 -0.00004 0.00238 -0.01319 -0.01077 1.44323 D38 -2.97717 -0.00077 0.00098 -0.00984 -0.00869 -2.98586 D39 -2.89678 -0.00087 -0.00252 0.01419 0.01170 -2.88509 D40 0.52522 -0.00163 -0.00191 0.00829 0.00654 0.53176 D41 -0.13453 0.00045 -0.00177 0.01294 0.01133 -0.12320 D42 -2.99571 -0.00031 -0.00117 0.00703 0.00616 -2.98954 D43 1.72326 0.00275 -0.00078 0.01482 0.01399 1.73725 D44 -1.13792 0.00198 -0.00018 0.00892 0.00883 -1.12910 D45 0.29073 0.00289 -0.00019 0.01161 0.01019 0.30092 D46 0.66906 -0.00317 0.00134 -0.00528 -0.00236 0.66670 D47 -1.30524 0.00067 0.00399 -0.00794 -0.00403 -1.30927 D48 2.75039 0.00166 0.00130 0.01028 0.01116 2.76155 D49 -1.70272 0.00262 -0.00230 0.01690 0.01344 -1.68928 D50 -1.32440 -0.00343 -0.00077 0.00001 0.00089 -1.32350 D51 2.98449 0.00041 0.00188 -0.00265 -0.00077 2.98372 D52 0.75694 0.00140 -0.00081 0.01557 0.01441 0.77135 D53 2.43955 0.00247 -0.00165 0.01102 0.00832 2.44787 D54 2.81788 -0.00358 -0.00012 -0.00587 -0.00423 2.81365 D55 0.84358 0.00025 0.00253 -0.00854 -0.00590 0.83769 D56 -1.38397 0.00125 -0.00016 0.00968 0.00929 -1.37468 D57 2.84000 0.00160 -0.00312 0.02075 0.01763 2.85763 D58 -0.03988 -0.00003 0.00060 -0.00751 -0.00705 -0.04693 D59 -0.02413 0.00076 -0.00242 0.01433 0.01204 -0.01209 D60 -2.90400 -0.00087 0.00129 -0.01394 -0.01264 -2.91664 D61 -0.66146 0.00143 -0.00123 0.01432 0.01308 -0.64838 D62 2.94037 0.00217 -0.00112 0.01372 0.01280 2.95317 D63 1.16811 0.00285 -0.00169 0.00958 0.00799 1.17611 D64 2.74370 -0.00046 0.00262 -0.01522 -0.01266 2.73104 D65 0.06235 0.00028 0.00273 -0.01583 -0.01295 0.04941 D66 -1.70990 0.00096 0.00216 -0.01996 -0.01776 -1.72766 D67 0.92153 -0.00136 0.00284 -0.00755 -0.00493 0.91660 D68 -1.04675 -0.00091 0.00279 -0.00125 0.00199 -1.04476 D69 -3.10004 -0.00237 0.00157 -0.01396 -0.01242 -3.11246 D70 -1.16362 -0.00104 0.00279 -0.00675 -0.00401 -1.16762 D71 -3.13190 -0.00059 0.00274 -0.00046 0.00291 -3.12899 D72 1.09800 -0.00205 0.00153 -0.01317 -0.01150 1.08649 D73 3.01031 -0.00054 0.00166 -0.00685 -0.00537 3.00494 D74 1.04202 -0.00009 0.00161 -0.00056 0.00155 1.04357 D75 -1.01127 -0.00156 0.00040 -0.01326 -0.01286 -1.02413 D76 -1.81776 0.00297 0.00326 -0.00251 -0.00044 -1.81820 D77 0.13450 0.00103 0.00251 0.00620 0.00811 0.14261 D78 2.69297 -0.00067 0.00663 -0.03835 -0.03188 2.66110 D79 1.36846 0.00220 -0.00119 0.01892 0.01666 1.38512 D80 -2.96246 0.00027 -0.00193 0.02763 0.02520 -2.93726 D81 -0.40399 -0.00144 0.00219 -0.01692 -0.01478 -0.41877 D82 -1.38506 -0.00320 0.00356 -0.03438 -0.03133 -1.41639 D83 -0.15959 0.00027 -0.00185 -0.00223 -0.00341 -0.16300 D84 2.94778 -0.00003 0.00125 -0.01938 -0.01880 2.92897 D85 -0.73635 -0.00021 -0.00095 -0.00730 -0.00874 -0.74509 D86 1.03628 -0.00053 0.00091 -0.01438 -0.01371 1.02257 D87 -2.57703 -0.00034 0.00350 -0.02613 -0.02297 -2.60000 D88 0.18503 -0.00029 -0.00365 0.00816 0.00438 0.18941 D89 1.95766 -0.00061 -0.00179 0.00109 -0.00058 1.95707 D90 -1.65565 -0.00042 0.00080 -0.01067 -0.00985 -1.66550 D91 -1.84269 0.00019 -0.00272 0.00022 -0.00233 -1.84502 D92 -0.07006 -0.00013 -0.00085 -0.00685 -0.00730 -0.07736 D93 2.59982 0.00006 0.00173 -0.01861 -0.01656 2.58325 D94 1.95159 0.00004 -0.00607 0.03585 0.02963 1.98122 D95 -2.55897 -0.00028 -0.00421 0.02878 0.02466 -2.53430 D96 0.11091 -0.00009 -0.00162 0.01703 0.01540 0.12631 D97 1.93950 0.00027 0.00161 -0.00585 -0.00428 1.93523 D98 -1.17628 -0.00054 0.00000 -0.01005 -0.01020 -1.18648 D99 -0.02239 0.00000 -0.00015 0.00521 0.00497 -0.01742 D100 -3.13817 -0.00081 -0.00176 0.00101 -0.00096 -3.13913 D101 -2.74152 0.00056 -0.00218 0.02288 0.02091 -2.72061 D102 0.42589 -0.00025 -0.00379 0.01868 0.01498 0.44087 D103 0.12093 -0.00120 0.00087 -0.00294 -0.00247 0.11846 D104 -3.04376 -0.00052 0.00231 0.00080 0.00281 -3.04095 Item Value Threshold Converged? Maximum Force 0.020692 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.086075 0.001800 NO RMS Displacement 0.013746 0.001200 NO Predicted change in Energy=-5.311305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838563 -1.314479 0.102080 2 1 0 -2.579484 -1.921424 0.576126 3 1 0 -0.863927 -1.484033 0.424675 4 6 0 -2.146227 0.188425 0.048168 5 1 0 -1.817711 0.685968 0.951571 6 1 0 -3.217445 0.343218 -0.037832 7 6 0 -1.443524 -1.868986 -1.312447 8 1 0 -1.282268 -2.929582 -1.335821 9 6 0 -1.705186 -1.190289 -2.471813 10 1 0 -1.641571 -1.682548 -3.422230 11 6 0 -1.722904 0.200586 -2.417595 12 1 0 -1.661312 0.765193 -3.328747 13 6 0 -1.535686 0.831574 -1.208015 14 1 0 -1.374054 1.892399 -1.174743 15 6 0 0.995786 -1.478105 0.549715 16 6 0 0.629124 -1.230665 -0.917399 17 6 0 0.599690 0.149197 -1.070295 18 6 0 0.819926 0.797928 0.229162 19 8 0 0.955280 -0.214941 1.144198 20 1 0 1.013485 -1.913939 -1.636721 21 1 0 0.850930 0.687654 -1.951871 22 8 0 1.324852 -2.417067 1.193927 23 8 0 0.866517 1.950445 0.531609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068675 0.000000 3 H 1.040544 1.776903 0.000000 4 C 1.535019 2.217637 2.140832 0.000000 5 H 2.173444 2.742217 2.428215 1.082408 0.000000 6 H 2.160752 2.431572 3.015262 1.085756 1.748042 7 C 1.569847 2.204509 1.871286 2.564762 3.434179 8 H 2.232841 2.520851 2.316024 3.519065 4.311735 9 C 2.580336 3.254056 3.030452 2.906144 3.905452 10 H 3.548949 4.113829 3.929735 3.974781 4.977051 11 C 2.942373 3.768158 3.413836 2.501867 3.405270 12 H 4.015846 4.827937 4.447810 3.459965 4.283907 13 C 2.532513 3.442625 2.911867 1.537659 2.182785 14 H 3.482831 4.366217 3.770763 2.235014 2.484656 15 C 2.874142 3.602747 1.863922 3.591813 3.572180 16 C 2.671300 3.605958 2.023502 3.263236 3.626780 17 C 3.076018 4.135858 2.654157 2.965225 3.196857 18 C 3.397937 4.367064 2.842698 3.033532 2.737068 19 O 3.178137 3.966024 2.331914 3.314110 2.922024 20 H 3.393665 4.219737 2.821144 4.152417 4.634053 21 H 3.932000 4.996578 3.647592 3.637627 3.943554 22 O 3.523496 3.983865 2.500611 4.488846 4.423038 23 O 4.261652 5.183462 3.847273 3.523500 2.996723 6 7 8 9 10 6 H 0.000000 7 C 3.108904 0.000000 8 H 4.017574 1.073039 0.000000 9 C 3.250051 1.368658 2.120018 0.000000 10 H 4.247501 2.127244 2.457091 1.072222 0.000000 11 C 2.813764 2.362738 3.341009 1.392044 2.135908 12 H 3.664661 3.324424 4.215066 2.135455 2.449605 13 C 2.106213 2.704149 3.771849 2.390365 3.351831 14 H 2.662822 3.764546 4.825543 3.360804 4.231196 15 C 4.627499 3.093650 3.294171 4.062969 4.772190 16 C 4.248158 2.204402 2.591296 2.804788 3.410929 17 C 3.959059 2.882086 3.618169 3.011798 3.729630 18 C 4.071660 3.822590 4.556613 4.198150 5.054147 19 O 4.372684 3.811198 4.304229 4.594009 5.454336 20 H 5.054897 2.478723 2.528351 2.934659 3.207945 21 H 4.509308 3.494251 4.244343 3.214147 3.740639 22 O 5.456085 3.774415 3.668702 4.911594 5.536072 23 O 4.425629 4.829584 5.649710 5.049594 5.926381 11 12 13 14 15 11 C 0.000000 12 H 1.073672 0.000000 13 C 1.377055 2.125486 0.000000 14 H 2.128053 2.448029 1.073584 0.000000 15 C 4.360529 5.209129 3.851309 4.466564 0.000000 16 C 3.135459 3.878678 3.003946 3.719204 1.532348 17 C 2.685573 3.254564 2.245982 2.635399 2.330115 18 C 3.718619 4.337779 2.759623 2.825308 2.305213 19 O 4.475679 5.273941 3.582319 3.904378 1.396652 20 H 3.545251 4.146714 3.770929 4.516855 2.229522 21 H 2.660593 2.865861 2.503991 2.646865 3.312012 22 O 5.402223 6.284786 4.950320 5.609473 1.185303 23 O 4.297082 4.764146 3.169975 2.816942 3.431034 16 17 18 19 20 16 C 0.000000 17 C 1.388619 0.000000 18 C 2.337990 1.468994 0.000000 19 O 2.321262 2.272228 1.371684 0.000000 20 H 1.063965 2.179127 3.297455 3.259370 0.000000 21 H 2.190725 1.063124 2.184038 3.226641 2.625648 22 O 2.519779 3.498324 3.394394 2.233476 2.891826 23 O 3.503632 2.425239 1.192451 2.252119 4.433589 21 22 23 21 H 0.000000 22 O 4.445215 0.000000 23 O 2.786136 4.441159 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 0.778366 0.937549 1.349725 2 1 0 1.013449 1.571294 2.177474 3 1 0 -0.174221 1.072720 0.953445 4 6 0 1.085429 -0.553500 1.546617 5 1 0 0.259557 -1.061030 2.028237 6 1 0 1.956125 -0.670101 2.184707 7 6 0 1.389265 1.475380 0.007353 8 1 0 1.254966 2.529507 -0.141618 9 6 0 2.362363 0.804631 -0.682865 10 1 0 2.922404 1.292811 -1.455972 11 6 0 2.376494 -0.584638 -0.596166 12 1 0 2.939879 -1.152516 -1.312326 13 6 0 1.460951 -1.220003 0.212768 14 1 0 1.344492 -2.285867 0.158424 15 6 0 -1.662823 1.000625 -0.165962 16 6 0 -0.420420 0.764120 -1.031174 17 6 0 -0.262390 -0.614051 -1.093889 18 6 0 -1.261175 -1.268184 -0.238037 19 8 0 -1.987758 -0.259353 0.341491 20 1 0 -0.259008 1.432110 -1.843428 21 1 0 0.137504 -1.162517 -1.912121 22 8 0 -2.357101 1.928257 0.083876 23 8 0 -1.464079 -2.421152 -0.011247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405856 0.8590090 0.6630506 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1598032040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.560105829 A.U. after 13 cycles Convg = 0.5509D-08 -V/T = 2.0017 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 0.015785216 -0.003334963 -0.043768271 2 1 -0.005367052 -0.001407722 0.003516686 3 1 -0.015344005 0.004152324 0.055931206 4 6 0.001717862 -0.000052264 -0.004136961 5 1 0.000985209 -0.000212573 -0.001065715 6 1 -0.000101202 -0.000249738 0.001270517 7 6 -0.018727266 -0.006050870 0.005853704 8 1 -0.000360710 -0.001062548 -0.000722266 9 6 0.001136249 0.003303145 -0.000408035 10 1 -0.001204329 -0.000745106 -0.000317438 11 6 0.001912454 0.001009835 -0.001264074 12 1 -0.000065008 0.000197533 0.000026761 13 6 0.002546757 -0.005066565 0.004005172 14 1 -0.000740872 -0.000057769 0.000086208 15 6 0.005226066 0.019657039 -0.010992048 16 6 0.018646954 0.002271235 -0.005174913 17 6 -0.005064890 -0.000345098 -0.006707982 18 6 0.000233521 0.000828792 0.000590675 19 8 0.000331526 -0.000923102 0.016248577 20 1 0.000673120 -0.000256347 -0.002727089 21 1 -0.000366050 -0.001216820 -0.001482365 22 8 -0.002021705 -0.012588151 -0.008363709 23 8 0.000168155 0.002149731 -0.000398642 ------------------------------------------------------------------- Cartesian Forces: Max 0.055931206 RMS 0.010506738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013838156 RMS 0.003109892 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.80D-03 DEPred=-5.31D-03 R= 1.66D+00 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.0182D+00 1.0645D+00 Trust test= 1.66D+00 RLast= 3.55D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00923 0.01073 0.01525 0.02018 Eigenvalues --- 0.02121 0.02497 0.02545 0.02745 0.02928 Eigenvalues --- 0.03130 0.03481 0.03683 0.04033 0.04162 Eigenvalues --- 0.04427 0.04718 0.05093 0.05497 0.05843 Eigenvalues --- 0.06622 0.06796 0.07127 0.07681 0.08170 Eigenvalues --- 0.08603 0.09594 0.09608 0.10281 0.11871 Eigenvalues --- 0.12497 0.13786 0.14407 0.15197 0.15655 Eigenvalues --- 0.17839 0.20936 0.23635 0.25023 0.25538 Eigenvalues --- 0.26728 0.28284 0.29717 0.32662 0.33291 Eigenvalues --- 0.33806 0.34339 0.35047 0.35074 0.35078 Eigenvalues --- 0.35221 0.35671 0.38296 0.39085 0.44522 Eigenvalues --- 0.48572 0.51083 0.52933 0.57107 1.05786 Eigenvalues --- 1.077701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.29026018D-03 EMin= 1.85957814D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03461414 RMS(Int)= 0.01822720 Iteration 2 RMS(Cart)= 0.01121719 RMS(Int)= 0.00939728 Iteration 3 RMS(Cart)= 0.00058443 RMS(Int)= 0.00936682 Iteration 4 RMS(Cart)= 0.00002108 RMS(Int)= 0.00936679 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00936679 Iteration 1 RMS(Cart)= 0.00130616 RMS(Int)= 0.00067182 Iteration 2 RMS(Cart)= 0.00044028 RMS(Int)= 0.00074370 Iteration 3 RMS(Cart)= 0.00016813 RMS(Int)= 0.00080206 Iteration 4 RMS(Cart)= 0.00006471 RMS(Int)= 0.00082778 Iteration 5 RMS(Cart)= 0.00002486 RMS(Int)= 0.00083808 Iteration 6 RMS(Cart)= 0.00000954 RMS(Int)= 0.00084209 Iteration 7 RMS(Cart)= 0.00000366 RMS(Int)= 0.00084364 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00084424 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00084446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01950 0.00608 -0.02667 0.03312 0.00645 2.02595 R2 1.96634 0.00691 -0.00327 0.04075 0.05632 2.02266 R3 2.90076 -0.00092 -0.00660 0.00040 -0.00812 2.89264 R4 2.96658 -0.00474 -0.02456 -0.03917 -0.06572 2.90086 R5 3.52230 0.00517 0.04650 0.01466 0.06640 3.58871 R6 3.82387 0.01163 0.15479 0.09161 0.26614 4.09001 R7 2.04546 -0.00069 -0.00558 -0.00087 -0.00645 2.03900 R8 2.05178 -0.00004 -0.00124 0.00077 -0.00047 2.05131 R9 2.90576 -0.00453 -0.03146 -0.01488 -0.04964 2.85611 R10 2.02775 0.00101 -0.00893 0.00536 -0.00357 2.02418 R11 2.58639 0.00178 0.01393 0.00227 0.01700 2.60338 R12 4.16572 0.01073 0.00000 0.00000 0.00000 4.16572 R13 2.02621 0.00055 -0.00839 0.00342 -0.00497 2.02124 R14 2.63058 -0.00098 -0.00422 -0.00668 -0.00934 2.62124 R15 2.02895 0.00008 -0.00402 0.00006 -0.00396 2.02498 R16 2.60226 -0.00064 0.01053 -0.00728 0.00360 2.60586 R17 2.02878 -0.00017 -0.00372 0.00014 -0.00357 2.02521 R18 4.24429 -0.00472 0.00000 0.00000 0.00000 4.24429 R19 2.89572 -0.00279 -0.03297 -0.01342 -0.07068 2.82504 R20 2.63929 0.00363 0.02441 0.00380 0.03331 2.67260 R21 2.23990 0.00487 -0.00255 0.01134 0.00879 2.24869 R22 2.62411 -0.00184 0.00685 0.00234 -0.00102 2.62309 R23 2.01060 0.00225 -0.01789 0.01031 -0.00758 2.00302 R24 2.77600 0.00779 0.04023 -0.00156 0.04191 2.81791 R25 2.00901 0.00053 -0.01120 0.00216 -0.00904 1.99997 R26 2.59211 0.00560 0.01220 0.01583 0.04114 2.63325 R27 2.25341 0.00198 0.00594 -0.00138 0.00457 2.25797 A1 2.00350 -0.00327 -0.01569 -0.05776 -0.07226 1.93124 A2 2.01826 0.00034 -0.04550 -0.02446 -0.06606 1.95220 A3 1.95363 -0.00148 0.00682 0.00809 0.00849 1.96212 A4 1.93709 0.00028 0.00099 0.05238 0.02980 1.96690 A5 1.55689 0.00588 0.08863 0.03758 0.14387 1.70075 A6 1.94403 -0.00069 -0.00171 -0.00055 -0.00660 1.93743 A7 2.83987 -0.01222 -0.15808 -0.12202 -0.27868 2.56119 A8 2.05454 -0.00844 -0.12991 -0.09551 -0.22418 1.83035 A9 1.93896 -0.00072 0.00460 0.00098 0.00132 1.94028 A10 1.91783 -0.00062 -0.01214 -0.01106 -0.02102 1.89681 A11 1.93759 0.00192 0.01918 0.00630 0.02861 1.96620 A12 1.87551 0.00037 0.00079 -0.00836 -0.00709 1.86842 A13 1.94881 -0.00008 -0.01280 0.02141 0.00807 1.95688 A14 1.84149 -0.00095 -0.00081 -0.01096 -0.01331 1.82818 A15 1.98950 0.00081 -0.00589 0.01324 0.00519 1.99469 A16 2.14124 -0.00018 -0.00298 -0.00056 -0.00035 2.14089 A17 1.54364 -0.00044 -0.00381 0.00508 -0.00191 1.54173 A18 2.09487 -0.00042 0.00900 -0.01521 -0.00618 2.08869 A19 1.72017 0.00296 0.00100 0.03408 0.03260 1.75276 A20 1.75989 -0.00280 0.00120 -0.02753 -0.02406 1.73582 A21 2.10813 -0.00032 0.00502 -0.00998 -0.00448 2.10365 A22 2.05433 0.00043 -0.00149 0.01593 0.01272 2.06705 A23 2.08748 0.00006 -0.00090 0.00067 -0.00017 2.08730 A24 2.08477 0.00074 0.01138 0.00323 0.01514 2.09991 A25 2.08324 -0.00046 0.00124 -0.01076 -0.01144 2.07180 A26 2.09055 -0.00006 -0.00155 0.00441 0.00327 2.09381 A27 2.06230 -0.00075 -0.00032 0.00096 -0.00064 2.06166 A28 2.03505 0.00078 -0.00090 0.00534 0.00352 2.03857 A29 1.77249 0.00130 -0.00871 0.00264 -0.00820 1.76430 A30 2.09493 -0.00045 0.00156 -0.00431 -0.00123 2.09370 A31 1.61472 0.00083 -0.00020 -0.00789 -0.00563 1.60909 A32 1.72660 -0.00125 0.00812 0.00047 0.00976 1.73636 A33 1.57329 0.00353 0.01320 0.00000 -0.01600 1.55728 A34 1.88697 -0.00628 -0.03371 -0.05952 -0.07950 1.80748 A35 1.82817 0.00893 0.04323 0.01109 0.04904 1.87722 A36 2.36701 -0.01384 -0.07382 -0.03012 -0.10814 2.25887 A37 2.08652 0.00494 0.02911 0.02089 0.05905 2.14558 A38 0.91328 -0.00006 0.02021 0.00519 0.02828 0.94156 A39 1.75362 0.00144 0.02703 0.02425 0.03805 1.79168 A40 2.25822 -0.00084 0.04780 -0.02342 0.03557 2.29378 A41 1.92815 0.00067 0.00893 -0.00382 -0.00747 1.92069 A42 1.82149 -0.00070 0.01423 0.01061 0.02597 1.84746 A43 1.60335 0.00047 0.04490 -0.01536 0.03383 1.63718 A44 1.84518 -0.00198 -0.00679 -0.00463 0.00763 1.85281 A45 2.04559 0.00232 0.00479 0.00987 -0.00448 2.04111 A46 2.17896 -0.00054 -0.04593 0.00134 -0.04370 2.13527 A47 1.90584 0.00082 -0.01546 -0.00740 -0.02267 1.88317 A48 1.63345 -0.00001 0.00111 0.00871 0.01485 1.64830 A49 1.59075 -0.00073 0.04191 -0.02235 0.01876 1.60951 A50 1.91586 -0.00021 -0.01015 0.00408 -0.01586 1.90000 A51 2.20134 -0.00029 -0.02700 0.01161 -0.01321 2.18813 A52 2.06511 0.00052 0.02552 -0.00510 0.02596 2.09107 A53 1.85334 0.00295 0.01797 -0.00127 0.01415 1.86749 A54 2.28769 -0.00248 -0.00953 -0.00596 -0.01420 2.27349 A55 2.14198 -0.00046 -0.00821 0.00678 -0.00032 2.14167 A56 1.96790 -0.00969 -0.04590 -0.01325 -0.05983 1.90807 D1 2.92381 0.00234 -0.15424 0.04713 -0.07618 2.84763 D2 2.58379 0.00371 0.05363 0.06061 0.09070 2.67449 D3 -1.03032 -0.00003 -0.23663 0.00787 -0.20488 -1.23520 D4 -1.37034 0.00134 -0.02876 0.02134 -0.03799 -1.40833 D5 0.93593 0.00168 -0.20297 0.03027 -0.13747 0.79847 D6 0.59592 0.00305 0.00490 0.04375 0.02942 0.62533 D7 1.50600 0.00024 0.05475 -0.03930 0.01489 1.52089 D8 -0.56712 0.00063 0.05865 -0.02248 0.03596 -0.53116 D9 -2.59749 0.00102 0.05557 -0.00607 0.04851 -2.54897 D10 -0.81566 0.00445 0.12327 0.01656 0.14752 -0.66814 D11 -2.88878 0.00483 0.12717 0.03338 0.16860 -2.72019 D12 1.36403 0.00523 0.12409 0.04978 0.18115 1.54518 D13 -2.52108 -0.00221 0.02107 -0.05024 -0.03416 -2.55524 D14 1.68898 -0.00182 0.02497 -0.03341 -0.01308 1.67590 D15 -0.34139 -0.00142 0.02189 -0.01701 -0.00053 -0.34192 D16 -0.78520 -0.00050 -0.08310 0.01414 -0.07159 -0.85679 D17 1.99749 0.00008 -0.08086 0.00361 -0.07678 1.92071 D18 -2.50743 -0.00358 -0.08223 -0.02599 -0.10674 -2.61417 D19 1.24844 -0.00174 -0.06109 -0.03089 -0.08028 1.16816 D20 -2.25205 -0.00117 -0.05886 -0.04142 -0.08548 -2.33753 D21 -0.47379 -0.00482 -0.06023 -0.07102 -0.11543 -0.58922 D22 -3.07498 0.00092 -0.02408 0.04149 0.01664 -3.05835 D23 -0.29229 0.00149 -0.02184 0.03096 0.01144 -0.28085 D24 1.48597 -0.00216 -0.02321 0.00136 -0.01851 1.46746 D25 1.41893 0.00640 0.23865 -0.00458 0.21929 1.63822 D26 -2.74696 0.01179 0.26833 0.00578 0.26239 -2.48457 D27 -0.52931 -0.00026 0.00799 -0.02798 0.00578 -0.52353 D28 1.21838 -0.00224 0.00631 -0.03252 0.01273 1.23111 D29 -1.48048 -0.00240 -0.03979 -0.04117 -0.05183 -1.53231 D30 0.82278 0.00065 -0.02756 0.00040 -0.02230 0.80047 D31 -2.76310 -0.00042 -0.02637 0.00385 -0.01879 -2.78189 D32 -0.90901 -0.00085 -0.02221 0.00785 -0.01084 -0.91985 D33 2.99691 0.00109 -0.01666 0.02223 0.00801 3.00492 D34 -0.58897 0.00001 -0.01546 0.02568 0.01152 -0.57745 D35 1.26513 -0.00042 -0.01131 0.02968 0.01947 1.28459 D36 -1.25408 0.00094 -0.02273 0.01678 -0.00411 -1.25818 D37 1.44323 -0.00014 -0.02154 0.02023 -0.00060 1.44264 D38 -2.98586 -0.00056 -0.01738 0.02423 0.00735 -2.97851 D39 -2.88509 -0.00034 0.02340 0.00770 0.03012 -2.85497 D40 0.53176 -0.00105 0.01307 -0.01932 -0.00501 0.52675 D41 -0.12320 0.00051 0.02265 0.00236 0.02696 -0.09624 D42 -2.98954 -0.00020 0.01233 -0.02465 -0.00816 -2.99770 D43 1.73725 0.00210 0.02798 0.01988 0.04834 1.78559 D44 -1.12910 0.00139 0.01765 -0.00713 0.01322 -1.11588 D45 0.30092 0.00311 0.02038 0.04090 0.04287 0.34379 D46 0.66670 -0.00162 -0.00472 0.01515 0.02619 0.69289 D47 -1.30927 0.00073 -0.00805 0.01669 0.00719 -1.30208 D48 2.76155 0.00130 0.02232 0.01810 0.03466 2.79622 D49 -1.68928 0.00224 0.02689 0.02545 0.03648 -1.65280 D50 -1.32350 -0.00249 0.00179 -0.00030 0.01980 -1.30370 D51 2.98372 -0.00013 -0.00155 0.00124 0.00080 2.98452 D52 0.77135 0.00044 0.02883 0.00265 0.02827 0.79963 D53 2.44787 0.00257 0.01664 0.03886 0.04016 2.48804 D54 2.81365 -0.00216 -0.00846 0.01311 0.02348 2.83713 D55 0.83769 0.00020 -0.01179 0.01465 0.00448 0.84217 D56 -1.37468 0.00077 0.01858 0.01606 0.03195 -1.34272 D57 2.85763 0.00113 0.03527 -0.01677 0.01772 2.87535 D58 -0.04693 0.00011 -0.01409 -0.00257 -0.01844 -0.06537 D59 -0.01209 0.00049 0.02408 -0.04167 -0.01633 -0.02842 D60 -2.91664 -0.00053 -0.02528 -0.02747 -0.05250 -2.96914 D61 -0.64838 0.00077 0.02617 0.01538 0.04215 -0.60624 D62 2.95317 0.00157 0.02560 0.00924 0.03728 2.99045 D63 1.17611 0.00260 0.01598 0.01414 0.02946 1.20557 D64 2.73104 -0.00036 -0.02532 0.02980 0.00447 2.73551 D65 0.04941 0.00044 -0.02590 0.02365 -0.00040 0.04900 D66 -1.72766 0.00146 -0.03551 0.02856 -0.00822 -1.73588 D67 0.91660 -0.00114 -0.00986 0.00595 -0.00445 0.91215 D68 -1.04476 -0.00108 0.00397 -0.00040 0.01159 -1.03317 D69 -3.11246 -0.00154 -0.02485 0.00606 -0.01741 -3.12988 D70 -1.16762 -0.00080 -0.00801 0.00657 -0.00106 -1.16868 D71 -3.12899 -0.00074 0.00582 0.00022 0.01498 -3.11401 D72 1.08649 -0.00120 -0.02300 0.00668 -0.01402 1.07247 D73 3.00494 -0.00033 -0.01074 0.01256 -0.00002 3.00492 D74 1.04357 -0.00027 0.00309 0.00622 0.01603 1.05960 D75 -1.02413 -0.00073 -0.02573 0.01268 -0.01298 -1.03711 D76 -1.81820 0.00221 -0.00088 0.01228 0.00005 -1.81815 D77 0.14261 0.00067 0.01621 0.02045 0.03080 0.17341 D78 2.66110 0.00005 -0.06375 0.02858 -0.03476 2.62633 D79 1.38512 0.00109 0.03332 -0.02784 -0.00268 1.38244 D80 -2.93726 -0.00045 0.05041 -0.01967 0.02806 -2.90919 D81 -0.41877 -0.00107 -0.02956 -0.01154 -0.03750 -0.45627 D82 -1.41639 -0.00390 -0.06266 -0.05751 -0.12063 -1.53702 D83 -0.16300 0.00016 -0.00682 -0.02257 -0.02300 -0.18600 D84 2.92897 0.00022 -0.03761 0.00755 -0.02767 2.90130 D85 -0.74509 -0.00085 -0.01749 -0.03087 -0.05123 -0.79632 D86 1.02257 -0.00059 -0.02742 -0.02238 -0.05050 0.97207 D87 -2.60000 -0.00040 -0.04595 -0.00065 -0.05001 -2.65001 D88 0.18941 -0.00068 0.00877 -0.02067 -0.01327 0.17614 D89 1.95707 -0.00042 -0.00117 -0.01218 -0.01254 1.94453 D90 -1.66550 -0.00023 -0.01969 0.00955 -0.01205 -1.67755 D91 -1.84502 -0.00027 -0.00467 -0.01910 -0.02007 -1.86509 D92 -0.07736 -0.00001 -0.01460 -0.01061 -0.01934 -0.09670 D93 2.58325 0.00018 -0.03313 0.01112 -0.01885 2.56440 D94 1.98122 -0.00085 0.05926 -0.03172 0.03020 2.01142 D95 -2.53430 -0.00059 0.04933 -0.02323 0.03093 -2.50338 D96 0.12631 -0.00039 0.03080 -0.00150 0.03142 0.15773 D97 1.93523 0.00086 -0.00855 -0.00614 -0.01771 1.91752 D98 -1.18648 0.00031 -0.02040 0.02026 -0.00247 -1.18895 D99 -0.01742 0.00002 0.00994 -0.00258 0.00415 -0.01327 D100 -3.13913 -0.00053 -0.00191 0.02382 0.01940 -3.11973 D101 -2.72061 0.00008 0.04182 -0.02736 0.01509 -2.70552 D102 0.44087 -0.00047 0.02997 -0.00096 0.03033 0.47121 D103 0.11846 -0.00077 -0.00494 0.01541 0.00731 0.12577 D104 -3.04095 -0.00031 0.00561 -0.00842 -0.00673 -3.04768 Item Value Threshold Converged? Maximum Force 0.014067 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.314203 0.001800 NO RMS Displacement 0.041700 0.001200 NO Predicted change in Energy=-1.834930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825168 -1.317594 0.095844 2 1 0 -2.630058 -1.861125 0.549826 3 1 0 -0.900132 -1.529312 0.590944 4 6 0 -2.123192 0.181767 0.017055 5 1 0 -1.822741 0.686854 0.921957 6 1 0 -3.195442 0.318324 -0.082717 7 6 0 -1.445470 -1.876348 -1.282581 8 1 0 -1.304106 -2.937914 -1.303970 9 6 0 -1.697442 -1.198112 -2.454943 10 1 0 -1.666161 -1.707568 -3.394893 11 6 0 -1.704043 0.188699 -2.427321 12 1 0 -1.651746 0.748130 -3.339776 13 6 0 -1.536604 0.827853 -1.216956 14 1 0 -1.399227 1.890289 -1.187245 15 6 0 0.995970 -1.459114 0.511543 16 6 0 0.621840 -1.205968 -0.913519 17 6 0 0.606808 0.173202 -1.069808 18 6 0 0.831491 0.811428 0.259018 19 8 0 0.959267 -0.218266 1.189135 20 1 0 1.037159 -1.854660 -1.641676 21 1 0 0.869024 0.692462 -1.953941 22 8 0 1.334872 -2.472435 1.035299 23 8 0 0.870825 1.965937 0.564424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072088 0.000000 3 H 1.070346 1.761941 0.000000 4 C 1.530722 2.171213 2.180141 0.000000 5 H 2.168013 2.698599 2.423256 1.078995 0.000000 6 H 2.141439 2.338754 3.022586 1.085505 1.740543 7 C 1.535068 2.182017 1.981899 2.526697 3.401811 8 H 2.203729 2.520750 2.395423 3.485458 4.285168 9 C 2.556776 3.215275 3.165884 2.862883 3.869398 10 H 3.516050 4.063679 4.062693 3.926812 4.938923 11 C 2.941081 3.731312 3.564795 2.480063 3.388201 12 H 4.012578 4.784800 4.604588 3.436764 4.265602 13 C 2.531730 3.398200 3.038063 1.511389 2.162568 14 H 3.481129 4.313406 3.886480 2.212129 2.465026 15 C 2.855110 3.648446 1.899061 3.558958 3.566335 16 C 2.649363 3.625666 2.164339 3.213562 3.595514 17 C 3.081513 4.151988 2.815585 2.938409 3.183343 18 C 3.408402 4.382857 2.930488 3.030705 2.738605 19 O 3.186987 3.998870 2.352454 3.321950 2.937719 20 H 3.391214 4.272143 2.973809 4.109288 4.605489 21 H 3.937082 5.003322 3.813480 3.619253 3.939088 22 O 3.493149 4.041047 2.466207 4.476586 4.468162 23 O 4.274286 5.186791 3.918387 3.528033 3.003195 6 7 8 9 10 6 H 0.000000 7 C 3.052648 0.000000 8 H 3.958749 1.071151 0.000000 9 C 3.189206 1.377652 2.122820 0.000000 10 H 4.172942 2.130505 2.452916 1.069594 0.000000 11 C 2.781770 2.375228 3.346278 1.387102 2.129192 12 H 3.629899 3.341030 4.225196 2.138428 2.456358 13 C 2.073128 2.706531 3.773940 2.379708 3.344929 14 H 2.630103 3.768126 4.830550 3.351746 4.229602 15 C 4.591335 3.058364 3.282268 4.015299 4.733806 16 C 4.193488 2.204402 2.619420 2.784801 3.412297 17 C 3.930968 2.908224 3.658615 3.018056 3.756289 18 C 4.071379 3.845156 4.589256 4.218926 5.092610 19 O 4.378029 3.826405 4.328384 4.614921 5.488552 20 H 5.006708 2.508559 2.601732 2.927542 3.225422 21 H 4.490138 3.522270 4.280723 3.226766 3.776725 22 O 5.437099 3.668541 3.557114 4.795896 5.405352 23 O 4.434855 4.851783 5.680578 5.071861 5.967171 11 12 13 14 15 11 C 0.000000 12 H 1.071574 0.000000 13 C 1.378963 2.127435 0.000000 14 H 2.127465 2.449833 1.071693 0.000000 15 C 4.317671 5.168654 3.825161 4.454363 0.000000 16 C 3.105869 3.856736 2.981171 3.707619 1.494944 17 C 2.680133 3.253362 2.245982 2.643171 2.305770 18 C 3.746084 4.372847 2.790456 2.869098 2.290455 19 O 4.509722 5.316234 3.621188 3.956725 1.414278 20 H 3.508097 4.109534 3.741727 4.490782 2.189636 21 H 2.664308 2.877137 2.519628 2.677232 3.274753 22 O 5.320374 6.199453 4.920359 5.607884 1.189956 23 O 4.328863 4.805122 3.203789 2.868310 3.427744 16 17 18 19 20 16 C 0.000000 17 C 1.388078 0.000000 18 C 2.342794 1.491172 0.000000 19 O 2.347459 2.319546 1.393454 0.000000 20 H 1.059955 2.150455 3.280695 3.270679 0.000000 21 H 2.178901 1.058338 2.216472 3.273605 2.571694 22 O 2.431100 3.458461 3.411710 2.290420 2.763418 23 O 3.508174 2.440147 1.194868 2.273505 4.414918 21 22 23 21 H 0.000000 22 O 4.378258 0.000000 23 O 2.822039 4.487339 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 0.805386 0.897016 1.353824 2 1 0 1.124487 1.447210 2.216862 3 1 0 -0.221032 1.104365 1.132209 4 6 0 1.087934 -0.600637 1.496339 5 1 0 0.275170 -1.104706 1.995897 6 1 0 1.970906 -0.730590 2.114234 7 6 0 1.405169 1.448816 0.052974 8 1 0 1.308141 2.509371 -0.061792 9 6 0 2.357182 0.768409 -0.674104 10 1 0 2.939491 1.274590 -1.414865 11 6 0 2.348280 -0.618233 -0.639529 12 1 0 2.899799 -1.180957 -1.365779 13 6 0 1.439916 -1.254512 0.179961 14 1 0 1.318897 -2.317711 0.120902 15 6 0 -1.616168 1.021663 -0.153554 16 6 0 -0.408800 0.766301 -0.997302 17 6 0 -0.292405 -0.613244 -1.097644 18 6 0 -1.321024 -1.248580 -0.224783 19 8 0 -2.022678 -0.216710 0.395411 20 1 0 -0.256802 1.409924 -1.825644 21 1 0 0.080530 -1.137062 -1.938246 22 8 0 -2.216174 2.034473 0.020237 23 8 0 -1.545198 -2.402318 -0.009507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318745 0.8690963 0.6638893 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1893359307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.578021495 A.U. after 15 cycles Convg = 0.7179D-08 -V/T = 2.0018 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 0.021625351 -0.006695243 -0.014886242 2 1 -0.005687249 -0.003288002 0.000077450 3 1 -0.030485053 0.006370494 0.028464625 4 6 -0.003897559 0.001659804 0.004664125 5 1 0.001986881 0.001384753 0.000845929 6 1 -0.001338634 -0.000187511 0.002376639 7 6 -0.004826513 -0.002136516 0.000619420 8 1 0.001307816 -0.002324146 -0.001722562 9 6 -0.000620006 -0.000938740 0.003244551 10 1 0.000197031 -0.002115583 -0.001571300 11 6 -0.000800129 0.002184827 0.002848825 12 1 0.000390712 0.000040808 -0.001323609 13 6 0.011753838 -0.002461668 -0.005824126 14 1 0.000333631 0.001323958 0.000066783 15 6 0.008965820 0.001438533 -0.003269317 16 6 0.013611361 0.015814304 -0.012414934 17 6 -0.008920529 0.000717865 0.009708738 18 6 -0.003382644 0.004770125 -0.002457662 19 8 0.000146416 -0.009932458 -0.007618529 20 1 -0.000557670 -0.006134236 -0.003442289 21 1 0.001114265 0.003897218 -0.002367739 22 8 -0.002131531 0.003089907 0.004171178 23 8 0.001214396 -0.006478492 -0.000189955 ------------------------------------------------------------------- Cartesian Forces: Max 0.030485053 RMS 0.007674945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013929462 RMS 0.002408103 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.79D-02 DEPred=-1.83D-02 R= 9.76D-01 SS= 1.41D+00 RLast= 8.31D-01 DXNew= 2.0182D+00 2.4934D+00 Trust test= 9.76D-01 RLast= 8.31D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.00905 0.01088 0.01556 0.02016 Eigenvalues --- 0.02180 0.02503 0.02637 0.02772 0.03028 Eigenvalues --- 0.03336 0.03493 0.03753 0.04000 0.04103 Eigenvalues --- 0.04348 0.04575 0.05035 0.05381 0.05671 Eigenvalues --- 0.06362 0.06586 0.06996 0.07622 0.08329 Eigenvalues --- 0.08512 0.08844 0.09844 0.10253 0.11439 Eigenvalues --- 0.12718 0.13666 0.14946 0.15464 0.15764 Eigenvalues --- 0.18441 0.21412 0.24656 0.25095 0.25983 Eigenvalues --- 0.26784 0.28968 0.29511 0.32953 0.33337 Eigenvalues --- 0.33785 0.34351 0.35048 0.35075 0.35078 Eigenvalues --- 0.35229 0.35674 0.38321 0.38727 0.44381 Eigenvalues --- 0.48615 0.51353 0.55546 0.59320 1.06116 Eigenvalues --- 1.081421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.55929894D-03 EMin= 6.56679442D-03 Quartic linear search produced a step of 0.37062. Iteration 1 RMS(Cart)= 0.02759326 RMS(Int)= 0.01190190 Iteration 2 RMS(Cart)= 0.00686817 RMS(Int)= 0.00624491 Iteration 3 RMS(Cart)= 0.00024532 RMS(Int)= 0.00624010 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00624010 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00624010 Iteration 1 RMS(Cart)= 0.00117318 RMS(Int)= 0.00064378 Iteration 2 RMS(Cart)= 0.00043767 RMS(Int)= 0.00071495 Iteration 3 RMS(Cart)= 0.00016775 RMS(Int)= 0.00077369 Iteration 4 RMS(Cart)= 0.00006426 RMS(Int)= 0.00079960 Iteration 5 RMS(Cart)= 0.00002459 RMS(Int)= 0.00080995 Iteration 6 RMS(Cart)= 0.00000941 RMS(Int)= 0.00081397 Iteration 7 RMS(Cart)= 0.00000360 RMS(Int)= 0.00081552 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00081611 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00081634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02595 0.00597 0.00239 -0.00394 -0.00155 2.02441 R2 2.02266 -0.00587 0.02087 -0.03721 -0.00400 2.01867 R3 2.89264 0.00352 -0.00301 0.01127 0.00495 2.89759 R4 2.90086 0.00082 -0.02436 -0.00380 -0.02928 2.87158 R5 3.58871 0.00843 0.02461 0.08602 0.11516 3.70387 R6 4.09001 0.01393 0.09864 0.17264 0.27603 4.36604 R7 2.03900 0.00191 -0.00239 0.00192 -0.00047 2.03853 R8 2.05131 0.00108 -0.00018 0.00158 0.00140 2.05271 R9 2.85611 0.00474 -0.01840 0.01380 -0.00297 2.85314 R10 2.02418 0.00251 -0.00132 0.00090 -0.00042 2.02376 R11 2.60338 -0.00147 0.00630 0.00220 0.00821 2.61160 R12 4.16572 0.00151 0.00000 0.00000 0.00000 4.16572 R13 2.02124 0.00239 -0.00184 0.00137 -0.00047 2.02077 R14 2.62124 0.00345 -0.00346 0.00048 -0.00100 2.62024 R15 2.02498 0.00117 -0.00147 0.00082 -0.00065 2.02433 R16 2.60586 -0.00050 0.00134 0.00805 0.01123 2.61710 R17 2.02521 0.00136 -0.00132 0.00121 -0.00011 2.02509 R18 4.24429 -0.00867 0.00000 0.00000 0.00000 4.24429 R19 2.82504 0.00061 -0.02620 -0.00321 -0.03985 2.78519 R20 2.67260 -0.01121 0.01235 -0.01119 0.00381 2.67641 R21 2.24869 -0.00140 0.00326 -0.00613 -0.00287 2.24582 R22 2.62309 -0.00050 -0.00038 0.00927 0.00227 2.62535 R23 2.00302 0.00590 -0.00281 0.00452 0.00171 2.00473 R24 2.81791 -0.00544 0.01553 -0.00304 0.01572 2.83363 R25 1.99997 0.00417 -0.00335 0.00463 0.00128 2.00124 R26 2.63325 -0.00139 0.01525 -0.01269 0.01192 2.64516 R27 2.25797 -0.00627 0.00169 -0.00299 -0.00130 2.25667 A1 1.93124 -0.00152 -0.02678 -0.00136 -0.02606 1.90518 A2 1.95220 0.00028 -0.02448 -0.01616 -0.03666 1.91554 A3 1.96212 -0.00103 0.00315 -0.01772 -0.02300 1.93912 A4 1.96690 -0.00146 0.01105 -0.03857 -0.05130 1.91560 A5 1.70075 0.00409 0.05332 0.07488 0.14262 1.84338 A6 1.93743 -0.00003 -0.00244 0.00840 0.00609 1.94352 A7 2.56119 -0.00635 -0.10328 -0.08969 -0.19630 2.36489 A8 1.83035 -0.00427 -0.08309 -0.07167 -0.15106 1.67929 A9 1.94028 0.00022 0.00049 0.00390 0.00293 1.94321 A10 1.89681 -0.00010 -0.00779 -0.00306 -0.00861 1.88820 A11 1.96620 -0.00057 0.01060 -0.00614 0.00304 1.96925 A12 1.86842 -0.00025 -0.00263 0.00185 -0.00100 1.86742 A13 1.95688 0.00015 0.00299 -0.01263 -0.00940 1.94748 A14 1.82818 0.00058 -0.00493 0.01751 0.01328 1.84146 A15 1.99469 0.00032 0.00192 0.00660 0.00671 2.00139 A16 2.14089 0.00025 -0.00013 -0.00584 -0.00363 2.13726 A17 1.54173 0.00030 -0.00071 0.00985 0.00595 1.54768 A18 2.08869 -0.00036 -0.00229 0.00005 -0.00175 2.08694 A19 1.75276 0.00207 0.01208 -0.00985 -0.00097 1.75179 A20 1.73582 -0.00266 -0.00892 -0.00210 -0.00786 1.72796 A21 2.10365 -0.00130 -0.00166 -0.00430 -0.00470 2.09895 A22 2.06705 0.00071 0.00471 -0.00263 -0.00083 2.06622 A23 2.08730 0.00048 -0.00006 0.00431 0.00519 2.09249 A24 2.09991 -0.00057 0.00561 -0.00313 0.00242 2.10232 A25 2.07180 0.00011 -0.00424 0.00693 0.00221 2.07401 A26 2.09381 0.00043 0.00121 -0.00096 0.00026 2.09407 A27 2.06166 -0.00101 -0.00024 -0.00612 -0.00675 2.05491 A28 2.03857 -0.00031 0.00131 -0.00027 -0.00030 2.03827 A29 1.76430 0.00135 -0.00304 0.00602 0.00188 1.76617 A30 2.09370 0.00105 -0.00046 0.00473 0.00532 2.09902 A31 1.60909 0.00010 -0.00209 0.00233 0.00245 1.61154 A32 1.73636 -0.00079 0.00362 -0.00447 -0.00038 1.73598 A33 1.55728 -0.00060 -0.00593 -0.01338 -0.03950 1.51778 A34 1.80748 -0.00211 -0.02946 -0.02350 -0.03964 1.76784 A35 1.87722 -0.00148 0.01818 0.00174 0.01644 1.89365 A36 2.25887 0.00512 -0.04008 0.02718 -0.01548 2.24339 A37 2.14558 -0.00363 0.02189 -0.02906 -0.00119 2.14439 A38 0.94156 -0.00096 0.01048 0.00374 0.01470 0.95626 A39 1.79168 -0.00027 0.01410 -0.01680 -0.01389 1.77778 A40 2.29378 -0.00120 0.01318 0.02288 0.04438 2.33816 A41 1.92069 -0.00186 -0.00277 -0.02007 -0.03359 1.88710 A42 1.84746 0.00108 0.00963 0.01296 0.02321 1.87067 A43 1.63718 -0.00076 0.01254 0.00775 0.02322 1.66039 A44 1.85281 -0.00040 0.00283 -0.00077 0.01357 1.86638 A45 2.04111 0.00013 -0.00166 -0.00119 -0.01211 2.02900 A46 2.13527 0.00142 -0.01620 0.00045 -0.01431 2.12096 A47 1.88317 0.00089 -0.00840 -0.01007 -0.01849 1.86468 A48 1.64830 -0.00019 0.00550 -0.00010 0.00671 1.65501 A49 1.60951 -0.00071 0.00695 0.02057 0.02869 1.63820 A50 1.90000 -0.00037 -0.00588 -0.00483 -0.01620 1.88380 A51 2.18813 0.00041 -0.00490 -0.00434 -0.00869 2.17944 A52 2.09107 -0.00003 0.00962 0.00372 0.01685 2.10792 A53 1.86749 -0.00154 0.00525 0.00303 0.00690 1.87439 A54 2.27349 0.00268 -0.00526 0.00983 0.00421 2.27770 A55 2.14167 -0.00112 -0.00012 -0.01061 -0.01098 2.13069 A56 1.90807 0.00396 -0.02218 0.00751 -0.01559 1.89248 D1 2.84763 -0.00243 -0.02823 -0.12404 -0.12899 2.71864 D2 2.67449 0.00065 0.03362 -0.01226 0.01340 2.68789 D3 -1.23520 -0.00438 -0.07593 -0.17634 -0.22925 -1.46446 D4 -1.40833 -0.00131 -0.01408 -0.06456 -0.08687 -1.49520 D5 0.79847 -0.00276 -0.05095 -0.14056 -0.16603 0.63243 D6 0.62533 0.00031 0.01090 -0.02877 -0.02365 0.60169 D7 1.52089 0.00065 0.00552 0.06000 0.06732 1.58821 D8 -0.53116 0.00089 0.01333 0.05734 0.07212 -0.45904 D9 -2.54897 0.00057 0.01798 0.04130 0.05948 -2.48950 D10 -0.66814 0.00361 0.05467 0.10518 0.16257 -0.50557 D11 -2.72019 0.00386 0.06249 0.10252 0.16737 -2.55282 D12 1.54518 0.00353 0.06714 0.08647 0.15473 1.69990 D13 -2.55524 -0.00053 -0.01266 0.03058 0.01483 -2.54042 D14 1.67590 -0.00029 -0.00485 0.02791 0.01962 1.69552 D15 -0.34192 -0.00061 -0.00020 0.01187 0.00698 -0.33494 D16 -0.85679 -0.00071 -0.02653 -0.05156 -0.07839 -0.93518 D17 1.92071 -0.00018 -0.02846 -0.04893 -0.07462 1.84609 D18 -2.61417 -0.00313 -0.03956 -0.04558 -0.08045 -2.69462 D19 1.16816 -0.00065 -0.02975 -0.02010 -0.03969 1.12847 D20 -2.33753 -0.00013 -0.03168 -0.01747 -0.03591 -2.37344 D21 -0.58922 -0.00308 -0.04278 -0.01411 -0.04174 -0.63096 D22 -3.05835 -0.00025 0.00617 -0.02294 -0.01790 -3.07625 D23 -0.28085 0.00027 0.00424 -0.02031 -0.01412 -0.29497 D24 1.46746 -0.00267 -0.00686 -0.01695 -0.01996 1.44750 D25 1.63822 0.00190 0.08127 0.14996 0.21657 1.85479 D26 -2.48457 -0.00235 0.09725 0.11260 0.20163 -2.28294 D27 -0.52353 -0.00030 0.00214 0.03098 0.04562 -0.47792 D28 1.23111 0.00115 0.00472 0.05914 0.08485 1.31597 D29 -1.53231 0.00092 -0.01921 0.04268 0.04048 -1.49183 D30 0.80047 0.00047 -0.00827 -0.00736 -0.01154 0.78893 D31 -2.78189 0.00012 -0.00696 -0.00998 -0.01412 -2.79601 D32 -0.91985 -0.00013 -0.00402 -0.01180 -0.01357 -0.93342 D33 3.00492 0.00042 0.00297 -0.01737 -0.01279 2.99213 D34 -0.57745 0.00007 0.00427 -0.01999 -0.01536 -0.59281 D35 1.28459 -0.00018 0.00721 -0.02181 -0.01482 1.26978 D36 -1.25818 0.00053 -0.00152 -0.01122 -0.01097 -1.26915 D37 1.44264 0.00018 -0.00022 -0.01384 -0.01354 1.42909 D38 -2.97851 -0.00007 0.00273 -0.01566 -0.01300 -2.99150 D39 -2.85497 -0.00008 0.01116 0.00701 0.01716 -2.83781 D40 0.52675 0.00033 -0.00185 0.01868 0.01802 0.54477 D41 -0.09624 0.00061 0.00999 0.01098 0.02276 -0.07348 D42 -2.99770 0.00103 -0.00302 0.02265 0.02362 -2.97409 D43 1.78559 0.00124 0.01792 -0.00225 0.01588 1.80147 D44 -1.11588 0.00166 0.00490 0.00942 0.01674 -1.09914 D45 0.34379 -0.00055 0.01589 -0.01862 -0.01647 0.32732 D46 0.69289 0.00000 0.00971 0.00724 0.02500 0.71789 D47 -1.30208 0.00078 0.00267 0.01084 0.01350 -1.28857 D48 2.79622 -0.00075 0.01285 0.00366 0.01227 2.80849 D49 -1.65280 -0.00104 0.01352 -0.02669 -0.02437 -1.67717 D50 -1.30370 -0.00049 0.00734 -0.00083 0.01710 -1.28660 D51 2.98452 0.00029 0.00030 0.00277 0.00560 2.99012 D52 0.79963 -0.00124 0.01048 -0.00441 0.00437 0.80399 D53 2.48804 -0.00044 0.01488 -0.02294 -0.01968 2.46835 D54 2.83713 0.00011 0.00870 0.00292 0.02179 2.85892 D55 0.84217 0.00089 0.00166 0.00652 0.01029 0.85246 D56 -1.34272 -0.00064 0.01184 -0.00066 0.00906 -1.33367 D57 2.87535 0.00011 0.00657 0.00879 0.01412 2.88947 D58 -0.06537 0.00026 -0.00683 -0.00711 -0.01569 -0.08106 D59 -0.02842 0.00078 -0.00605 0.02156 0.01637 -0.01205 D60 -2.96914 0.00093 -0.01946 0.00566 -0.01344 -2.98258 D61 -0.60624 -0.00047 0.01562 -0.00004 0.01521 -0.59103 D62 2.99045 0.00027 0.01382 0.00407 0.01948 3.00993 D63 1.20557 0.00095 0.01092 0.00712 0.01756 1.22312 D64 2.73551 -0.00021 0.00166 -0.01562 -0.01471 2.72080 D65 0.04900 0.00053 -0.00015 -0.01150 -0.01044 0.03857 D66 -1.73588 0.00122 -0.00305 -0.00846 -0.01236 -1.74824 D67 0.91215 0.00045 -0.00165 0.00946 0.00869 0.92085 D68 -1.03317 0.00073 0.00430 0.01679 0.02736 -1.00581 D69 -3.12988 0.00085 -0.00645 0.01075 0.00600 -3.12388 D70 -1.16868 0.00126 -0.00039 0.01427 0.01475 -1.15393 D71 -3.11401 0.00155 0.00555 0.02160 0.03342 -3.08059 D72 1.07247 0.00167 -0.00520 0.01556 0.01206 1.08453 D73 3.00492 0.00028 -0.00001 0.00957 0.00882 3.01374 D74 1.05960 0.00056 0.00594 0.01690 0.02748 1.08708 D75 -1.03711 0.00069 -0.00481 0.01085 0.00613 -1.03098 D76 -1.81815 -0.00114 0.00002 -0.02854 -0.03499 -1.85313 D77 0.17341 -0.00098 0.01142 -0.02346 -0.01726 0.15615 D78 2.62633 0.00090 -0.01288 -0.02492 -0.03674 2.58960 D79 1.38244 -0.00120 -0.00099 -0.02452 -0.03093 1.35150 D80 -2.90919 -0.00104 0.01040 -0.01944 -0.01320 -2.92240 D81 -0.45627 0.00084 -0.01390 -0.02090 -0.03268 -0.48895 D82 -1.53702 -0.00248 -0.04471 -0.00746 -0.04633 -1.58336 D83 -0.18600 0.00066 -0.00852 0.03611 0.03168 -0.15432 D84 2.90130 0.00107 -0.01025 0.03465 0.02727 2.92857 D85 -0.79632 -0.00010 -0.01899 -0.01041 -0.02839 -0.82471 D86 0.97207 -0.00009 -0.01872 -0.01660 -0.03450 0.93758 D87 -2.65001 -0.00011 -0.01853 -0.02725 -0.04671 -2.69672 D88 0.17614 -0.00107 -0.00492 -0.00869 -0.01451 0.16163 D89 1.94453 -0.00106 -0.00465 -0.01489 -0.02062 1.92391 D90 -1.67755 -0.00107 -0.00447 -0.02554 -0.03283 -1.71038 D91 -1.86509 0.00073 -0.00744 0.00847 0.00644 -1.85865 D92 -0.09670 0.00074 -0.00717 0.00227 0.00034 -0.09636 D93 2.56440 0.00072 -0.00699 -0.00838 -0.01188 2.55252 D94 2.01142 -0.00058 0.01119 0.01087 0.02518 2.03661 D95 -2.50338 -0.00057 0.01146 0.00468 0.01908 -2.48430 D96 0.15773 -0.00059 0.01164 -0.00597 0.00686 0.16459 D97 1.91752 0.00083 -0.00656 0.00817 -0.00267 1.91484 D98 -1.18895 0.00011 -0.00091 -0.06538 -0.06855 -1.25749 D99 -0.01327 0.00002 0.00154 0.02008 0.01798 0.00471 D100 -3.11973 -0.00070 0.00719 -0.05347 -0.04790 3.11556 D101 -2.70552 -0.00011 0.00559 0.03244 0.03727 -2.66824 D102 0.47121 -0.00083 0.01124 -0.04110 -0.02860 0.44260 D103 0.12577 -0.00010 0.00271 -0.03456 -0.03225 0.09352 D104 -3.04768 0.00065 -0.00249 0.03261 0.02720 -3.02049 Item Value Threshold Converged? Maximum Force 0.013818 0.000450 NO RMS Force 0.002303 0.000300 NO Maximum Displacement 0.239373 0.001800 NO RMS Displacement 0.031201 0.001200 NO Predicted change in Energy=-8.309230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815234 -1.325168 0.090292 2 1 0 -2.660295 -1.842256 0.497862 3 1 0 -0.966688 -1.491162 0.717615 4 6 0 -2.115359 0.176422 0.011030 5 1 0 -1.805218 0.686650 0.909456 6 1 0 -3.191058 0.303285 -0.070903 7 6 0 -1.434475 -1.885917 -1.269740 8 1 0 -1.274624 -2.944692 -1.287908 9 6 0 -1.699805 -1.215851 -2.448947 10 1 0 -1.679121 -1.738049 -3.381889 11 6 0 -1.702557 0.170626 -2.433032 12 1 0 -1.672966 0.724198 -3.349666 13 6 0 -1.537179 0.824987 -1.223722 14 1 0 -1.414717 1.889286 -1.197833 15 6 0 0.978118 -1.457557 0.476338 16 6 0 0.625396 -1.179430 -0.927402 17 6 0 0.615570 0.201825 -1.076166 18 6 0 0.831518 0.813371 0.275816 19 8 0 0.970186 -0.235553 1.192255 20 1 0 1.065258 -1.812646 -1.656087 21 1 0 0.899742 0.718093 -1.956064 22 8 0 1.291716 -2.492152 0.969947 23 8 0 0.917516 1.958216 0.604448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071270 0.000000 3 H 1.068232 1.743520 0.000000 4 C 1.533340 2.146863 2.144655 0.000000 5 H 2.172221 2.701098 2.341539 1.078744 0.000000 6 H 2.137928 2.282225 2.964730 1.086248 1.740295 7 C 1.519572 2.151500 2.079479 2.521352 3.391821 8 H 2.194208 2.514841 2.495936 3.483594 4.277451 9 C 2.544210 3.162057 3.261958 2.857026 3.861282 10 H 3.499291 4.003252 4.168266 3.920128 4.930589 11 C 2.935517 3.682268 3.637255 2.478685 3.383644 12 H 4.006676 4.729162 4.685021 3.433665 4.261341 13 C 2.535176 3.367406 3.075516 1.509815 2.154398 14 H 3.486029 4.283836 3.911151 2.210464 2.457538 15 C 2.823008 3.658757 1.960003 3.529305 3.540081 16 C 2.648323 3.642318 2.310409 3.198550 3.572700 17 C 3.098570 4.169786 2.930426 2.939492 3.168274 18 C 3.407795 4.392540 2.956282 3.026532 2.714762 19 O 3.187499 4.030393 2.356548 3.329504 2.938247 20 H 3.403632 4.303501 3.141118 4.105118 4.590003 21 H 3.966558 5.025037 3.938646 3.640563 3.940685 22 O 3.433479 4.032817 2.483151 4.432715 4.438405 23 O 4.302661 5.220697 3.932079 3.567249 3.020462 6 7 8 9 10 6 H 0.000000 7 C 3.052113 0.000000 8 H 3.962723 1.070928 0.000000 9 C 3.191662 1.381998 2.125483 0.000000 10 H 4.173203 2.131406 2.450380 1.069345 0.000000 11 C 2.795154 2.377917 3.346587 1.386572 2.131647 12 H 3.637590 3.345993 4.227325 2.139114 2.462465 13 C 2.082421 2.713239 3.779357 2.385926 3.353652 14 H 2.634531 3.775939 4.836846 3.359827 4.242354 15 C 4.558735 3.008801 3.224745 3.973284 4.693134 16 C 4.182983 2.204402 2.618433 2.779025 3.412822 17 C 3.938434 2.932375 3.676715 3.042252 3.787489 18 C 4.069584 3.848327 4.583023 4.236705 5.117798 19 O 4.381993 3.816741 4.304627 4.620409 5.495372 20 H 5.010608 2.530474 2.625287 2.937748 3.242772 21 H 4.523333 3.563773 4.311647 3.277304 3.836163 22 O 5.384524 3.579921 3.448014 4.718789 5.322877 23 O 4.480544 4.880758 5.694295 5.123309 6.024598 11 12 13 14 15 11 C 0.000000 12 H 1.071231 0.000000 13 C 1.384908 2.132659 0.000000 14 H 2.135968 2.460591 1.071634 0.000000 15 C 4.278018 5.140682 3.798280 4.441831 0.000000 16 C 3.083657 3.843647 2.963482 3.694889 1.473857 17 C 2.686220 3.267886 2.245982 2.642800 2.301142 18 C 3.764641 4.407325 2.803476 2.893926 2.284472 19 O 4.522305 5.341949 3.639858 3.989388 1.416296 20 H 3.492537 4.098982 3.730513 4.479349 2.163543 21 H 2.701700 2.925917 2.546828 2.702466 3.264380 22 O 5.257026 6.147626 4.880394 5.587579 1.188436 23 O 4.391646 4.885532 3.263732 2.948267 3.418712 16 17 18 19 20 16 C 0.000000 17 C 1.389277 0.000000 18 C 2.336980 1.499492 0.000000 19 O 2.345790 2.337259 1.399760 0.000000 20 H 1.060860 2.143973 3.268463 3.257194 0.000000 21 H 2.175777 1.059013 2.234954 3.290336 2.553825 22 O 2.401490 3.449820 3.408824 2.290206 2.721960 23 O 3.503815 2.449601 1.194180 2.271764 4.399005 21 22 23 21 H 0.000000 22 O 4.361291 0.000000 23 O 2.845073 4.481003 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 0.832469 0.874790 1.345580 2 1 0 1.231088 1.386139 2.198367 3 1 0 -0.215297 1.071304 1.277111 4 6 0 1.068644 -0.633485 1.488613 5 1 0 0.237829 -1.116112 1.979029 6 1 0 1.939872 -0.781824 2.120192 7 6 0 1.434038 1.409307 0.056585 8 1 0 1.354780 2.470063 -0.067518 9 6 0 2.376663 0.706204 -0.669376 10 1 0 2.977204 1.205972 -1.399501 11 6 0 2.327634 -0.679305 -0.646036 12 1 0 2.879141 -1.254256 -1.362141 13 6 0 1.402962 -1.301110 0.176344 14 1 0 1.261301 -2.362069 0.124417 15 6 0 -1.547349 1.067227 -0.160677 16 6 0 -0.381737 0.748863 -1.004625 17 6 0 -0.319129 -0.635536 -1.102660 18 6 0 -1.373093 -1.210176 -0.204091 19 8 0 -2.038474 -0.137046 0.400051 20 1 0 -0.229886 1.372159 -1.849531 21 1 0 0.015231 -1.167686 -1.955026 22 8 0 -2.074492 2.118987 0.007548 23 8 0 -1.684268 -2.344986 -0.000516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297717 0.8729272 0.6656471 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.3920551138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.586533680 A.U. after 14 cycles Convg = 0.7176D-08 -V/T = 2.0018 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 0.008114622 0.003179147 -0.003206150 2 1 -0.006557233 -0.005032439 0.001311306 3 1 -0.019065824 -0.003126757 0.013406703 4 6 -0.006153538 0.004252049 0.002600260 5 1 0.001458051 0.000584442 0.001606890 6 1 -0.000201059 0.001781703 0.000943370 7 6 0.008717696 -0.000777880 0.001953089 8 1 0.000691614 -0.002512288 -0.001709883 9 6 0.000843560 0.000792252 0.006420044 10 1 0.000077594 -0.001744160 -0.001653783 11 6 -0.003604747 0.003784123 0.005138912 12 1 0.001262970 0.000001756 -0.001528356 13 6 0.012681348 -0.005659526 -0.009831332 14 1 0.000274558 0.001329616 -0.000802605 15 6 0.011762244 -0.000183928 0.003404856 16 6 0.009359837 0.015618003 -0.018172343 17 6 -0.015251413 -0.000748809 0.015926824 18 6 0.007063950 0.005748401 -0.003150227 19 8 -0.005769900 -0.009362344 -0.015079441 20 1 -0.002557031 -0.006806325 -0.003765920 21 1 0.000527468 0.005459386 -0.001072549 22 8 -0.000522864 -0.001032440 0.008541080 23 8 -0.003151903 -0.005543984 -0.001280742 ------------------------------------------------------------------- Cartesian Forces: Max 0.019065824 RMS 0.006835463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011688029 RMS 0.002623425 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.51D-03 DEPred=-8.31D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 7.42D-01 DXNew= 3.3941D+00 2.2262D+00 Trust test= 1.02D+00 RLast= 7.42D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.00978 0.01376 0.01607 0.01904 Eigenvalues --- 0.02071 0.02493 0.02723 0.02881 0.03057 Eigenvalues --- 0.03387 0.03553 0.03921 0.03970 0.04104 Eigenvalues --- 0.04318 0.04502 0.05059 0.05319 0.05699 Eigenvalues --- 0.05861 0.06605 0.07124 0.07562 0.08030 Eigenvalues --- 0.08488 0.09062 0.09909 0.10242 0.11337 Eigenvalues --- 0.12682 0.13461 0.14705 0.15432 0.15809 Eigenvalues --- 0.18348 0.21819 0.24812 0.25096 0.26158 Eigenvalues --- 0.27260 0.28872 0.29488 0.32985 0.33406 Eigenvalues --- 0.33742 0.34339 0.35049 0.35075 0.35079 Eigenvalues --- 0.35217 0.35679 0.38349 0.38783 0.44273 Eigenvalues --- 0.48613 0.50565 0.53371 0.57546 1.06053 Eigenvalues --- 1.078261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.04544611D-03 EMin= 8.07198077D-03 Quartic linear search produced a step of 0.41136. Iteration 1 RMS(Cart)= 0.02931308 RMS(Int)= 0.00526565 Iteration 2 RMS(Cart)= 0.00398970 RMS(Int)= 0.00292729 Iteration 3 RMS(Cart)= 0.00002393 RMS(Int)= 0.00292718 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00292718 Iteration 1 RMS(Cart)= 0.00064299 RMS(Int)= 0.00035394 Iteration 2 RMS(Cart)= 0.00024241 RMS(Int)= 0.00039321 Iteration 3 RMS(Cart)= 0.00009249 RMS(Int)= 0.00042555 Iteration 4 RMS(Cart)= 0.00003525 RMS(Int)= 0.00043974 Iteration 5 RMS(Cart)= 0.00001342 RMS(Int)= 0.00044539 Iteration 6 RMS(Cart)= 0.00000511 RMS(Int)= 0.00044757 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00044840 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00044872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02441 0.00810 -0.00064 0.01378 0.01314 2.03755 R2 2.01867 -0.00154 -0.00164 -0.00899 -0.00429 2.01438 R3 2.89759 0.00571 0.00204 0.02228 0.02230 2.91990 R4 2.87158 0.00190 -0.01205 0.00041 -0.01130 2.86028 R5 3.70387 0.00734 0.04737 0.10640 0.15717 3.86104 R6 4.36604 0.01142 0.11355 0.16073 0.27322 4.63926 R7 2.03853 0.00203 -0.00019 0.00315 0.00296 2.04149 R8 2.05271 0.00034 0.00058 -0.00037 0.00021 2.05292 R9 2.85314 0.00446 -0.00122 0.00608 0.00703 2.86017 R10 2.02376 0.00262 -0.00017 0.00408 0.00390 2.02766 R11 2.61160 -0.00247 0.00338 0.00104 0.00401 2.61561 R12 4.16572 -0.00473 0.00000 0.00000 0.00000 4.16572 R13 2.02077 0.00230 -0.00019 0.00341 0.00322 2.02399 R14 2.62024 0.00219 -0.00041 0.00163 0.00222 2.62246 R15 2.02433 0.00134 -0.00027 0.00241 0.00214 2.02647 R16 2.61710 -0.00474 0.00462 -0.00303 0.00278 2.61988 R17 2.02509 0.00133 -0.00005 0.00206 0.00201 2.02711 R18 4.24429 -0.00861 0.00000 0.00000 0.00000 4.24429 R19 2.78519 0.00567 -0.01639 0.02438 0.00400 2.78919 R20 2.67641 -0.01169 0.00157 -0.01698 -0.01450 2.66191 R21 2.24582 0.00431 -0.00118 0.00508 0.00389 2.24971 R22 2.62535 0.00069 0.00093 0.00091 -0.00088 2.62448 R23 2.00473 0.00559 0.00070 0.00845 0.00915 2.01389 R24 2.83363 -0.00845 0.00647 -0.00480 0.00354 2.83717 R25 2.00124 0.00369 0.00052 0.00564 0.00617 2.00741 R26 2.64516 -0.00147 0.00490 0.00333 0.01261 2.65777 R27 2.25667 -0.00589 -0.00053 -0.00415 -0.00469 2.25199 A1 1.90518 -0.00027 -0.01072 -0.00870 -0.01826 1.88692 A2 1.91554 0.00056 -0.01508 -0.00664 -0.01925 1.89629 A3 1.93912 0.00011 -0.00946 -0.01219 -0.02639 1.91273 A4 1.91560 -0.00027 -0.02110 0.00311 -0.03056 1.88504 A5 1.84338 0.00017 0.05867 0.01492 0.08118 1.92455 A6 1.94352 -0.00033 0.00251 0.01003 0.01317 1.95669 A7 2.36489 -0.00326 -0.08075 -0.06346 -0.14680 2.21809 A8 1.67929 -0.00296 -0.06214 -0.04360 -0.10451 1.57478 A9 1.94321 -0.00046 0.00120 -0.00341 -0.00272 1.94049 A10 1.88820 0.00190 -0.00354 0.01738 0.01531 1.90351 A11 1.96925 -0.00142 0.00125 -0.00804 -0.00854 1.96071 A12 1.86742 -0.00046 -0.00041 0.00047 -0.00020 1.86722 A13 1.94748 0.00095 -0.00387 -0.00389 -0.00745 1.94003 A14 1.84146 -0.00041 0.00546 -0.00097 0.00527 1.84673 A15 2.00139 0.00097 0.00276 0.01415 0.01615 2.01755 A16 2.13726 -0.00157 -0.00149 -0.01676 -0.01719 2.12008 A17 1.54768 0.00308 0.00245 0.02771 0.02818 1.57586 A18 2.08694 0.00039 -0.00072 -0.00176 -0.00229 2.08465 A19 1.75179 0.00084 -0.00040 0.00069 -0.00162 1.75018 A20 1.72796 -0.00315 -0.00323 -0.01498 -0.01629 1.71168 A21 2.09895 -0.00195 -0.00194 -0.00730 -0.00843 2.09052 A22 2.06622 0.00252 -0.00034 0.00922 0.00709 2.07331 A23 2.09249 -0.00065 0.00213 -0.00085 0.00200 2.09449 A24 2.10232 -0.00059 0.00099 -0.00348 -0.00262 2.09971 A25 2.07401 -0.00049 0.00091 -0.00023 0.00069 2.07471 A26 2.09407 0.00090 0.00011 0.00160 0.00168 2.09576 A27 2.05491 0.00003 -0.00278 -0.00092 -0.00360 2.05131 A28 2.03827 -0.00097 -0.00013 -0.00043 -0.00143 2.03683 A29 1.76617 0.00203 0.00077 0.00395 0.00411 1.77028 A30 2.09902 0.00063 0.00219 0.00004 0.00265 2.10168 A31 1.61154 -0.00089 0.00101 0.00376 0.00581 1.61735 A32 1.73598 -0.00035 -0.00016 -0.00470 -0.00445 1.73153 A33 1.51778 -0.00249 -0.01625 -0.04147 -0.06541 1.45237 A34 1.76784 -0.00073 -0.01630 -0.03160 -0.04150 1.72634 A35 1.89365 -0.00643 0.00676 -0.00479 0.00024 1.89389 A36 2.24339 0.00827 -0.00637 0.00904 0.00194 2.24533 A37 2.14439 -0.00176 -0.00049 -0.00132 -0.00049 2.14390 A38 0.95626 -0.00078 0.00605 -0.01724 -0.01142 0.94484 A39 1.77778 -0.00144 -0.00571 -0.02206 -0.03263 1.74515 A40 2.33816 -0.00097 0.01826 -0.00295 0.01870 2.35686 A41 1.88710 -0.00227 -0.01382 -0.03073 -0.05044 1.83666 A42 1.87067 0.00013 0.00955 0.00425 0.01337 1.88404 A43 1.66039 -0.00096 0.00955 -0.00792 0.00333 1.66372 A44 1.86638 0.00063 0.00558 -0.00586 0.00444 1.87082 A45 2.02900 -0.00048 -0.00498 0.01267 0.00399 2.03299 A46 2.12096 0.00210 -0.00589 0.01862 0.01376 2.13472 A47 1.86468 0.00183 -0.00761 0.00568 -0.00217 1.86250 A48 1.65501 0.00052 0.00276 0.01703 0.01948 1.67449 A49 1.63820 -0.00221 0.01180 -0.01630 -0.00310 1.63510 A50 1.88380 0.00043 -0.00666 0.00381 -0.00478 1.87901 A51 2.17944 0.00066 -0.00358 0.00612 0.00232 2.18176 A52 2.10792 -0.00111 0.00693 -0.01241 -0.00397 2.10395 A53 1.87439 -0.00292 0.00284 -0.00279 -0.00154 1.87286 A54 2.27770 0.00143 0.00173 0.00457 0.00444 2.28214 A55 2.13069 0.00156 -0.00452 0.00164 -0.00481 2.12588 A56 1.89248 0.00831 -0.00641 0.00561 -0.00092 1.89156 D1 2.71864 -0.00257 -0.05306 -0.01373 -0.05554 2.66310 D2 2.68789 -0.00064 0.00551 0.00040 0.00542 2.69331 D3 -1.46446 -0.00222 -0.09431 -0.02536 -0.10675 -1.57120 D4 -1.49520 -0.00029 -0.03573 -0.01123 -0.04579 -1.54099 D5 0.63243 -0.00265 -0.06830 -0.00317 -0.06012 0.57232 D6 0.60169 -0.00072 -0.00973 0.01096 0.00084 0.60253 D7 1.58821 0.00061 0.02769 0.04706 0.07642 1.66463 D8 -0.45904 0.00027 0.02967 0.03784 0.06885 -0.39019 D9 -2.48950 0.00039 0.02447 0.03266 0.05764 -2.43185 D10 -0.50557 0.00076 0.06688 0.05996 0.12737 -0.37820 D11 -2.55282 0.00042 0.06885 0.05074 0.11980 -2.43302 D12 1.69990 0.00054 0.06365 0.04556 0.10860 1.80850 D13 -2.54042 0.00092 0.00610 0.03372 0.03845 -2.50197 D14 1.69552 0.00058 0.00807 0.02450 0.03087 1.72639 D15 -0.33494 0.00070 0.00287 0.01932 0.01967 -0.31526 D16 -0.93518 0.00042 -0.03225 -0.01905 -0.05055 -0.98573 D17 1.84609 -0.00008 -0.03069 -0.03207 -0.06038 1.78571 D18 -2.69462 -0.00199 -0.03309 -0.03355 -0.06353 -2.75815 D19 1.12847 0.00026 -0.01633 -0.02705 -0.03909 1.08938 D20 -2.37344 -0.00024 -0.01477 -0.04007 -0.04893 -2.42237 D21 -0.63096 -0.00216 -0.01717 -0.04156 -0.05208 -0.68304 D22 -3.07625 -0.00014 -0.00736 -0.00893 -0.01658 -3.09283 D23 -0.29497 -0.00064 -0.00581 -0.02196 -0.02642 -0.32140 D24 1.44750 -0.00255 -0.00821 -0.02344 -0.02957 1.41793 D25 1.85479 -0.00326 0.08909 0.01914 0.09911 1.95390 D26 -2.28294 -0.00562 0.08294 0.00726 0.08787 -2.19507 D27 -0.47792 -0.00064 0.01876 -0.01248 0.01066 -0.46725 D28 1.31597 0.00044 0.03491 0.00669 0.04931 1.36528 D29 -1.49183 0.00111 0.01665 0.02627 0.05044 -1.44139 D30 0.78893 0.00106 -0.00475 -0.00458 -0.00706 0.78187 D31 -2.79601 0.00052 -0.00581 -0.00756 -0.01176 -2.80777 D32 -0.93342 0.00095 -0.00558 -0.01092 -0.01511 -0.94853 D33 2.99213 0.00008 -0.00526 -0.01877 -0.02330 2.96883 D34 -0.59281 -0.00046 -0.00632 -0.02174 -0.02799 -0.62081 D35 1.26978 -0.00003 -0.00609 -0.02510 -0.03134 1.23843 D36 -1.26915 -0.00022 -0.00451 -0.02071 -0.02426 -1.29341 D37 1.42909 -0.00077 -0.00557 -0.02368 -0.02896 1.40014 D38 -2.99150 -0.00034 -0.00535 -0.02704 -0.03231 -3.02381 D39 -2.83781 0.00083 0.00706 0.01887 0.02517 -2.81264 D40 0.54477 0.00128 0.00741 0.01396 0.02181 0.56658 D41 -0.07348 0.00040 0.00936 0.00815 0.01843 -0.05505 D42 -2.97409 0.00084 0.00972 0.00323 0.01506 -2.95902 D43 1.80147 -0.00049 0.00653 -0.00128 0.00535 1.80681 D44 -1.09914 -0.00005 0.00689 -0.00620 0.00198 -1.09715 D45 0.32732 0.00002 -0.00677 0.00801 -0.00452 0.32280 D46 0.71789 0.00181 0.01029 0.02360 0.03672 0.75461 D47 -1.28857 0.00213 0.00556 0.04342 0.04974 -1.23883 D48 2.80849 0.00021 0.00505 0.02510 0.02847 2.83696 D49 -1.67717 -0.00161 -0.01003 -0.01172 -0.02643 -1.70360 D50 -1.28660 0.00018 0.00703 0.00386 0.01481 -1.27179 D51 2.99012 0.00050 0.00230 0.02369 0.02783 3.01795 D52 0.80399 -0.00142 0.00180 0.00536 0.00656 0.81055 D53 2.46835 -0.00127 -0.00810 -0.00531 -0.01849 2.44987 D54 2.85892 0.00052 0.00896 0.01028 0.02275 2.88168 D55 0.85246 0.00084 0.00423 0.03010 0.03577 0.88823 D56 -1.33367 -0.00108 0.00373 0.01178 0.01450 -1.31916 D57 2.88947 -0.00103 0.00581 -0.01297 -0.00800 2.88147 D58 -0.08106 0.00014 -0.00645 0.00092 -0.00658 -0.08764 D59 -0.01205 -0.00040 0.00673 -0.01694 -0.00990 -0.02194 D60 -2.98258 0.00077 -0.00553 -0.00305 -0.00848 -2.99106 D61 -0.59103 -0.00197 0.00626 -0.01175 -0.00580 -0.59683 D62 3.00993 -0.00098 0.00801 -0.00852 0.00024 3.01016 D63 1.22312 -0.00014 0.00722 -0.00531 0.00146 1.22458 D64 2.72080 -0.00066 -0.00605 0.00259 -0.00395 2.71685 D65 0.03857 0.00033 -0.00429 0.00581 0.00208 0.04065 D66 -1.74824 0.00117 -0.00508 0.00902 0.00331 -1.74493 D67 0.92085 0.00170 0.00358 0.03545 0.03995 0.96080 D68 -1.00581 0.00069 0.01125 0.02421 0.03857 -0.96725 D69 -3.12388 0.00205 0.00247 0.03683 0.04043 -3.08344 D70 -1.15393 0.00158 0.00607 0.03485 0.04155 -1.11238 D71 -3.08059 0.00056 0.01375 0.02362 0.04016 -3.04043 D72 1.08453 0.00193 0.00496 0.03624 0.04202 1.12656 D73 3.01374 0.00118 0.00363 0.03468 0.03823 3.05197 D74 1.08708 0.00016 0.01131 0.02344 0.03684 1.12392 D75 -1.03098 0.00153 0.00252 0.03606 0.03871 -0.99227 D76 -1.85313 -0.00042 -0.01439 0.02168 0.00534 -1.84779 D77 0.15615 -0.00107 -0.00710 0.00861 -0.00131 0.15485 D78 2.58960 0.00234 -0.01511 0.04375 0.02943 2.61903 D79 1.35150 -0.00166 -0.01272 -0.03053 -0.04512 1.30638 D80 -2.92240 -0.00231 -0.00543 -0.04360 -0.05176 -2.97416 D81 -0.48895 0.00110 -0.01345 -0.00845 -0.02102 -0.50997 D82 -1.58336 -0.00157 -0.01906 -0.05272 -0.06671 -1.65007 D83 -0.15432 -0.00057 0.01303 -0.03710 -0.02236 -0.17668 D84 2.92857 0.00104 0.01122 0.01197 0.02465 2.95322 D85 -0.82471 -0.00104 -0.01168 -0.01491 -0.02473 -0.84944 D86 0.93758 0.00041 -0.01419 0.00769 -0.00566 0.93192 D87 -2.69672 0.00004 -0.01921 -0.00116 -0.02004 -2.71676 D88 0.16163 -0.00218 -0.00597 -0.03789 -0.04468 0.11696 D89 1.92391 -0.00073 -0.00848 -0.01528 -0.02560 1.89832 D90 -1.71038 -0.00110 -0.01351 -0.02413 -0.03999 -1.75037 D91 -1.85865 0.00007 0.00265 -0.00161 0.00493 -1.85371 D92 -0.09636 0.00152 0.00014 0.02100 0.02401 -0.07236 D93 2.55252 0.00115 -0.00489 0.01214 0.00962 2.56215 D94 2.03661 -0.00223 0.01036 -0.03527 -0.02285 2.01375 D95 -2.48430 -0.00078 0.00785 -0.01267 -0.00378 -2.48808 D96 0.16459 -0.00115 0.00282 -0.02152 -0.01816 0.14643 D97 1.91484 0.00054 -0.00110 -0.02994 -0.03389 1.88096 D98 -1.25749 0.00305 -0.02820 0.09995 0.07060 -1.18689 D99 0.00471 -0.00170 0.00740 -0.04315 -0.03782 -0.03311 D100 3.11556 0.00081 -0.01970 0.08674 0.06667 -3.10096 D101 -2.66824 -0.00191 0.01533 -0.04070 -0.02633 -2.69458 D102 0.44260 0.00059 -0.01177 0.08919 0.07816 0.52076 D103 0.09352 0.00199 -0.01327 0.04956 0.03669 0.13021 D104 -3.02049 -0.00026 0.01119 -0.06707 -0.05661 -3.07710 Item Value Threshold Converged? Maximum Force 0.012086 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.166554 0.001800 NO RMS Displacement 0.031291 0.001200 NO Predicted change in Energy=-5.562840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808944 -1.320568 0.095729 2 1 0 -2.687768 -1.828058 0.459998 3 1 0 -1.026511 -1.461789 0.805752 4 6 0 -2.110973 0.192480 0.012476 5 1 0 -1.776535 0.706792 0.901692 6 1 0 -3.185768 0.336712 -0.052228 7 6 0 -1.409788 -1.896498 -1.245891 8 1 0 -1.232398 -2.954606 -1.261888 9 6 0 -1.693164 -1.236198 -2.428893 10 1 0 -1.683195 -1.775107 -3.354431 11 6 0 -1.703334 0.151502 -2.433918 12 1 0 -1.680953 0.689431 -3.361330 13 6 0 -1.534000 0.826528 -1.234869 14 1 0 -1.417130 1.892784 -1.223693 15 6 0 0.983438 -1.470317 0.438888 16 6 0 0.647627 -1.156999 -0.963812 17 6 0 0.624930 0.226657 -1.081206 18 6 0 0.849532 0.803542 0.286585 19 8 0 0.955202 -0.274791 1.183294 20 1 0 1.081228 -1.784761 -1.707874 21 1 0 0.908503 0.769310 -1.949275 22 8 0 1.254413 -2.524621 0.920861 23 8 0 0.871313 1.935105 0.659732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078225 0.000000 3 H 1.065963 1.735936 0.000000 4 C 1.545142 2.148381 2.131184 0.000000 5 H 2.181929 2.729635 2.296625 1.080310 0.000000 6 H 2.159656 2.279607 2.938218 1.086359 1.741511 7 C 1.513594 2.132598 2.131926 2.537514 3.394663 8 H 2.201275 2.520339 2.558520 3.507142 4.287540 9 C 2.528683 3.112110 3.310324 2.859365 3.856807 10 H 3.482244 3.944850 4.223331 3.923067 4.927790 11 C 2.928695 3.641774 3.681882 2.480462 3.382306 12 H 4.000967 4.685507 4.735041 3.437215 4.264128 13 C 2.540887 3.354189 3.107744 1.513534 2.153614 14 H 3.495715 4.277149 3.940100 2.213722 2.460286 15 C 2.817371 3.688655 2.043174 3.538658 3.545623 16 C 2.680322 3.688146 2.454993 3.222437 3.581952 17 C 3.114936 4.191794 3.023032 2.946604 3.151102 18 C 3.408191 4.412242 2.986771 3.035312 2.698878 19 O 3.149119 4.025795 2.340660 3.315205 2.916366 20 H 3.438249 4.348204 3.296239 4.130282 4.602660 21 H 3.991760 5.048176 4.038843 3.646702 3.916803 22 O 3.393339 4.029689 2.519024 4.419686 4.430468 23 O 4.254560 5.183469 3.893835 3.514216 2.928890 6 7 8 9 10 6 H 0.000000 7 C 3.092922 0.000000 8 H 4.013939 1.072994 0.000000 9 C 3.217211 1.384121 2.127706 0.000000 10 H 4.197863 2.129655 2.444008 1.071048 0.000000 11 C 2.811469 2.385766 3.353109 1.387746 2.135315 12 H 3.652264 3.351961 4.229405 2.139541 2.464548 13 C 2.089713 2.725880 3.793240 2.388695 3.359063 14 H 2.630926 3.789354 4.851059 3.364406 4.250207 15 C 4.570430 2.957641 3.163176 3.929781 4.646837 16 C 4.213915 2.204402 2.618155 2.762615 3.395564 17 C 3.948712 2.945333 3.688191 3.054467 3.808156 18 C 4.076318 3.839691 4.566824 4.242601 5.130413 19 O 4.364411 3.758198 4.236262 4.581053 5.459216 20 H 5.044707 2.535957 2.630648 2.918569 3.217651 21 H 4.533099 3.602187 4.350116 3.319754 3.894280 22 O 5.371158 3.491035 3.336692 4.644255 5.241130 23 O 4.418332 4.849330 5.659285 5.115986 6.033630 11 12 13 14 15 11 C 0.000000 12 H 1.072363 0.000000 13 C 1.386381 2.135937 0.000000 14 H 2.139771 2.467215 1.072700 0.000000 15 C 4.254650 5.119096 3.796637 4.453914 0.000000 16 C 3.066008 3.818335 2.960970 3.692144 1.475975 17 C 2.693750 3.275702 2.245982 2.639372 2.306282 18 C 3.787270 4.441133 2.827821 2.933452 2.282885 19 O 4.509297 5.341596 3.640954 4.014962 1.408624 20 H 3.468434 4.060195 3.725853 4.472198 2.171871 21 H 2.727316 2.950519 2.545480 2.682765 3.274885 22 O 5.211952 6.106035 4.863396 5.590145 1.190497 23 O 4.402353 4.922876 3.256376 2.964127 3.414417 16 17 18 19 20 16 C 0.000000 17 C 1.388813 0.000000 18 C 2.334090 1.501364 0.000000 19 O 2.341571 2.342753 1.406434 0.000000 20 H 1.065703 2.155626 3.275799 3.264160 0.000000 21 H 2.179417 1.062276 2.236900 3.302320 2.571261 22 O 2.406361 3.460355 3.412170 2.284761 2.736354 23 O 3.499576 2.451604 1.191699 2.272619 4.414411 21 22 23 21 H 0.000000 22 O 4.382616 0.000000 23 O 2.857863 4.483761 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 0.818687 0.837651 1.363354 2 1 0 1.269229 1.321694 2.214989 3 1 0 -0.232682 1.008991 1.402616 4 6 0 1.059045 -0.684535 1.475795 5 1 0 0.214999 -1.180284 1.932840 6 1 0 1.917084 -0.861767 2.118082 7 6 0 1.396452 1.412979 0.088147 8 1 0 1.302078 2.475771 -0.025353 9 6 0 2.356998 0.733535 -0.640891 10 1 0 2.962286 1.263939 -1.347604 11 6 0 2.327717 -0.653826 -0.655453 12 1 0 2.893476 -1.199365 -1.385019 13 6 0 1.405105 -1.312339 0.142795 14 1 0 1.277722 -2.374428 0.062640 15 6 0 -1.530043 1.074862 -0.174431 16 6 0 -0.377624 0.738615 -1.033135 17 6 0 -0.324713 -0.646119 -1.125399 18 6 0 -1.395555 -1.203314 -0.232692 19 8 0 -2.023563 -0.114055 0.397528 20 1 0 -0.210254 1.372301 -1.873463 21 1 0 0.003228 -1.187940 -1.978227 22 8 0 -2.017309 2.141272 0.032022 23 8 0 -1.685826 -2.330212 0.024195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221530 0.8819064 0.6713478 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6656848492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.592749610 A.U. after 13 cycles Convg = 0.6712D-08 -V/T = 2.0020 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 -0.006435281 0.007443228 0.003081705 2 1 -0.002992839 -0.002941415 0.000428511 3 1 -0.008885964 -0.007656510 0.007383758 4 6 -0.002334785 0.003382910 -0.000436059 5 1 0.000890830 -0.000434821 0.000685127 6 1 0.000443196 0.000571908 0.000388422 7 6 0.014550317 0.003339216 0.001984085 8 1 -0.000101656 -0.000765316 -0.000432356 9 6 0.001173958 0.001501278 0.004271716 10 1 0.000425640 -0.000403779 -0.001039968 11 6 -0.004076926 0.001959559 0.004721288 12 1 0.001016620 -0.000412302 -0.000745988 13 6 0.012060065 -0.006254376 -0.008178887 14 1 0.000272347 0.000473227 -0.001069574 15 6 0.005916744 -0.005653112 0.003172168 16 6 0.008498086 0.007989795 -0.014062523 17 6 -0.010865611 0.001534635 0.013636331 18 6 -0.009739635 0.000709300 -0.000750419 19 8 0.000463684 -0.003772886 -0.017084091 20 1 -0.004280122 -0.003708846 -0.001294344 21 1 -0.000078316 0.003665232 0.000698130 22 8 0.000729958 0.001207745 0.006029034 23 8 0.003349689 -0.001774669 -0.001386065 ------------------------------------------------------------------- Cartesian Forces: Max 0.017084091 RMS 0.005523954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009184208 RMS 0.002245358 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.22D-03 DEPred=-5.56D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.90D-01 DXNew= 3.7440D+00 1.7705D+00 Trust test= 1.12D+00 RLast= 5.90D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.01077 0.01383 0.01831 0.02032 Eigenvalues --- 0.02453 0.02516 0.02714 0.02956 0.03266 Eigenvalues --- 0.03391 0.03567 0.03830 0.04017 0.04185 Eigenvalues --- 0.04306 0.04463 0.04970 0.05202 0.05465 Eigenvalues --- 0.05788 0.06508 0.07215 0.07434 0.07541 Eigenvalues --- 0.08464 0.09272 0.09814 0.10245 0.11052 Eigenvalues --- 0.12435 0.13305 0.14453 0.15469 0.15793 Eigenvalues --- 0.18016 0.22196 0.23715 0.25023 0.25751 Eigenvalues --- 0.26980 0.28956 0.29615 0.33002 0.33437 Eigenvalues --- 0.34059 0.34340 0.35056 0.35078 0.35080 Eigenvalues --- 0.35214 0.35708 0.38510 0.39080 0.44082 Eigenvalues --- 0.46550 0.48729 0.51563 0.56570 1.06046 Eigenvalues --- 1.071671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.46480892D-03 EMin= 6.28852855D-03 Quartic linear search produced a step of 0.72001. Iteration 1 RMS(Cart)= 0.04411143 RMS(Int)= 0.01084675 Iteration 2 RMS(Cart)= 0.00948961 RMS(Int)= 0.00184534 Iteration 3 RMS(Cart)= 0.00007405 RMS(Int)= 0.00184454 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00184454 Iteration 1 RMS(Cart)= 0.00037140 RMS(Int)= 0.00019245 Iteration 2 RMS(Cart)= 0.00012868 RMS(Int)= 0.00021322 Iteration 3 RMS(Cart)= 0.00004880 RMS(Int)= 0.00023005 Iteration 4 RMS(Cart)= 0.00001860 RMS(Int)= 0.00023741 Iteration 5 RMS(Cart)= 0.00000708 RMS(Int)= 0.00024033 Iteration 6 RMS(Cart)= 0.00000269 RMS(Int)= 0.00024146 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00024189 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03755 0.00397 0.00946 0.01050 0.01996 2.05751 R2 2.01438 0.00123 -0.00309 0.00094 0.00371 2.01809 R3 2.91990 0.00201 0.01606 0.02296 0.03853 2.95843 R4 2.86028 0.00246 -0.00813 0.01895 0.01211 2.87239 R5 3.86104 0.00538 0.11316 0.13149 0.24927 4.11031 R6 4.63926 0.00772 0.19673 0.18050 0.37388 5.01315 R7 2.04149 0.00063 0.00213 0.00310 0.00523 2.04673 R8 2.05292 -0.00039 0.00015 -0.00178 -0.00163 2.05129 R9 2.86017 0.00225 0.00506 0.00705 0.01363 2.87380 R10 2.02766 0.00074 0.00281 0.00270 0.00551 2.03317 R11 2.61561 -0.00187 0.00289 0.00232 0.00518 2.62079 R12 4.16572 -0.00745 0.00000 0.00000 0.00000 4.16572 R13 2.02399 0.00111 0.00232 0.00402 0.00634 2.03033 R14 2.62246 -0.00128 0.00160 -0.00329 -0.00086 2.62160 R15 2.02647 0.00046 0.00154 0.00248 0.00402 2.03049 R16 2.61988 -0.00561 0.00200 -0.00615 -0.00339 2.61649 R17 2.02711 0.00049 0.00145 0.00240 0.00385 2.03096 R18 4.24429 -0.00918 0.00000 0.00000 0.00000 4.24429 R19 2.78919 0.00217 0.00288 0.01457 0.01439 2.80358 R20 2.66191 -0.00834 -0.01044 -0.02597 -0.03634 2.62557 R21 2.24971 0.00154 0.00280 -0.00246 0.00035 2.25006 R22 2.62448 0.00173 -0.00063 -0.00081 -0.00341 2.62106 R23 2.01389 0.00135 0.00659 0.00576 0.01235 2.02624 R24 2.83717 -0.00900 0.00255 -0.02282 -0.01884 2.81832 R25 2.00741 0.00128 0.00444 0.00691 0.01135 2.01876 R26 2.65777 -0.00345 0.00908 -0.00618 0.00543 2.66320 R27 2.25199 -0.00206 -0.00338 -0.00233 -0.00571 2.24628 A1 1.88692 0.00015 -0.01315 -0.00447 -0.01692 1.87000 A2 1.89629 0.00094 -0.01386 0.00836 -0.00393 1.89236 A3 1.91273 0.00126 -0.01900 -0.00992 -0.03073 1.88200 A4 1.88504 0.00119 -0.02200 0.02764 -0.00035 1.88469 A5 1.92455 -0.00183 0.05845 -0.01748 0.04527 1.96983 A6 1.95669 -0.00163 0.00948 -0.00342 0.00481 1.96150 A7 2.21809 -0.00257 -0.10570 -0.05272 -0.15646 2.06163 A8 1.57478 -0.00190 -0.07525 -0.02858 -0.10293 1.47185 A9 1.94049 -0.00096 -0.00196 -0.00778 -0.01060 1.92989 A10 1.90351 0.00085 0.01102 0.01083 0.02300 1.92651 A11 1.96071 -0.00010 -0.00615 -0.00082 -0.00780 1.95291 A12 1.86722 0.00002 -0.00014 0.00520 0.00498 1.87220 A13 1.94003 0.00061 -0.00537 -0.00105 -0.00633 1.93370 A14 1.84673 -0.00037 0.00379 -0.00551 -0.00150 1.84523 A15 2.01755 0.00050 0.01163 0.00694 0.01772 2.03527 A16 2.12008 -0.00127 -0.01237 -0.01259 -0.02407 2.09600 A17 1.57586 0.00375 0.02029 0.04357 0.06192 1.63778 A18 2.08465 0.00037 -0.00165 -0.00358 -0.00545 2.07920 A19 1.75018 -0.00013 -0.00116 -0.00524 -0.00736 1.74281 A20 1.71168 -0.00242 -0.01173 -0.01232 -0.02283 1.68884 A21 2.09052 -0.00098 -0.00607 -0.00308 -0.00857 2.08195 A22 2.07331 0.00216 0.00510 0.00802 0.01186 2.08517 A23 2.09449 -0.00120 0.00144 -0.00448 -0.00256 2.09193 A24 2.09971 -0.00053 -0.00189 -0.00516 -0.00711 2.09259 A25 2.07471 -0.00055 0.00050 -0.00243 -0.00237 2.07234 A26 2.09576 0.00088 0.00121 0.00280 0.00402 2.09977 A27 2.05131 0.00035 -0.00259 0.00030 -0.00208 2.04923 A28 2.03683 -0.00072 -0.00103 -0.00208 -0.00366 2.03317 A29 1.77028 0.00152 0.00296 -0.00586 -0.00444 1.76584 A30 2.10168 0.00012 0.00191 0.00016 0.00234 2.10402 A31 1.61735 -0.00072 0.00418 0.01548 0.02014 1.63749 A32 1.73153 -0.00018 -0.00321 -0.00599 -0.00816 1.72337 A33 1.45237 -0.00208 -0.04710 -0.01706 -0.06526 1.38711 A34 1.72634 0.00014 -0.02988 -0.00989 -0.03692 1.68942 A35 1.89389 -0.00689 0.00017 -0.01490 -0.01536 1.87853 A36 2.24533 0.00726 0.00140 0.02235 0.02365 2.26898 A37 2.14390 -0.00038 -0.00036 -0.00751 -0.00837 2.13553 A38 0.94484 -0.00023 -0.00822 -0.02689 -0.03554 0.90930 A39 1.74515 -0.00168 -0.02350 -0.03212 -0.05709 1.68806 A40 2.35686 -0.00056 0.01346 -0.00724 0.00690 2.36376 A41 1.83666 -0.00125 -0.03632 -0.03955 -0.08022 1.75645 A42 1.88404 -0.00109 0.00963 -0.01011 -0.00294 1.88111 A43 1.66372 -0.00059 0.00240 -0.00408 0.00076 1.66448 A44 1.87082 0.00106 0.00320 0.00033 0.00502 1.87584 A45 2.03299 -0.00095 0.00287 0.00789 0.00731 2.04030 A46 2.13472 0.00189 0.00991 0.02871 0.03881 2.17353 A47 1.86250 0.00180 -0.00157 0.01734 0.01403 1.87654 A48 1.67449 0.00035 0.01402 -0.00444 0.00877 1.68326 A49 1.63510 -0.00222 -0.00223 -0.02014 -0.02015 1.61494 A50 1.87901 0.00055 -0.00344 0.00705 0.00343 1.88245 A51 2.18176 0.00036 0.00167 0.00321 0.00422 2.18598 A52 2.10395 -0.00079 -0.00286 -0.00616 -0.00822 2.09573 A53 1.87286 -0.00303 -0.00111 -0.00913 -0.01241 1.86045 A54 2.28214 0.00135 0.00320 0.01180 0.01150 2.29364 A55 2.12588 0.00183 -0.00346 0.00937 0.00252 2.12839 A56 1.89156 0.00858 -0.00066 0.02765 0.02689 1.91846 D1 2.66310 -0.00190 -0.03999 -0.00824 -0.04242 2.62068 D2 2.69331 -0.00087 0.00390 -0.00836 -0.00498 2.68833 D3 -1.57120 -0.00006 -0.07686 0.01407 -0.05613 -1.62733 D4 -1.54099 0.00096 -0.03297 0.01395 -0.01869 -1.55968 D5 0.57232 -0.00245 -0.04329 0.01686 -0.02061 0.55171 D6 0.60253 -0.00142 0.00061 0.01674 0.01683 0.61936 D7 1.66463 0.00035 0.05502 0.05446 0.11033 1.77496 D8 -0.39019 0.00036 0.04957 0.04599 0.09631 -0.29389 D9 -2.43185 0.00033 0.04150 0.04639 0.08820 -2.34365 D10 -0.37820 -0.00098 0.09171 0.04019 0.13257 -0.24564 D11 -2.43302 -0.00097 0.08626 0.03173 0.11854 -2.31448 D12 1.80850 -0.00100 0.07819 0.03213 0.11043 1.91894 D13 -2.50197 0.00153 0.02768 0.04548 0.07234 -2.42963 D14 1.72639 0.00154 0.02223 0.03701 0.05832 1.78471 D15 -0.31526 0.00151 0.01417 0.03741 0.05021 -0.26506 D16 -0.98573 0.00074 -0.03639 -0.01323 -0.04885 -1.03458 D17 1.78571 -0.00034 -0.04348 -0.04065 -0.08235 1.70336 D18 -2.75815 -0.00100 -0.04575 -0.02945 -0.07467 -2.83282 D19 1.08938 0.00059 -0.02815 -0.03551 -0.06199 1.02739 D20 -2.42237 -0.00049 -0.03523 -0.06294 -0.09550 -2.51787 D21 -0.68304 -0.00115 -0.03750 -0.05174 -0.08782 -0.77086 D22 -3.09283 -0.00025 -0.01194 -0.01474 -0.02639 -3.11922 D23 -0.32140 -0.00132 -0.01902 -0.04217 -0.05990 -0.38129 D24 1.41793 -0.00198 -0.02129 -0.03097 -0.05222 1.36571 D25 1.95390 -0.00515 0.07136 -0.01617 0.04752 2.00142 D26 -2.19507 -0.00576 0.06327 -0.02525 0.03806 -2.15701 D27 -0.46725 -0.00072 0.00768 -0.02869 -0.01912 -0.48638 D28 1.36528 -0.00089 0.03550 -0.01834 0.02168 1.38696 D29 -1.44139 0.00004 0.03632 0.01439 0.05479 -1.38660 D30 0.78187 0.00088 -0.00508 -0.00428 -0.00805 0.77382 D31 -2.80777 0.00035 -0.00847 -0.00789 -0.01498 -2.82274 D32 -0.94853 0.00076 -0.01088 -0.01911 -0.02841 -0.97693 D33 2.96883 0.00000 -0.01677 -0.01603 -0.03258 2.93626 D34 -0.62081 -0.00053 -0.02016 -0.01963 -0.03950 -0.66031 D35 1.23843 -0.00011 -0.02257 -0.03085 -0.05293 1.18550 D36 -1.29341 0.00013 -0.01747 -0.01352 -0.03069 -1.32410 D37 1.40014 -0.00040 -0.02085 -0.01713 -0.03762 1.36252 D38 -3.02381 0.00001 -0.02326 -0.02835 -0.05105 -3.07486 D39 -2.81264 0.00114 0.01812 0.02005 0.03723 -2.77541 D40 0.56658 0.00139 0.01570 0.01854 0.03413 0.60071 D41 -0.05505 0.00003 0.01327 -0.00635 0.00751 -0.04754 D42 -2.95902 0.00028 0.01085 -0.00786 0.00441 -2.95461 D43 1.80681 -0.00154 0.00385 -0.02151 -0.01699 1.78982 D44 -1.09715 -0.00129 0.00143 -0.02302 -0.02009 -1.11725 D45 0.32280 0.00040 -0.00325 0.01707 0.01089 0.33369 D46 0.75461 0.00196 0.02644 0.03664 0.06418 0.81879 D47 -1.23883 0.00184 0.03581 0.05965 0.09580 -1.14303 D48 2.83696 0.00041 0.02050 0.03331 0.05332 2.89027 D49 -1.70360 -0.00086 -0.01903 0.00158 -0.01978 -1.72338 D50 -1.27179 0.00070 0.01066 0.02115 0.03351 -1.23829 D51 3.01795 0.00058 0.02004 0.04415 0.06513 3.08308 D52 0.81055 -0.00085 0.00472 0.01782 0.02264 0.83320 D53 2.44987 -0.00047 -0.01331 0.01055 -0.00554 2.44432 D54 2.88168 0.00109 0.01638 0.03012 0.04775 2.92942 D55 0.88823 0.00096 0.02576 0.05313 0.07937 0.96760 D56 -1.31916 -0.00047 0.01044 0.02679 0.03688 -1.28228 D57 2.88147 -0.00073 -0.00576 -0.01516 -0.02147 2.86000 D58 -0.08764 0.00046 -0.00474 0.01604 0.01069 -0.07695 D59 -0.02194 -0.00051 -0.00713 -0.01688 -0.02376 -0.04571 D60 -2.99106 0.00068 -0.00610 0.01433 0.00840 -2.98266 D61 -0.59683 -0.00184 -0.00417 -0.02682 -0.03084 -0.62766 D62 3.01016 -0.00107 0.00017 -0.02248 -0.02195 2.98821 D63 1.22458 -0.00044 0.00105 -0.02494 -0.02519 1.19939 D64 2.71685 -0.00051 -0.00284 0.00512 0.00259 2.71944 D65 0.04065 0.00026 0.00150 0.00946 0.01147 0.05213 D66 -1.74493 0.00089 0.00238 0.00699 0.00823 -1.73670 D67 0.96080 0.00162 0.02877 0.05884 0.08871 1.04951 D68 -0.96725 0.00051 0.02777 0.04904 0.07852 -0.88873 D69 -3.08344 0.00162 0.02911 0.05915 0.08894 -2.99451 D70 -1.11238 0.00119 0.02991 0.05553 0.08641 -1.02597 D71 -3.04043 0.00008 0.02891 0.04573 0.07622 -2.96421 D72 1.12656 0.00119 0.03026 0.05584 0.08664 1.21320 D73 3.05197 0.00125 0.02752 0.05291 0.08091 3.13288 D74 1.12392 0.00014 0.02653 0.04311 0.07072 1.19464 D75 -0.99227 0.00125 0.02787 0.05321 0.08113 -0.91114 D76 -1.84779 -0.00038 0.00384 -0.00527 -0.00086 -1.84866 D77 0.15485 -0.00174 -0.00094 -0.03505 -0.03764 0.11720 D78 2.61903 0.00144 0.02119 0.01939 0.04129 2.66032 D79 1.30638 -0.00008 -0.03249 0.00038 -0.03198 1.27440 D80 -2.97416 -0.00144 -0.03727 -0.02940 -0.06876 -3.04292 D81 -0.50997 0.00174 -0.01514 0.02504 0.01016 -0.49981 D82 -1.65007 0.00004 -0.04803 0.03529 -0.00852 -1.65859 D83 -0.17668 0.00138 -0.01610 0.06254 0.04728 -0.12939 D84 2.95322 0.00118 0.01775 0.05755 0.07579 3.02901 D85 -0.84944 -0.00156 -0.01781 -0.02483 -0.04119 -0.89063 D86 0.93192 -0.00027 -0.00407 -0.02038 -0.02448 0.90744 D87 -2.71676 -0.00027 -0.01443 -0.01402 -0.02816 -2.74492 D88 0.11696 -0.00225 -0.03217 -0.06173 -0.09512 0.02184 D89 1.89832 -0.00096 -0.01843 -0.05728 -0.07841 1.81991 D90 -1.75037 -0.00097 -0.02879 -0.05092 -0.08209 -1.83245 D91 -1.85371 -0.00080 0.00355 -0.01152 -0.00433 -1.85805 D92 -0.07236 0.00049 0.01729 -0.00707 0.01238 -0.05998 D93 2.56215 0.00048 0.00693 -0.00071 0.00870 2.57085 D94 2.01375 -0.00283 -0.01646 -0.05897 -0.07428 1.93947 D95 -2.48808 -0.00154 -0.00272 -0.05452 -0.05757 -2.54564 D96 0.14643 -0.00154 -0.01308 -0.04816 -0.06125 0.08518 D97 1.88096 0.00273 -0.02440 0.06460 0.03606 1.91702 D98 -1.18689 0.00017 0.05083 -0.12710 -0.07831 -1.26520 D99 -0.03311 0.00055 -0.02723 0.04608 0.01682 -0.01629 D100 -3.10096 -0.00201 0.04800 -0.14562 -0.09755 3.08467 D101 -2.69458 0.00018 -0.01896 0.03705 0.01620 -2.67837 D102 0.52076 -0.00238 0.05627 -0.15465 -0.09817 0.42259 D103 0.13021 -0.00051 0.02642 -0.06452 -0.03800 0.09221 D104 -3.07710 0.00177 -0.04076 0.10654 0.06362 -3.01348 Item Value Threshold Converged? Maximum Force 0.009068 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.187172 0.001800 NO RMS Displacement 0.047062 0.001200 NO Predicted change in Energy=-6.640007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820087 -1.304194 0.119552 2 1 0 -2.735773 -1.812140 0.417828 3 1 0 -1.110605 -1.447347 0.904799 4 6 0 -2.117715 0.228916 0.010556 5 1 0 -1.748031 0.751468 0.884247 6 1 0 -3.187849 0.403557 -0.040561 7 6 0 -1.366173 -1.901187 -1.202554 8 1 0 -1.163260 -2.957763 -1.209893 9 6 0 -1.675077 -1.264770 -2.395424 10 1 0 -1.663012 -1.828166 -3.310180 11 6 0 -1.718111 0.121189 -2.438380 12 1 0 -1.696708 0.628589 -3.385280 13 6 0 -1.540882 0.829481 -1.261948 14 1 0 -1.428063 1.898140 -1.279387 15 6 0 0.999973 -1.503315 0.382000 16 6 0 0.688281 -1.123682 -1.017915 17 6 0 0.623382 0.260847 -1.069463 18 6 0 0.810039 0.779316 0.316394 19 8 0 0.959513 -0.346635 1.150680 20 1 0 1.099467 -1.742140 -1.791304 21 1 0 0.904396 0.860427 -1.907769 22 8 0 1.233089 -2.572488 0.851306 23 8 0 0.878928 1.888427 0.738396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088787 0.000000 3 H 1.067928 1.735334 0.000000 4 C 1.565531 2.171123 2.150301 0.000000 5 H 2.194469 2.786622 2.289436 1.083080 0.000000 6 H 2.193815 2.307338 2.938451 1.085496 1.746250 7 C 1.520001 2.123527 2.170766 2.563940 3.396636 8 H 2.221066 2.536676 2.599240 3.543360 4.299508 9 C 2.519461 3.055990 3.353123 2.866316 3.850556 10 H 3.473079 3.879319 4.268047 3.932636 4.924932 11 C 2.930040 3.596014 3.742488 2.483662 3.382011 12 H 4.004338 4.636857 4.801854 3.445096 4.271604 13 C 2.557159 3.350756 3.172360 1.520750 2.157580 14 H 3.516483 4.284485 4.007958 2.219432 2.469524 15 C 2.839237 3.748660 2.175084 3.585885 3.589961 16 C 2.760132 3.776172 2.652843 3.280379 3.615249 17 C 3.135866 4.218202 3.134062 2.946366 3.111478 18 C 3.361150 4.393030 2.998854 2.994699 2.620488 19 O 3.115497 4.042266 2.357416 3.331737 2.933872 20 H 3.516670 4.426537 3.498613 4.181151 4.635181 21 H 4.027210 5.079551 4.158916 3.634822 3.852609 22 O 3.386136 4.064221 2.600328 4.447765 4.465069 23 O 4.226166 5.182955 3.887585 3.501942 2.866158 6 7 8 9 10 6 H 0.000000 7 C 3.159205 0.000000 8 H 4.094480 1.075908 0.000000 9 C 3.258400 1.386862 2.129240 0.000000 10 H 4.242183 2.129679 2.436585 1.074402 0.000000 11 C 2.826552 2.396066 3.361099 1.387293 2.136131 12 H 3.668962 3.357576 4.228333 2.136608 2.458134 13 C 2.094206 2.736896 3.806379 2.385092 3.357567 14 H 2.620174 3.800608 4.863613 3.363116 4.250256 15 C 4.620885 2.875372 3.054360 3.863532 4.563903 16 C 4.279260 2.204402 2.613218 2.739142 3.358476 17 C 3.950252 2.941163 3.683918 3.060816 3.822615 18 C 4.031343 3.772029 4.493242 4.208093 5.105584 19 O 4.379778 3.655566 4.110530 4.512082 5.382550 20 H 5.103940 2.539942 2.633573 2.879399 3.153677 21 H 4.521246 3.644081 4.397817 3.377565 3.973269 22 O 5.403422 3.380111 3.184253 4.550693 5.124391 23 O 4.398897 4.813413 5.608200 5.127028 6.055203 11 12 13 14 15 11 C 0.000000 12 H 1.074492 0.000000 13 C 1.384587 2.138499 0.000000 14 H 2.141249 2.473603 1.074739 0.000000 15 C 4.240465 5.099951 3.821053 4.497273 0.000000 16 C 3.059110 3.789861 2.973813 3.698471 1.483588 17 C 2.715885 3.298645 2.245982 2.633102 2.315348 18 C 3.796506 4.473130 2.832050 2.967724 2.291460 19 O 4.502209 5.346167 3.668241 4.079798 1.389394 20 H 3.439397 3.997464 3.723560 4.461178 2.188650 21 H 2.775890 3.000421 2.529313 2.629083 3.292333 22 O 5.175666 6.064591 4.871770 5.622108 1.190681 23 O 4.467622 5.022528 3.313340 3.064923 3.412562 16 17 18 19 20 16 C 0.000000 17 C 1.387008 0.000000 18 C 2.327361 1.491393 0.000000 19 O 2.319520 2.326167 1.409305 0.000000 20 H 1.072238 2.181667 3.299076 3.259186 0.000000 21 H 2.185231 1.068280 2.227641 3.288487 2.612465 22 O 2.426899 3.476907 3.420481 2.262497 2.773215 23 O 3.491958 2.445950 1.188678 2.274197 4.430466 21 22 23 21 H 0.000000 22 O 4.416496 0.000000 23 O 2.838947 4.476375 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 0.807265 0.780860 1.408641 2 1 0 1.326398 1.247613 2.244165 3 1 0 -0.238435 0.932643 1.563376 4 6 0 1.083841 -0.759423 1.452491 5 1 0 0.232915 -1.287327 1.865171 6 1 0 1.935692 -0.972521 2.090644 7 6 0 1.314199 1.423793 0.127993 8 1 0 1.178103 2.487078 0.035894 9 6 0 2.306489 0.803233 -0.616084 10 1 0 2.891219 1.387050 -1.302807 11 6 0 2.347387 -0.582057 -0.678370 12 1 0 2.930349 -1.066960 -1.439657 13 6 0 1.447642 -1.309463 0.082169 14 1 0 1.357040 -2.372532 -0.047215 15 6 0 -1.523101 1.078709 -0.185706 16 6 0 -0.392393 0.719229 -1.076384 17 6 0 -0.329185 -0.665252 -1.131220 18 6 0 -1.367634 -1.207359 -0.208184 19 8 0 -2.000869 -0.095614 0.382729 20 1 0 -0.203864 1.369720 -1.907656 21 1 0 -0.016409 -1.235034 -1.979006 22 8 0 -1.987548 2.145018 0.069235 23 8 0 -1.706593 -2.322323 0.026163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2137443 0.8877546 0.6758870 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.5938513816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.599173307 A.U. after 15 cycles Convg = 0.3769D-08 -V/T = 2.0021 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 -0.015460149 0.007780091 0.001192295 2 1 0.002423059 0.001435416 -0.001149485 3 1 -0.001553594 -0.007412460 0.003380019 4 6 0.005416179 -0.000837650 -0.001854448 5 1 -0.000975950 -0.000988938 -0.000908680 6 1 0.000409459 -0.002092001 0.001105296 7 6 0.013384504 0.008216000 0.001682228 8 1 -0.000807598 0.001576719 0.001478262 9 6 0.000200651 -0.001711384 0.001034085 10 1 0.000836837 0.001216270 0.000559797 11 6 -0.001177901 0.000378848 0.002491292 12 1 0.000020344 -0.000755235 0.000859611 13 6 0.009545040 -0.005482467 -0.003202868 14 1 -0.000304202 -0.000927988 -0.001139831 15 6 0.001053799 -0.004124296 -0.002560037 16 6 0.002817359 -0.003433054 -0.007396611 17 6 -0.012644468 0.004226760 0.003460903 18 6 0.008949669 -0.007575850 -0.003600648 19 8 -0.003714597 0.007394366 -0.004341401 20 1 -0.005118405 0.002323929 0.001726621 21 1 -0.001324400 0.000225626 0.003900867 22 8 0.001575586 -0.001627081 0.001838826 23 8 -0.003551224 0.002194377 0.001443906 ------------------------------------------------------------------- Cartesian Forces: Max 0.015460149 RMS 0.004554488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008657749 RMS 0.001657093 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.42D-03 DEPred=-6.64D-03 R= 9.67D-01 SS= 1.41D+00 RLast= 7.82D-01 DXNew= 3.7440D+00 2.3471D+00 Trust test= 9.67D-01 RLast= 7.82D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01125 0.01524 0.01956 0.02066 Eigenvalues --- 0.02444 0.02484 0.02738 0.02987 0.03342 Eigenvalues --- 0.03449 0.03534 0.03819 0.04010 0.04211 Eigenvalues --- 0.04273 0.04581 0.04826 0.05134 0.05476 Eigenvalues --- 0.05840 0.06468 0.07272 0.07394 0.07555 Eigenvalues --- 0.08389 0.09410 0.09677 0.10562 0.10846 Eigenvalues --- 0.12336 0.13193 0.14325 0.15452 0.15727 Eigenvalues --- 0.17745 0.22191 0.23632 0.25084 0.25828 Eigenvalues --- 0.27196 0.29001 0.29599 0.32991 0.33453 Eigenvalues --- 0.34161 0.34370 0.35052 0.35077 0.35080 Eigenvalues --- 0.35224 0.35682 0.38067 0.38971 0.44440 Eigenvalues --- 0.47560 0.48763 0.51331 0.56504 1.06215 Eigenvalues --- 1.071791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.51408890D-03 EMin= 5.95000560D-03 Quartic linear search produced a step of 0.36772. Iteration 1 RMS(Cart)= 0.03893472 RMS(Int)= 0.00329349 Iteration 2 RMS(Cart)= 0.00281935 RMS(Int)= 0.00081131 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00081128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081128 Iteration 1 RMS(Cart)= 0.00009557 RMS(Int)= 0.00003264 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00003767 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00003858 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003894 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 -0.00302 0.00734 -0.00876 -0.00142 2.05609 R2 2.01809 0.00201 0.00137 0.01434 0.01790 2.03599 R3 2.95843 -0.00580 0.01417 -0.01346 0.00134 2.95977 R4 2.87239 -0.00017 0.00445 -0.00070 0.00434 2.87672 R5 4.11031 0.00223 0.09166 0.08572 0.17959 4.28990 R6 5.01315 0.00261 0.13749 0.12151 0.25677 5.26992 R7 2.04673 -0.00154 0.00192 -0.00326 -0.00133 2.04539 R8 2.05129 -0.00079 -0.00060 -0.00200 -0.00260 2.04869 R9 2.87380 -0.00059 0.00501 -0.00359 0.00156 2.87536 R10 2.03317 -0.00171 0.00203 -0.00413 -0.00211 2.03106 R11 2.62079 -0.00301 0.00190 -0.00428 -0.00205 2.61874 R12 4.16572 -0.00798 0.00000 0.00000 0.00000 4.16572 R13 2.03033 -0.00111 0.00233 -0.00183 0.00050 2.03083 R14 2.62160 -0.00359 -0.00032 -0.00530 -0.00524 2.61636 R15 2.03049 -0.00111 0.00148 -0.00248 -0.00100 2.02949 R16 2.61649 -0.00479 -0.00125 -0.00484 -0.00605 2.61044 R17 2.03096 -0.00094 0.00142 -0.00155 -0.00013 2.03083 R18 4.24429 -0.00866 0.00000 0.00000 0.00000 4.24429 R19 2.80358 -0.00045 0.00529 0.00332 0.00770 2.81128 R20 2.62557 0.00210 -0.01336 0.00128 -0.01256 2.61301 R21 2.25006 0.00249 0.00013 0.00399 0.00412 2.25418 R22 2.62106 0.00086 -0.00125 -0.00188 -0.00374 2.61732 R23 2.02624 -0.00455 0.00454 -0.01061 -0.00607 2.02017 R24 2.81832 -0.00464 -0.00693 -0.01912 -0.02563 2.79269 R25 2.01876 -0.00328 0.00417 -0.00600 -0.00183 2.01693 R26 2.66320 -0.00482 0.00200 -0.01268 -0.01067 2.65253 R27 2.24628 0.00235 -0.00210 0.00181 -0.00029 2.24599 A1 1.87000 0.00006 -0.00622 -0.00475 -0.01186 1.85814 A2 1.89236 0.00066 -0.00145 0.00457 0.00303 1.89538 A3 1.88200 0.00144 -0.01130 -0.00093 -0.01119 1.87081 A4 1.88469 0.00152 -0.00013 0.02835 0.02907 1.91377 A5 1.96983 -0.00206 0.01665 -0.02400 -0.00686 1.96297 A6 1.96150 -0.00147 0.00177 -0.00277 -0.00312 1.95838 A7 2.06163 -0.00170 -0.05753 -0.03606 -0.09156 1.97007 A8 1.47185 -0.00126 -0.03785 -0.02193 -0.05982 1.41203 A9 1.92989 -0.00040 -0.00390 0.00381 -0.00024 1.92965 A10 1.92651 -0.00172 0.00846 -0.02590 -0.01727 1.90924 A11 1.95291 0.00101 -0.00287 0.00591 0.00286 1.95576 A12 1.87220 0.00015 0.00183 -0.00070 0.00105 1.87325 A13 1.93370 0.00022 -0.00233 0.00783 0.00551 1.93921 A14 1.84523 0.00073 -0.00055 0.00845 0.00791 1.85314 A15 2.03527 -0.00037 0.00652 -0.01113 -0.00501 2.03026 A16 2.09600 0.00003 -0.00885 0.00286 -0.00586 2.09014 A17 1.63778 0.00320 0.02277 0.03251 0.05414 1.69192 A18 2.07920 -0.00015 -0.00200 0.00004 -0.00234 2.07686 A19 1.74281 -0.00048 -0.00271 -0.00210 -0.00408 1.73874 A20 1.68884 -0.00142 -0.00840 -0.00938 -0.01784 1.67100 A21 2.08195 0.00039 -0.00315 0.00620 0.00320 2.08515 A22 2.08517 0.00043 0.00436 -0.00728 -0.00319 2.08198 A23 2.09193 -0.00080 -0.00094 0.00021 -0.00066 2.09127 A24 2.09259 0.00009 -0.00261 -0.00360 -0.00612 2.08648 A25 2.07234 -0.00060 -0.00087 0.00106 -0.00048 2.07186 A26 2.09977 0.00046 0.00148 0.00016 0.00172 2.10149 A27 2.04923 0.00018 -0.00076 0.00579 0.00515 2.05439 A28 2.03317 -0.00003 -0.00135 0.00085 -0.00045 2.03272 A29 1.76584 0.00110 -0.00163 -0.01364 -0.01682 1.74902 A30 2.10402 -0.00038 0.00086 -0.00572 -0.00482 2.09920 A31 1.63749 -0.00038 0.00741 0.01183 0.01950 1.65699 A32 1.72337 -0.00019 -0.00300 -0.00062 -0.00290 1.72047 A33 1.38711 -0.00072 -0.02400 -0.01796 -0.03987 1.34724 A34 1.68942 0.00004 -0.01358 -0.00590 -0.01979 1.66963 A35 1.87853 -0.00292 -0.00565 -0.01035 -0.01533 1.86320 A36 2.26898 0.00166 0.00870 0.01007 0.01859 2.28757 A37 2.13553 0.00127 -0.00308 0.00028 -0.00350 2.13203 A38 0.90930 -0.00019 -0.01307 -0.02330 -0.03679 0.87251 A39 1.68806 -0.00073 -0.02099 -0.00813 -0.02884 1.65922 A40 2.36376 -0.00034 0.00254 -0.01456 -0.01309 2.35067 A41 1.75645 -0.00028 -0.02950 -0.02892 -0.05930 1.69715 A42 1.88111 -0.00095 -0.00108 -0.00547 -0.00837 1.87274 A43 1.66448 -0.00033 0.00028 -0.01171 -0.00969 1.65479 A44 1.87584 0.00038 0.00184 0.00111 0.00190 1.87773 A45 2.04030 -0.00005 0.00269 0.02041 0.02142 2.06172 A46 2.17353 0.00065 0.01427 0.00774 0.02105 2.19458 A47 1.87654 0.00006 0.00516 0.00028 0.00348 1.88001 A48 1.68326 0.00150 0.00323 0.02193 0.02463 1.70789 A49 1.61494 -0.00143 -0.00741 -0.02397 -0.02972 1.58522 A50 1.88245 -0.00002 0.00126 0.00061 0.00270 1.88515 A51 2.18598 0.00102 0.00155 0.01420 0.01534 2.20133 A52 2.09573 -0.00102 -0.00302 -0.01286 -0.01600 2.07973 A53 1.86045 0.00096 -0.00456 0.00332 -0.00237 1.85808 A54 2.29364 -0.00032 0.00423 0.00340 0.00559 2.29922 A55 2.12839 -0.00055 0.00093 -0.00228 -0.00345 2.12495 A56 1.91846 0.00160 0.00989 0.00357 0.01344 1.93189 D1 2.62068 -0.00032 -0.01560 0.02176 0.00554 2.62622 D2 2.68833 -0.00060 -0.00183 0.00482 0.00159 2.68992 D3 -1.62733 0.00126 -0.02064 0.03904 0.01763 -1.60970 D4 -1.55968 0.00098 -0.00687 0.02210 0.01367 -1.54601 D5 0.55171 -0.00093 -0.00758 0.03992 0.03055 0.58226 D6 0.61936 -0.00121 0.00619 0.02297 0.02660 0.64595 D7 1.77496 -0.00034 0.04057 0.03451 0.07500 1.84996 D8 -0.29389 0.00081 0.03541 0.04928 0.08458 -0.20931 D9 -2.34365 0.00037 0.03243 0.05176 0.08408 -2.25957 D10 -0.24564 -0.00156 0.04875 0.02277 0.07181 -0.17383 D11 -2.31448 -0.00041 0.04359 0.03754 0.08138 -2.23310 D12 1.91894 -0.00084 0.04061 0.04003 0.08088 1.99982 D13 -2.42963 0.00097 0.02660 0.03467 0.06121 -2.36842 D14 1.78471 0.00213 0.02144 0.04944 0.07078 1.85549 D15 -0.26506 0.00169 0.01846 0.05192 0.07029 -0.19477 D16 -1.03458 0.00048 -0.01796 -0.02142 -0.03979 -1.07436 D17 1.70336 -0.00087 -0.03028 -0.04326 -0.07360 1.62976 D18 -2.83282 -0.00060 -0.02746 -0.03421 -0.06305 -2.89587 D19 1.02739 0.00027 -0.02280 -0.04205 -0.06534 0.96205 D20 -2.51787 -0.00108 -0.03512 -0.06390 -0.09915 -2.61702 D21 -0.77086 -0.00081 -0.03229 -0.05485 -0.08861 -0.85947 D22 -3.11922 -0.00039 -0.00971 -0.02481 -0.03442 3.12954 D23 -0.38129 -0.00174 -0.02203 -0.04665 -0.06823 -0.44953 D24 1.36571 -0.00147 -0.01920 -0.03760 -0.05769 1.30803 D25 2.00142 -0.00346 0.01747 -0.04152 -0.02610 1.97532 D26 -2.15701 -0.00219 0.01400 -0.04082 -0.02623 -2.18325 D27 -0.48638 -0.00062 -0.00703 -0.03185 -0.03898 -0.52535 D28 1.38696 -0.00124 0.00797 -0.02970 -0.02068 1.36627 D29 -1.38660 -0.00012 0.02015 0.01341 0.03289 -1.35371 D30 0.77382 -0.00001 -0.00296 -0.03002 -0.03319 0.74064 D31 -2.82274 -0.00063 -0.00551 -0.02958 -0.03477 -2.85751 D32 -0.97693 -0.00024 -0.01045 -0.03783 -0.04786 -1.02479 D33 2.93626 0.00036 -0.01198 -0.01498 -0.02729 2.90897 D34 -0.66031 -0.00026 -0.01453 -0.01453 -0.02887 -0.68918 D35 1.18550 0.00014 -0.01946 -0.02278 -0.04197 1.14354 D36 -1.32410 0.00105 -0.01129 -0.00719 -0.01877 -1.34288 D37 1.36252 0.00043 -0.01383 -0.00674 -0.02036 1.34216 D38 -3.07486 0.00082 -0.01877 -0.01499 -0.03345 -3.10831 D39 -2.77541 0.00111 0.01369 0.00539 0.01850 -2.75691 D40 0.60071 0.00111 0.01255 0.00952 0.02166 0.62237 D41 -0.04754 -0.00033 0.00276 -0.01952 -0.01685 -0.06439 D42 -2.95461 -0.00033 0.00162 -0.01540 -0.01368 -2.96829 D43 1.78982 -0.00180 -0.00625 -0.02771 -0.03301 1.75681 D44 -1.11725 -0.00181 -0.00739 -0.02358 -0.02984 -1.14709 D45 0.33369 0.00080 0.00400 0.02343 0.02716 0.36085 D46 0.81879 0.00106 0.02360 0.02612 0.04994 0.86873 D47 -1.14303 0.00107 0.03523 0.03900 0.07423 -1.06880 D48 2.89027 0.00086 0.01961 0.03815 0.05859 2.94887 D49 -1.72338 0.00053 -0.00727 0.02769 0.01989 -1.70349 D50 -1.23829 0.00078 0.01232 0.03038 0.04267 -1.19562 D51 3.08308 0.00079 0.02395 0.04326 0.06696 -3.13315 D52 0.83320 0.00059 0.00833 0.04241 0.05133 0.88452 D53 2.44432 0.00120 -0.00204 0.03074 0.02802 2.47234 D54 2.92942 0.00145 0.01756 0.03343 0.05079 2.98022 D55 0.96760 0.00146 0.02919 0.04631 0.07509 1.04269 D56 -1.28228 0.00125 0.01356 0.04546 0.05945 -1.22283 D57 2.86000 0.00037 -0.00789 0.00584 -0.00211 2.85790 D58 -0.07695 0.00059 0.00393 0.01878 0.02275 -0.05420 D59 -0.04571 0.00020 -0.00874 0.00918 0.00055 -0.04516 D60 -2.98266 0.00042 0.00309 0.02212 0.02540 -2.95725 D61 -0.62766 -0.00058 -0.01134 -0.00641 -0.01733 -0.64499 D62 2.98821 -0.00003 -0.00807 -0.00883 -0.01701 2.97120 D63 1.19939 0.00051 -0.00926 -0.01429 -0.02465 1.17474 D64 2.71944 -0.00031 0.00095 0.00704 0.00869 2.72813 D65 0.05213 0.00024 0.00422 0.00462 0.00901 0.06114 D66 -1.73670 0.00078 0.00303 -0.00084 0.00138 -1.73532 D67 1.04951 0.00041 0.03262 0.04350 0.07645 1.12596 D68 -0.88873 -0.00016 0.02887 0.03441 0.06301 -0.82572 D69 -2.99451 0.00092 0.03270 0.04862 0.08142 -2.91309 D70 -1.02597 0.00012 0.03178 0.03693 0.06931 -0.95666 D71 -2.96421 -0.00045 0.02803 0.02784 0.05587 -2.90834 D72 1.21320 0.00063 0.03186 0.04204 0.07428 1.28748 D73 3.13288 0.00063 0.02975 0.04028 0.07039 -3.07992 D74 1.19464 0.00006 0.02600 0.03119 0.05695 1.25159 D75 -0.91114 0.00114 0.02983 0.04540 0.07536 -0.83578 D76 -1.84866 0.00033 -0.00032 0.01632 0.01691 -1.83174 D77 0.11720 -0.00070 -0.01384 -0.00146 -0.01553 0.10167 D78 2.66032 0.00088 0.01518 0.03995 0.05579 2.71610 D79 1.27440 0.00054 -0.01176 0.01657 0.00538 1.27978 D80 -3.04292 -0.00050 -0.02529 -0.00121 -0.02707 -3.06999 D81 -0.49981 0.00109 0.00374 0.04020 0.04425 -0.45556 D82 -1.65859 -0.00097 -0.00313 -0.03601 -0.03795 -1.69653 D83 -0.12939 -0.00015 0.01739 -0.01724 0.00029 -0.12911 D84 3.02901 -0.00035 0.02787 -0.01760 0.01026 3.03926 D85 -0.89063 -0.00103 -0.01515 -0.01554 -0.03016 -0.92079 D86 0.90744 0.00067 -0.00900 0.00945 0.00014 0.90758 D87 -2.74492 0.00028 -0.01036 0.00866 -0.00134 -2.74626 D88 0.02184 -0.00136 -0.03498 -0.04214 -0.07731 -0.05547 D89 1.81991 0.00034 -0.02883 -0.01714 -0.04701 1.77290 D90 -1.83245 -0.00005 -0.03018 -0.01793 -0.04849 -1.88094 D91 -1.85805 -0.00081 -0.00159 -0.00740 -0.00768 -1.86572 D92 -0.05998 0.00090 0.00455 0.01759 0.02262 -0.03736 D93 2.57085 0.00051 0.00320 0.01680 0.02114 2.59199 D94 1.93947 -0.00223 -0.02731 -0.05801 -0.08530 1.85417 D95 -2.54564 -0.00052 -0.02117 -0.03302 -0.05500 -2.60065 D96 0.08518 -0.00091 -0.02252 -0.03381 -0.05648 0.02870 D97 1.91702 -0.00050 0.01326 -0.01943 -0.00834 1.90868 D98 -1.26520 0.00220 -0.02880 0.10940 0.07932 -1.18588 D99 -0.01629 -0.00114 0.00619 -0.02838 -0.02255 -0.03884 D100 3.08467 0.00156 -0.03587 0.10046 0.06510 -3.13341 D101 -2.67837 -0.00146 0.00596 -0.03674 -0.03154 -2.70991 D102 0.42259 0.00124 -0.03610 0.09210 0.05611 0.47870 D103 0.09221 0.00090 -0.01397 0.02853 0.01443 0.10664 D104 -3.01348 -0.00149 0.02340 -0.08548 -0.06274 -3.07622 Item Value Threshold Converged? Maximum Force 0.005588 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.142620 0.001800 NO RMS Displacement 0.039564 0.001200 NO Predicted change in Energy=-3.010894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837681 -1.279909 0.137841 2 1 0 -2.776689 -1.771478 0.383695 3 1 0 -1.170048 -1.466956 0.962507 4 6 0 -2.098171 0.259192 0.009699 5 1 0 -1.701239 0.784717 0.868654 6 1 0 -3.166366 0.442573 -0.015784 7 6 0 -1.338399 -1.889352 -1.164726 8 1 0 -1.127045 -2.943022 -1.147766 9 6 0 -1.655674 -1.287224 -2.371851 10 1 0 -1.626972 -1.867620 -3.275859 11 6 0 -1.725575 0.093740 -2.442198 12 1 0 -1.708469 0.576712 -3.401281 13 6 0 -1.539476 0.827298 -1.286565 14 1 0 -1.432058 1.895522 -1.334296 15 6 0 1.010870 -1.530010 0.335562 16 6 0 0.716863 -1.099507 -1.057768 17 6 0 0.627511 0.282634 -1.058671 18 6 0 0.809021 0.753174 0.330439 19 8 0 0.951271 -0.395749 1.124163 20 1 0 1.086296 -1.701881 -1.859944 21 1 0 0.890966 0.929710 -1.865542 22 8 0 1.233331 -2.609486 0.791806 23 8 0 0.803457 1.843449 0.803583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088035 0.000000 3 H 1.077401 1.734662 0.000000 4 C 1.566241 2.173449 2.179184 0.000000 5 H 2.194399 2.815300 2.315384 1.082375 0.000000 6 H 2.180815 2.283299 2.930638 1.084120 1.745248 7 C 1.522295 2.116643 2.175289 2.563741 3.378895 8 H 2.218949 2.537561 2.575631 3.540761 4.276878 9 C 2.516294 3.014003 3.374327 2.873846 3.846543 10 H 3.470324 3.837112 4.281712 3.942112 4.921117 11 C 2.925078 3.545356 3.786344 2.485559 3.382275 12 H 3.998640 4.580517 4.848621 3.447821 4.275005 13 C 2.560895 3.327778 3.233946 1.521573 2.161701 14 H 3.523504 4.266898 4.080467 2.219821 2.481801 15 C 2.866336 3.795553 2.270119 3.601884 3.605230 16 C 2.826255 3.838524 2.788721 3.303024 3.620582 17 C 3.154418 4.229465 3.221404 2.927680 3.064269 18 C 3.342986 4.385661 3.040593 2.966254 2.567504 19 O 3.087527 4.042105 2.381935 3.312111 2.914549 20 H 3.566349 4.467820 3.621120 4.181172 4.625880 21 H 4.042459 5.080077 4.241421 3.591805 3.770461 22 O 3.409774 4.116925 2.666598 4.465413 4.487562 23 O 4.144175 5.105041 3.857299 3.399937 2.720045 6 7 8 9 10 6 H 0.000000 7 C 3.177956 0.000000 8 H 4.111261 1.074793 0.000000 9 C 3.290204 1.385775 2.125912 0.000000 10 H 4.281917 2.130875 2.436226 1.074669 0.000000 11 C 2.843422 2.390500 3.354954 1.384520 2.133458 12 H 3.688502 3.349716 4.219587 2.129969 2.448904 13 C 2.099920 2.726805 3.795350 2.379612 3.350751 14 H 2.618656 3.789828 4.851735 3.355055 4.238973 15 C 4.632907 2.810525 2.961003 3.807819 4.484924 16 C 4.306182 2.204404 2.608954 2.718636 3.317150 17 C 3.937854 2.931479 3.673045 3.066240 3.823899 18 C 4.002505 3.718854 4.426659 4.188116 5.080158 19 O 4.353987 3.565452 3.996205 4.451180 5.307912 20 H 5.107322 2.529352 2.635623 2.819997 3.064980 21 H 4.485627 3.661738 4.425565 3.414165 4.019212 22 O 5.415219 3.310651 3.073200 4.483688 5.027683 23 O 4.288742 4.732398 5.517690 5.092330 6.026679 11 12 13 14 15 11 C 0.000000 12 H 1.073962 0.000000 13 C 1.381387 2.136206 0.000000 14 H 2.135420 2.467405 1.074671 0.000000 15 C 4.223819 5.079082 3.833075 4.526653 0.000000 16 C 3.050572 3.766165 2.975902 3.696556 1.487663 17 C 2.736210 3.321311 2.245981 2.630437 2.318734 18 C 3.813994 4.504956 2.852304 3.016411 2.292095 19 O 4.485983 5.338496 3.675769 4.119976 1.382748 20 H 3.386722 3.921532 3.690554 4.422637 2.203514 21 H 2.806718 3.039764 2.500550 2.571275 3.302947 22 O 5.149887 6.032249 4.880530 5.649752 1.192860 23 O 4.471307 5.059178 3.300094 3.093666 3.412080 16 17 18 19 20 16 C 0.000000 17 C 1.385026 0.000000 18 C 2.316903 1.477830 0.000000 19 O 2.304570 2.308633 1.403659 0.000000 20 H 1.069028 2.188794 3.301811 3.260231 0.000000 21 H 2.191012 1.067313 2.204589 3.270904 2.638836 22 O 2.442888 3.486494 3.420582 2.256246 2.806625 23 O 3.483262 2.436204 1.188526 2.266854 4.443392 21 22 23 21 H 0.000000 22 O 4.438989 0.000000 23 O 2.822553 4.473651 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 0.786217 0.718309 1.458114 2 1 0 1.344643 1.156323 2.282811 3 1 0 -0.256705 0.876178 1.677622 4 6 0 1.087836 -0.817886 1.410785 5 1 0 0.240077 -1.383147 1.775919 6 1 0 1.927598 -1.039978 2.059470 7 6 0 1.227638 1.430734 0.187295 8 1 0 1.041016 2.488332 0.144406 9 6 0 2.251034 0.897549 -0.580003 10 1 0 2.799711 1.536788 -1.247267 11 6 0 2.367187 -0.477465 -0.692872 12 1 0 2.973420 -0.895337 -1.474703 13 6 0 1.494419 -1.277735 0.018516 14 1 0 1.455851 -2.335610 -0.166771 15 6 0 -1.533136 1.063802 -0.190255 16 6 0 -0.410724 0.714875 -1.102167 17 6 0 -0.324010 -0.666623 -1.149511 18 6 0 -1.345869 -1.220160 -0.236613 19 8 0 -1.977272 -0.121293 0.366777 20 1 0 -0.189371 1.382385 -1.907309 21 1 0 -0.002413 -1.248693 -1.984333 22 8 0 -2.009522 2.118678 0.098200 23 8 0 -1.630379 -2.338590 0.047576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2112547 0.8977216 0.6836478 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3400240425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.602405255 A.U. after 14 cycles Convg = 0.4463D-08 -V/T = 2.0021 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 -0.006787590 0.004024242 0.001661046 2 1 0.001883440 0.001385752 -0.001399537 3 1 -0.002891202 -0.003192616 -0.001244076 4 6 0.005335304 -0.002602416 0.000279000 5 1 -0.000963348 0.000066472 -0.001574650 6 1 -0.000123864 -0.000355594 0.000528063 7 6 0.009562761 0.005649235 0.000891269 8 1 0.000206879 0.000686586 0.001478466 9 6 -0.000222674 -0.002631364 0.000468743 10 1 0.000537158 0.001008667 0.000830923 11 6 0.000843587 0.000836946 -0.000488071 12 1 -0.000503637 0.000053236 0.000706099 13 6 0.007839139 -0.003309136 0.001290608 14 1 -0.000469230 -0.000861503 -0.000331369 15 6 0.001584435 -0.004832633 -0.003574163 16 6 -0.003223042 -0.008144235 -0.001917137 17 6 -0.008503946 0.006033311 -0.004459216 18 6 -0.003654043 -0.007210231 0.001737384 19 8 0.000829398 0.007632716 0.003480102 20 1 -0.002704243 0.002093583 0.001154861 21 1 -0.000361464 -0.001770289 0.001531542 22 8 0.000278522 0.000962651 -0.002188349 23 8 0.001507659 0.004476619 0.001138462 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562761 RMS 0.003363015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008751980 RMS 0.001327159 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -3.23D-03 DEPred=-3.01D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 6.13D-01 DXNew= 3.9473D+00 1.8403D+00 Trust test= 1.07D+00 RLast= 6.13D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01117 0.01532 0.02002 0.02031 Eigenvalues --- 0.02480 0.02540 0.02750 0.02959 0.03453 Eigenvalues --- 0.03513 0.03585 0.03827 0.03966 0.04149 Eigenvalues --- 0.04278 0.04535 0.04961 0.05126 0.05467 Eigenvalues --- 0.05996 0.06463 0.07281 0.07467 0.07598 Eigenvalues --- 0.08457 0.09430 0.09599 0.10569 0.10761 Eigenvalues --- 0.12253 0.13284 0.14451 0.15391 0.15692 Eigenvalues --- 0.17783 0.22154 0.23865 0.25081 0.25861 Eigenvalues --- 0.27257 0.29049 0.29580 0.32971 0.33440 Eigenvalues --- 0.33901 0.34333 0.35052 0.35079 0.35101 Eigenvalues --- 0.35220 0.35673 0.37579 0.38607 0.44382 Eigenvalues --- 0.48370 0.48820 0.51264 0.55807 1.06030 Eigenvalues --- 1.077951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25007761D-03 EMin= 5.04899126D-03 Quartic linear search produced a step of 0.35470. Iteration 1 RMS(Cart)= 0.02772620 RMS(Int)= 0.00070304 Iteration 2 RMS(Cart)= 0.00052917 RMS(Int)= 0.00054251 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00054251 Iteration 1 RMS(Cart)= 0.00010032 RMS(Int)= 0.00005594 Iteration 2 RMS(Cart)= 0.00003863 RMS(Int)= 0.00006223 Iteration 3 RMS(Cart)= 0.00001499 RMS(Int)= 0.00006755 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00006994 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.00007091 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00007130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05609 -0.00257 -0.00050 -0.00255 -0.00306 2.05303 R2 2.03599 -0.00165 0.00635 -0.00154 0.00544 2.04143 R3 2.95977 -0.00356 0.00048 -0.00702 -0.00593 2.95383 R4 2.87672 -0.00033 0.00154 -0.00398 -0.00232 2.87440 R5 4.28990 0.00162 0.06370 0.04835 0.11265 4.40256 R6 5.26992 -0.00042 0.09108 0.05178 0.14170 5.41162 R7 2.04539 -0.00157 -0.00047 -0.00288 -0.00335 2.04204 R8 2.04869 0.00005 -0.00092 0.00147 0.00055 2.04924 R9 2.87536 -0.00097 0.00055 -0.00671 -0.00620 2.86916 R10 2.03106 -0.00061 -0.00075 0.00090 0.00016 2.03122 R11 2.61874 -0.00188 -0.00073 -0.00251 -0.00301 2.61573 R12 4.16572 -0.00765 0.00000 0.00000 0.00000 4.16572 R13 2.03083 -0.00123 0.00018 -0.00212 -0.00194 2.02889 R14 2.61636 -0.00100 -0.00186 0.00412 0.00237 2.61873 R15 2.02949 -0.00061 -0.00036 -0.00065 -0.00101 2.02849 R16 2.61044 -0.00170 -0.00214 0.00045 -0.00182 2.60862 R17 2.03083 -0.00089 -0.00005 -0.00143 -0.00147 2.02936 R18 4.24429 -0.00875 0.00000 0.00000 0.00000 4.24429 R19 2.81128 -0.00162 0.00273 -0.00702 -0.00435 2.80693 R20 2.61301 0.00643 -0.00446 0.01141 0.00662 2.61963 R21 2.25418 -0.00166 0.00146 -0.00167 -0.00021 2.25397 R22 2.61732 0.00205 -0.00133 0.00150 0.00001 2.61733 R23 2.02017 -0.00298 -0.00215 -0.00327 -0.00542 2.01475 R24 2.79269 0.00208 -0.00909 0.00413 -0.00494 2.78775 R25 2.01693 -0.00232 -0.00065 -0.00295 -0.00359 2.01334 R26 2.65253 -0.00224 -0.00378 -0.00079 -0.00506 2.64747 R27 2.24599 0.00455 -0.00010 0.00360 0.00350 2.24949 A1 1.85814 -0.00007 -0.00421 0.00099 -0.00430 1.85384 A2 1.89538 0.00045 0.00107 0.00211 0.00281 1.89820 A3 1.87081 0.00053 -0.00397 -0.00458 -0.00734 1.86346 A4 1.91377 0.00081 0.01031 0.01562 0.02758 1.94135 A5 1.96297 -0.00109 -0.00243 -0.01733 -0.02008 1.94289 A6 1.95838 -0.00056 -0.00111 0.00309 0.00040 1.95878 A7 1.97007 -0.00113 -0.03248 -0.01664 -0.04863 1.92145 A8 1.41203 -0.00092 -0.02122 -0.00975 -0.03146 1.38057 A9 1.92965 0.00052 -0.00009 0.01308 0.01318 1.94282 A10 1.90924 -0.00068 -0.00612 -0.00574 -0.01187 1.89737 A11 1.95576 0.00064 0.00101 0.00252 0.00314 1.95890 A12 1.87325 -0.00010 0.00037 -0.00666 -0.00632 1.86693 A13 1.93921 -0.00033 0.00195 -0.00065 0.00127 1.94048 A14 1.85314 -0.00013 0.00281 -0.00390 -0.00096 1.85218 A15 2.03026 -0.00043 -0.00178 -0.00636 -0.00811 2.02215 A16 2.09014 0.00014 -0.00208 -0.00085 -0.00296 2.08718 A17 1.69192 0.00183 0.01920 0.01383 0.03230 1.72423 A18 2.07686 0.00005 -0.00083 0.00585 0.00475 2.08161 A19 1.73874 -0.00015 -0.00145 -0.00484 -0.00542 1.73332 A20 1.67100 -0.00107 -0.00633 -0.00569 -0.01216 1.65884 A21 2.08515 0.00028 0.00114 0.00109 0.00226 2.08741 A22 2.08198 0.00006 -0.00113 -0.00354 -0.00472 2.07726 A23 2.09127 -0.00032 -0.00023 0.00119 0.00095 2.09222 A24 2.08648 0.00074 -0.00217 0.00335 0.00133 2.08781 A25 2.07186 -0.00067 -0.00017 -0.00048 -0.00109 2.07077 A26 2.10149 -0.00004 0.00061 -0.00230 -0.00156 2.09993 A27 2.05439 0.00028 0.00183 0.00794 0.00977 2.06416 A28 2.03272 0.00004 -0.00016 -0.00179 -0.00173 2.03098 A29 1.74902 0.00083 -0.00597 -0.01326 -0.02025 1.72877 A30 2.09920 -0.00043 -0.00171 -0.00353 -0.00530 2.09390 A31 1.65699 -0.00058 0.00692 0.00466 0.01191 1.66890 A32 1.72047 -0.00001 -0.00103 0.00268 0.00194 1.72242 A33 1.34724 0.00005 -0.01414 -0.00230 -0.01517 1.33207 A34 1.66963 0.00070 -0.00702 -0.00141 -0.00865 1.66097 A35 1.86320 0.00075 -0.00544 0.00238 -0.00246 1.86074 A36 2.28757 -0.00187 0.00660 -0.00797 -0.00160 2.28597 A37 2.13203 0.00113 -0.00124 0.00563 0.00399 2.13601 A38 0.87251 -0.00031 -0.01305 -0.01471 -0.02802 0.84449 A39 1.65922 -0.00039 -0.01023 -0.00134 -0.01134 1.64789 A40 2.35067 -0.00012 -0.00464 -0.00650 -0.01207 2.33860 A41 1.69715 0.00046 -0.02103 -0.01413 -0.03501 1.66214 A42 1.87274 -0.00046 -0.00297 -0.00117 -0.00485 1.86789 A43 1.65479 -0.00009 -0.00344 -0.00265 -0.00532 1.64947 A44 1.87773 -0.00027 0.00067 0.00306 0.00281 1.88055 A45 2.06172 0.00019 0.00760 0.00789 0.01508 2.07680 A46 2.19458 0.00017 0.00747 -0.00099 0.00576 2.20034 A47 1.88001 0.00013 0.00123 -0.00171 -0.00162 1.87839 A48 1.70789 0.00020 0.00874 0.00239 0.01096 1.71885 A49 1.58522 -0.00022 -0.01054 -0.00293 -0.01262 1.57261 A50 1.88515 -0.00017 0.00096 -0.00313 -0.00160 1.88355 A51 2.20133 -0.00004 0.00544 0.00048 0.00581 2.20713 A52 2.07973 0.00018 -0.00568 0.00430 -0.00166 2.07807 A53 1.85808 0.00132 -0.00084 0.00440 0.00326 1.86135 A54 2.29922 -0.00118 0.00198 -0.00409 -0.00264 2.29659 A55 2.12495 -0.00009 -0.00122 0.00180 0.00004 2.12499 A56 1.93189 -0.00159 0.00477 -0.00531 -0.00067 1.93123 D1 2.62622 0.00017 0.00197 0.01311 0.01362 2.63984 D2 2.68992 -0.00062 0.00056 0.00237 0.00174 2.69166 D3 -1.60970 0.00108 0.00625 0.02423 0.02904 -1.58066 D4 -1.54601 0.00029 0.00485 0.01349 0.01716 -1.52885 D5 0.58226 0.00016 0.01084 0.02747 0.03559 0.61785 D6 0.64595 -0.00063 0.00943 0.01673 0.02371 0.66967 D7 1.84996 0.00015 0.02660 0.02972 0.05613 1.90610 D8 -0.20931 0.00038 0.03000 0.03357 0.06336 -0.14595 D9 -2.25957 0.00059 0.02982 0.04054 0.07022 -2.18935 D10 -0.17383 -0.00046 0.02547 0.01879 0.04420 -0.12963 D11 -2.23310 -0.00023 0.02887 0.02263 0.05143 -2.18167 D12 1.99982 -0.00002 0.02869 0.02961 0.05829 2.05811 D13 -2.36842 0.00076 0.02171 0.02728 0.04910 -2.31931 D14 1.85549 0.00099 0.02511 0.03112 0.05634 1.91183 D15 -0.19477 0.00120 0.02493 0.03810 0.06320 -0.13157 D16 -1.07436 -0.00007 -0.01411 -0.02571 -0.04044 -1.11480 D17 1.62976 -0.00067 -0.02610 -0.02755 -0.05408 1.57568 D18 -2.89587 -0.00079 -0.02236 -0.02606 -0.04955 -2.94543 D19 0.96205 -0.00043 -0.02318 -0.03694 -0.06079 0.90126 D20 -2.61702 -0.00103 -0.03517 -0.03877 -0.07443 -2.69144 D21 -0.85947 -0.00115 -0.03143 -0.03729 -0.06990 -0.92936 D22 3.12954 -0.00064 -0.01221 -0.02717 -0.03943 3.09010 D23 -0.44953 -0.00123 -0.02420 -0.02900 -0.05308 -0.50260 D24 1.30803 -0.00135 -0.02046 -0.02752 -0.04855 1.25948 D25 1.97532 -0.00060 -0.00926 -0.01768 -0.02715 1.94817 D26 -2.18325 0.00042 -0.00931 -0.01155 -0.02063 -2.20388 D27 -0.52535 -0.00092 -0.01383 -0.02337 -0.03759 -0.56295 D28 1.36627 -0.00113 -0.00734 -0.02104 -0.02836 1.33791 D29 -1.35371 -0.00029 0.01167 0.00099 0.01152 -1.34219 D30 0.74064 -0.00037 -0.01177 -0.02964 -0.04183 0.69880 D31 -2.85751 -0.00072 -0.01233 -0.02484 -0.03720 -2.89471 D32 -1.02479 -0.00025 -0.01698 -0.02978 -0.04679 -1.07158 D33 2.90897 0.00054 -0.00968 -0.01111 -0.02114 2.88783 D34 -0.68918 0.00019 -0.01024 -0.00632 -0.01651 -0.70569 D35 1.14354 0.00066 -0.01489 -0.01125 -0.02610 1.11744 D36 -1.34288 0.00018 -0.00666 -0.02161 -0.02855 -1.37143 D37 1.34216 -0.00017 -0.00722 -0.01682 -0.02392 1.31824 D38 -3.10831 0.00030 -0.01186 -0.02175 -0.03351 3.14137 D39 -2.75691 0.00055 0.00656 -0.00226 0.00396 -2.75295 D40 0.62237 0.00050 0.00768 0.00351 0.01082 0.63319 D41 -0.06439 -0.00018 -0.00598 -0.00723 -0.01342 -0.07781 D42 -2.96829 -0.00023 -0.00485 -0.00146 -0.00656 -2.97484 D43 1.75681 -0.00098 -0.01171 -0.01485 -0.02590 1.73091 D44 -1.14709 -0.00103 -0.01059 -0.00909 -0.01904 -1.16613 D45 0.36085 0.00037 0.00963 0.01550 0.02529 0.38614 D46 0.86873 0.00040 0.01771 0.02028 0.03799 0.90672 D47 -1.06880 0.00063 0.02633 0.02268 0.04911 -1.01969 D48 2.94887 0.00066 0.02078 0.02548 0.04700 2.99586 D49 -1.70349 0.00038 0.00706 0.01966 0.02657 -1.67692 D50 -1.19562 0.00041 0.01513 0.02444 0.03928 -1.15634 D51 -3.13315 0.00065 0.02375 0.02684 0.05040 -3.08275 D52 0.88452 0.00067 0.01821 0.02963 0.04828 0.93280 D53 2.47234 0.00064 0.00994 0.01611 0.02583 2.49817 D54 2.98022 0.00067 0.01802 0.02089 0.03854 3.01875 D55 1.04269 0.00091 0.02663 0.02329 0.04965 1.09234 D56 -1.22283 0.00093 0.02109 0.02608 0.04754 -1.17529 D57 2.85790 0.00044 -0.00075 0.00924 0.00854 2.86643 D58 -0.05420 0.00031 0.00807 0.00678 0.01499 -0.03920 D59 -0.04516 0.00031 0.00019 0.01505 0.01524 -0.02992 D60 -2.95725 0.00018 0.00901 0.01258 0.02170 -2.93555 D61 -0.64499 -0.00010 -0.00615 0.00584 0.00005 -0.64494 D62 2.97120 0.00013 -0.00603 0.00023 -0.00592 2.96528 D63 1.17474 0.00059 -0.00874 -0.00503 -0.01434 1.16040 D64 2.72813 -0.00033 0.00308 0.00259 0.00616 2.73429 D65 0.06114 -0.00011 0.00320 -0.00302 0.00019 0.06133 D66 -1.73532 0.00036 0.00049 -0.00828 -0.00823 -1.74355 D67 1.12596 -0.00025 0.02712 0.02452 0.05146 1.17743 D68 -0.82572 -0.00019 0.02235 0.02744 0.04927 -0.77645 D69 -2.91309 -0.00035 0.02888 0.02334 0.05210 -2.86099 D70 -0.95666 -0.00056 0.02459 0.01776 0.04251 -0.91415 D71 -2.90834 -0.00050 0.01982 0.02069 0.04032 -2.86802 D72 1.28748 -0.00067 0.02635 0.01659 0.04315 1.33062 D73 -3.07992 0.00001 0.02497 0.01980 0.04478 -3.03514 D74 1.25159 0.00008 0.02020 0.02272 0.04259 1.29417 D75 -0.83578 -0.00009 0.02673 0.01862 0.04542 -0.79037 D76 -1.83174 0.00041 0.00600 0.00296 0.00947 -1.82228 D77 0.10167 0.00003 -0.00551 -0.00299 -0.00840 0.09328 D78 2.71610 0.00022 0.01979 0.01226 0.03255 2.74866 D79 1.27978 0.00053 0.00191 0.00466 0.00681 1.28659 D80 -3.06999 0.00014 -0.00960 -0.00128 -0.01105 -3.08104 D81 -0.45556 0.00034 0.01570 0.01396 0.02989 -0.42566 D82 -1.69653 0.00084 -0.01346 0.00477 -0.00817 -1.70470 D83 -0.12911 0.00029 0.00010 0.01053 0.01055 -0.11855 D84 3.03926 0.00024 0.00364 0.00929 0.01303 3.05230 D85 -0.92079 0.00000 -0.01070 -0.00484 -0.01524 -0.93602 D86 0.90758 0.00022 0.00005 -0.00417 -0.00419 0.90338 D87 -2.74626 0.00021 -0.00048 0.00028 0.00009 -2.74618 D88 -0.05547 -0.00039 -0.02742 -0.02068 -0.04796 -0.10343 D89 1.77290 -0.00018 -0.01668 -0.02000 -0.03692 1.73598 D90 -1.88094 -0.00018 -0.01720 -0.01556 -0.03264 -1.91358 D91 -1.86572 -0.00061 -0.00272 -0.00558 -0.00796 -1.87369 D92 -0.03736 -0.00040 0.00802 -0.00490 0.00308 -0.03428 D93 2.59199 -0.00040 0.00750 -0.00046 0.00736 2.59934 D94 1.85417 -0.00082 -0.03026 -0.02590 -0.05612 1.79805 D95 -2.60065 -0.00060 -0.01951 -0.02522 -0.04508 -2.64573 D96 0.02870 -0.00061 -0.02003 -0.02078 -0.04080 -0.01210 D97 1.90868 0.00058 -0.00296 0.00889 0.00499 1.91367 D98 -1.18588 -0.00068 0.02813 -0.04440 -0.01690 -1.20278 D99 -0.03884 0.00040 -0.00800 0.01065 0.00276 -0.03607 D100 -3.13341 -0.00086 0.02309 -0.04264 -0.01912 3.13066 D101 -2.70991 0.00047 -0.01119 0.00768 -0.00371 -2.71363 D102 0.47870 -0.00079 0.01990 -0.04562 -0.02560 0.45310 D103 0.10664 -0.00059 0.00512 -0.01348 -0.00841 0.09823 D104 -3.07622 0.00047 -0.02225 0.03308 0.01074 -3.06548 Item Value Threshold Converged? Maximum Force 0.006511 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.106414 0.001800 NO RMS Displacement 0.027695 0.001200 NO Predicted change in Energy=-8.989228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852721 -1.263879 0.144821 2 1 0 -2.807574 -1.739280 0.351107 3 1 0 -1.213458 -1.493952 0.984711 4 6 0 -2.077199 0.277110 0.009747 5 1 0 -1.660016 0.810154 0.852079 6 1 0 -3.143509 0.474408 0.007039 7 6 0 -1.322662 -1.882946 -1.139486 8 1 0 -1.100336 -2.933699 -1.096517 9 6 0 -1.641359 -1.307948 -2.357590 10 1 0 -1.592701 -1.899562 -3.252204 11 6 0 -1.730762 0.072066 -2.446651 12 1 0 -1.722958 0.543119 -3.411170 13 6 0 -1.544190 0.822494 -1.303140 14 1 0 -1.446754 1.889752 -1.371786 15 6 0 1.014331 -1.543387 0.304883 16 6 0 0.729870 -1.081253 -1.077800 17 6 0 0.625132 0.299497 -1.048303 18 6 0 0.791724 0.737548 0.350487 19 8 0 0.944868 -0.423663 1.119178 20 1 0 1.073462 -1.667311 -1.899494 21 1 0 0.881383 0.970828 -1.834911 22 8 0 1.233867 -2.633813 0.735494 23 8 0 0.787284 1.820245 0.845205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086417 0.000000 3 H 1.080281 1.732871 0.000000 4 C 1.563101 2.171590 2.198469 0.000000 5 H 2.199764 2.840330 2.350725 1.080601 0.000000 6 H 2.169507 2.265314 2.924959 1.084413 1.739991 7 C 1.521069 2.108903 2.162280 2.560450 3.366441 8 H 2.212532 2.537107 2.533215 3.533748 4.257546 9 C 2.511707 2.980460 3.374711 2.882126 3.845604 10 H 3.465758 3.805976 4.273148 3.951324 4.918559 11 C 2.918107 3.502563 3.807133 2.489167 3.381035 12 H 3.990884 4.532160 4.871656 3.449482 4.272068 13 C 2.558268 3.300811 3.272548 1.518293 2.158364 14 H 3.522825 4.241469 4.130008 2.215109 2.481247 15 C 2.885088 3.827201 2.329733 3.599844 3.604263 16 C 2.863203 3.871470 2.863704 3.302657 3.607410 17 C 3.163455 4.230653 3.275671 2.902165 3.015646 18 C 3.322815 4.369167 3.066364 2.925547 2.503576 19 O 3.079260 4.049889 2.412877 3.294663 2.894662 20 H 3.592287 4.486962 3.684929 4.165650 4.602270 21 H 4.048281 5.072648 4.291127 3.554886 3.701950 22 O 3.428212 4.157065 2.711235 4.468035 4.499895 23 O 4.119708 5.083045 3.873801 3.359244 2.647567 6 7 8 9 10 6 H 0.000000 7 C 3.191727 0.000000 8 H 4.124025 1.074876 0.000000 9 C 3.320349 1.384185 2.127458 0.000000 10 H 4.320116 2.129970 2.441075 1.073643 0.000000 11 C 2.859777 2.386901 3.354835 1.385771 2.134313 12 H 3.702275 3.347623 4.222978 2.131465 2.451312 13 C 2.096557 2.719423 3.787966 2.379094 3.348252 14 H 2.604483 3.781880 4.843704 3.351860 4.232750 15 C 4.631182 2.768219 2.892872 3.767875 4.424516 16 C 4.312774 2.204405 2.604143 2.704067 3.285117 17 C 3.917524 2.926648 3.665122 3.071659 3.822541 18 C 3.958947 3.682069 4.376274 4.175839 5.061543 19 O 4.331075 3.517493 3.923321 4.422493 5.265597 20 H 5.099478 2.522998 2.640817 2.776553 2.998698 21 H 4.454095 3.672254 4.440469 3.439511 4.045855 22 O 5.417851 3.258096 2.982399 4.426286 4.942706 23 O 4.238506 4.701541 5.471141 5.093308 6.024122 11 12 13 14 15 11 C 0.000000 12 H 1.073429 0.000000 13 C 1.380424 2.133964 0.000000 14 H 2.130723 2.459431 1.073893 0.000000 15 C 4.209057 5.065108 3.837859 4.544734 0.000000 16 C 3.042795 3.754939 2.974286 3.694725 1.485362 17 C 2.749061 3.340063 2.245980 2.631780 2.319226 18 C 3.824890 4.528962 2.863249 3.050342 2.292226 19 O 4.485518 5.345654 3.689978 4.156518 1.386248 20 H 3.344919 3.871839 3.661539 4.391203 2.208649 21 H 2.829364 3.074105 2.487607 2.545413 3.304190 22 O 5.122192 6.002545 4.880542 5.664715 1.192749 23 O 4.498111 5.103831 3.323652 3.148143 3.414311 16 17 18 19 20 16 C 0.000000 17 C 1.385030 0.000000 18 C 2.313411 1.475214 0.000000 19 O 2.303337 2.307198 1.400981 0.000000 20 H 1.066161 2.189488 3.305320 3.267350 0.000000 21 H 2.192535 1.065412 2.199642 3.267304 2.645910 22 O 2.439773 3.486660 3.421958 2.261747 2.811231 23 O 3.481370 2.433997 1.190377 2.266057 4.447282 21 22 23 21 H 0.000000 22 O 4.441246 0.000000 23 O 2.813074 4.477734 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 0.790009 0.667293 1.486444 2 1 0 1.384556 1.076468 2.298473 3 1 0 -0.242158 0.855823 1.743533 4 6 0 1.075297 -0.865687 1.377498 5 1 0 0.225433 -1.447594 1.704323 6 1 0 1.900580 -1.113597 2.035828 7 6 0 1.192142 1.418436 0.226395 8 1 0 0.975726 2.471273 0.218981 9 6 0 2.225238 0.934401 -0.557435 10 1 0 2.749185 1.601674 -1.215414 11 6 0 2.374485 -0.435732 -0.701733 12 1 0 2.992676 -0.822047 -1.489674 13 6 0 1.513322 -1.270813 -0.018646 14 1 0 1.500470 -2.322359 -0.236206 15 6 0 -1.522288 1.071090 -0.191043 16 6 0 -0.412320 0.715047 -1.111643 17 6 0 -0.327001 -0.666655 -1.155585 18 6 0 -1.341210 -1.213560 -0.234428 19 8 0 -1.969898 -0.115925 0.367816 20 1 0 -0.161717 1.384909 -1.902328 21 1 0 -0.010138 -1.255358 -1.985120 22 8 0 -1.984866 2.130280 0.103556 23 8 0 -1.635319 -2.333368 0.042210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2094952 0.9037191 0.6871326 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2837079408 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603460211 A.U. after 13 cycles Convg = 0.6713D-08 -V/T = 2.0020 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 -0.001218355 0.000627907 0.001625888 2 1 0.000969304 0.001029961 -0.001134187 3 1 -0.003211363 0.000430468 -0.001138314 4 6 0.001508829 -0.002390508 0.001196448 5 1 -0.000331679 -0.000002390 -0.000722894 6 1 -0.000134655 0.000211445 0.000498448 7 6 0.006523571 0.003104289 -0.001154199 8 1 0.000628867 0.000702511 0.000697718 9 6 0.000013141 -0.000981446 0.000482065 10 1 0.000064493 0.000554508 0.000156866 11 6 0.001141821 0.000048755 -0.000308676 12 1 -0.000422706 0.000090501 0.000357204 13 6 0.007788861 -0.002545919 0.000988064 14 1 -0.000449658 -0.000166474 0.000028329 15 6 0.002010381 -0.003169028 -0.002921761 16 6 -0.006808515 -0.005208474 0.000420998 17 6 -0.008585454 0.003865585 -0.005017755 18 6 0.000351577 -0.003145736 0.002490170 19 8 0.000207343 0.004033319 0.003436599 20 1 -0.000793952 0.001031816 0.000635526 21 1 0.000373769 -0.001405533 0.000130132 22 8 0.000172561 0.001462342 -0.001108800 23 8 0.000201819 0.001822101 0.000362132 ------------------------------------------------------------------- Cartesian Forces: Max 0.008585454 RMS 0.002473185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007686801 RMS 0.000981770 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.05D-03 DEPred=-8.99D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 3.9473D+00 1.2562D+00 Trust test= 1.17D+00 RLast= 4.19D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00449 0.01135 0.01529 0.02010 0.02073 Eigenvalues --- 0.02497 0.02567 0.02780 0.02941 0.03457 Eigenvalues --- 0.03508 0.03614 0.03900 0.03946 0.04071 Eigenvalues --- 0.04207 0.04538 0.05069 0.05119 0.05459 Eigenvalues --- 0.05964 0.06461 0.07293 0.07480 0.07568 Eigenvalues --- 0.08505 0.09451 0.09535 0.10494 0.10792 Eigenvalues --- 0.12222 0.13318 0.14499 0.15331 0.15683 Eigenvalues --- 0.17728 0.22280 0.23593 0.25017 0.25786 Eigenvalues --- 0.27293 0.29114 0.29899 0.32972 0.33354 Eigenvalues --- 0.33763 0.34313 0.35051 0.35077 0.35110 Eigenvalues --- 0.35217 0.35669 0.37234 0.38367 0.43960 Eigenvalues --- 0.44961 0.48714 0.51338 0.55671 1.05950 Eigenvalues --- 1.068161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.33281007D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33973 -0.33973 Iteration 1 RMS(Cart)= 0.01173877 RMS(Int)= 0.00019390 Iteration 2 RMS(Cart)= 0.00011863 RMS(Int)= 0.00016560 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016560 Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00001923 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00002088 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00002163 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05303 -0.00152 -0.00104 -0.00314 -0.00417 2.04886 R2 2.04143 -0.00215 0.00185 -0.00385 -0.00186 2.03958 R3 2.95383 -0.00222 -0.00202 -0.00703 -0.00885 2.94498 R4 2.87440 0.00051 -0.00079 0.00033 -0.00043 2.87397 R5 4.40256 0.00129 0.03827 0.02288 0.06125 4.46381 R6 5.41162 -0.00089 0.04814 0.01216 0.05995 5.47157 R7 2.04204 -0.00069 -0.00114 -0.00129 -0.00243 2.03961 R8 2.04924 0.00017 0.00019 0.00080 0.00099 2.05023 R9 2.86916 0.00041 -0.00211 0.00223 0.00015 2.86931 R10 2.03122 -0.00053 0.00005 -0.00119 -0.00114 2.03008 R11 2.61573 -0.00117 -0.00102 -0.00154 -0.00251 2.61322 R12 4.16572 -0.00639 0.00000 0.00000 0.00000 4.16572 R13 2.02889 -0.00043 -0.00066 -0.00056 -0.00122 2.02767 R14 2.61873 -0.00097 0.00080 -0.00112 -0.00034 2.61839 R15 2.02849 -0.00028 -0.00034 -0.00059 -0.00093 2.02756 R16 2.60862 -0.00075 -0.00062 -0.00027 -0.00095 2.60767 R17 2.02936 -0.00021 -0.00050 0.00001 -0.00049 2.02887 R18 4.24429 -0.00769 0.00000 0.00000 0.00000 4.24429 R19 2.80693 -0.00044 -0.00148 -0.00070 -0.00215 2.80478 R20 2.61963 0.00398 0.00225 0.00822 0.01037 2.63000 R21 2.25397 -0.00171 -0.00007 -0.00099 -0.00106 2.25291 R22 2.61733 0.00087 0.00000 0.00110 0.00111 2.61843 R23 2.01475 -0.00131 -0.00184 -0.00204 -0.00388 2.01087 R24 2.78775 0.00293 -0.00168 0.00606 0.00436 2.79211 R25 2.01334 -0.00089 -0.00122 -0.00107 -0.00230 2.01104 R26 2.64747 -0.00123 -0.00172 -0.00308 -0.00499 2.64248 R27 2.24949 0.00181 0.00119 0.00107 0.00226 2.25175 A1 1.85384 0.00002 -0.00146 0.00784 0.00603 1.85986 A2 1.89820 0.00013 0.00096 -0.00030 0.00059 1.89879 A3 1.86346 0.00013 -0.00249 -0.00353 -0.00564 1.85783 A4 1.94135 -0.00014 0.00937 -0.00893 0.00097 1.94231 A5 1.94289 0.00000 -0.00682 0.00246 -0.00440 1.93848 A6 1.95878 -0.00012 0.00014 0.00294 0.00249 1.96127 A7 1.92145 -0.00090 -0.01652 -0.00357 -0.02006 1.90138 A8 1.38057 -0.00098 -0.01069 -0.00228 -0.01320 1.36738 A9 1.94282 0.00032 0.00448 0.00165 0.00625 1.94908 A10 1.89737 -0.00002 -0.00403 0.00331 -0.00068 1.89668 A11 1.95890 -0.00014 0.00107 -0.00189 -0.00113 1.95777 A12 1.86693 -0.00019 -0.00215 -0.00372 -0.00589 1.86103 A13 1.94048 0.00003 0.00043 -0.00185 -0.00139 1.93909 A14 1.85218 -0.00001 -0.00033 0.00259 0.00236 1.85454 A15 2.02215 -0.00037 -0.00276 -0.00264 -0.00529 2.01686 A16 2.08718 0.00024 -0.00101 0.00047 -0.00055 2.08663 A17 1.72423 0.00087 0.01097 0.00265 0.01340 1.73762 A18 2.08161 0.00011 0.00161 0.00518 0.00668 2.08829 A19 1.73332 0.00002 -0.00184 -0.00827 -0.00980 1.72352 A20 1.65884 -0.00081 -0.00413 -0.00098 -0.00514 1.65370 A21 2.08741 0.00052 0.00077 0.00376 0.00454 2.09195 A22 2.07726 -0.00027 -0.00160 -0.00249 -0.00412 2.07315 A23 2.09222 -0.00025 0.00032 -0.00112 -0.00078 2.09144 A24 2.08781 0.00029 0.00045 0.00159 0.00211 2.08992 A25 2.07077 -0.00006 -0.00037 0.00091 0.00039 2.07117 A26 2.09993 -0.00020 -0.00053 -0.00130 -0.00177 2.09817 A27 2.06416 0.00017 0.00332 0.00358 0.00684 2.07100 A28 2.03098 -0.00002 -0.00059 -0.00217 -0.00264 2.02835 A29 1.72877 0.00092 -0.00688 -0.00010 -0.00726 1.72151 A30 2.09390 -0.00027 -0.00180 -0.00178 -0.00361 2.09030 A31 1.66890 -0.00062 0.00405 -0.00204 0.00215 1.67105 A32 1.72242 -0.00003 0.00066 0.00303 0.00374 1.72615 A33 1.33207 0.00026 -0.00515 0.00532 0.00044 1.33252 A34 1.66097 0.00062 -0.00294 0.00395 0.00102 1.66199 A35 1.86074 0.00109 -0.00084 -0.00010 -0.00079 1.85995 A36 2.28597 -0.00093 -0.00054 0.00420 0.00359 2.28956 A37 2.13601 -0.00016 0.00135 -0.00386 -0.00262 2.13339 A38 0.84449 0.00007 -0.00952 -0.00174 -0.01131 0.83318 A39 1.64789 -0.00007 -0.00385 0.00259 -0.00125 1.64663 A40 2.33860 -0.00006 -0.00410 -0.00239 -0.00681 2.33179 A41 1.66214 0.00079 -0.01189 0.00301 -0.00880 1.65334 A42 1.86789 0.00012 -0.00165 0.00050 -0.00130 1.86658 A43 1.64947 -0.00034 -0.00181 -0.00300 -0.00464 1.64483 A44 1.88055 -0.00030 0.00096 0.00191 0.00261 1.88316 A45 2.07680 0.00009 0.00512 0.00182 0.00692 2.08372 A46 2.20034 -0.00003 0.00196 -0.00347 -0.00172 2.19862 A47 1.87839 0.00008 -0.00055 -0.00167 -0.00250 1.87589 A48 1.71885 0.00031 0.00372 0.00345 0.00714 1.72599 A49 1.57261 0.00005 -0.00429 0.00718 0.00308 1.57569 A50 1.88355 -0.00031 -0.00054 -0.00249 -0.00290 1.88065 A51 2.20713 -0.00012 0.00197 -0.00540 -0.00341 2.20372 A52 2.07807 0.00024 -0.00056 0.00355 0.00285 2.08092 A53 1.86135 0.00098 0.00111 0.00242 0.00350 1.86484 A54 2.29659 -0.00093 -0.00090 -0.00354 -0.00446 2.29212 A55 2.12499 -0.00004 0.00001 0.00102 0.00101 2.12600 A56 1.93123 -0.00149 -0.00023 -0.00217 -0.00244 1.92878 D1 2.63984 -0.00001 0.00463 0.00114 0.00530 2.64514 D2 2.69166 -0.00045 0.00059 0.00038 0.00062 2.69227 D3 -1.58066 0.00008 0.00987 0.00065 0.01015 -1.57051 D4 -1.52885 -0.00035 0.00583 -0.00011 0.00547 -1.52337 D5 0.61785 -0.00019 0.01209 -0.00043 0.01081 0.62866 D6 0.66967 -0.00062 0.00806 -0.00119 0.00613 0.67580 D7 1.90610 0.00013 0.01907 0.01937 0.03839 1.94448 D8 -0.14595 0.00020 0.02153 0.02090 0.04236 -0.10359 D9 -2.18935 0.00031 0.02386 0.01674 0.04055 -2.14880 D10 -0.12963 0.00011 0.01501 0.01514 0.03012 -0.09951 D11 -2.18167 0.00017 0.01747 0.01668 0.03409 -2.14758 D12 2.05811 0.00029 0.01980 0.01251 0.03228 2.09039 D13 -2.31931 0.00031 0.01668 0.01657 0.03329 -2.28602 D14 1.91183 0.00037 0.01914 0.01811 0.03727 1.94909 D15 -0.13157 0.00049 0.02147 0.01395 0.03546 -0.09612 D16 -1.11480 -0.00042 -0.01374 -0.01838 -0.03232 -1.14712 D17 1.57568 -0.00046 -0.01837 -0.01014 -0.02869 1.54699 D18 -2.94543 -0.00082 -0.01683 -0.00956 -0.02675 -2.97218 D19 0.90126 -0.00032 -0.02065 -0.00978 -0.03065 0.87062 D20 -2.69144 -0.00036 -0.02528 -0.00155 -0.02701 -2.71846 D21 -0.92936 -0.00072 -0.02375 -0.00097 -0.02508 -0.95444 D22 3.09010 -0.00060 -0.01340 -0.01745 -0.03088 3.05922 D23 -0.50260 -0.00064 -0.01803 -0.00922 -0.02725 -0.52985 D24 1.25948 -0.00099 -0.01649 -0.00864 -0.02531 1.23416 D25 1.94817 0.00045 -0.00922 -0.00059 -0.00974 1.93843 D26 -2.20388 0.00013 -0.00701 -0.00572 -0.01269 -2.21657 D27 -0.56295 -0.00055 -0.01277 0.00050 -0.01242 -0.57537 D28 1.33791 -0.00033 -0.00963 -0.00080 -0.01046 1.32745 D29 -1.34219 0.00004 0.00391 0.00702 0.01055 -1.33164 D30 0.69880 -0.00012 -0.01421 -0.01151 -0.02586 0.67295 D31 -2.89471 -0.00045 -0.01264 -0.01285 -0.02551 -2.92022 D32 -1.07158 0.00002 -0.01590 -0.01004 -0.02596 -1.09754 D33 2.88783 0.00021 -0.00718 -0.01222 -0.01952 2.86831 D34 -0.70569 -0.00011 -0.00561 -0.01355 -0.01917 -0.72486 D35 1.11744 0.00035 -0.00887 -0.01075 -0.01962 1.09782 D36 -1.37143 -0.00001 -0.00970 -0.01610 -0.02587 -1.39731 D37 1.31824 -0.00034 -0.00813 -0.01744 -0.02553 1.29271 D38 3.14137 0.00013 -0.01138 -0.01463 -0.02598 3.11539 D39 -2.75295 0.00026 0.00134 -0.00095 0.00028 -2.75268 D40 0.63319 0.00028 0.00368 -0.00148 0.00204 0.63524 D41 -0.07781 0.00010 -0.00456 0.00551 0.00089 -0.07692 D42 -2.97484 0.00012 -0.00223 0.00498 0.00265 -2.97219 D43 1.73091 -0.00033 -0.00880 -0.00356 -0.01219 1.71872 D44 -1.16613 -0.00031 -0.00647 -0.00409 -0.01042 -1.17655 D45 0.38614 -0.00017 0.00859 -0.00115 0.00747 0.39361 D46 0.90672 0.00001 0.01291 -0.00031 0.01259 0.91931 D47 -1.01969 0.00002 0.01668 -0.00354 0.01322 -1.00647 D48 2.99586 0.00016 0.01597 0.00152 0.01772 3.01358 D49 -1.67692 -0.00002 0.00903 0.00308 0.01207 -1.66485 D50 -1.15634 0.00015 0.01334 0.00393 0.01719 -1.13915 D51 -3.08275 0.00017 0.01712 0.00070 0.01782 -3.06493 D52 0.93280 0.00031 0.01640 0.00575 0.02232 0.95512 D53 2.49817 0.00006 0.00878 -0.00037 0.00831 2.50648 D54 3.01875 0.00024 0.01309 0.00047 0.01343 3.03218 D55 1.09234 0.00025 0.01687 -0.00276 0.01406 1.10641 D56 -1.17529 0.00039 0.01615 0.00230 0.01856 -1.15673 D57 2.86643 0.00030 0.00290 0.00999 0.01292 2.87936 D58 -0.03920 0.00018 0.00509 0.00452 0.00966 -0.02955 D59 -0.02992 0.00021 0.00518 0.00876 0.01393 -0.01599 D60 -2.93555 0.00010 0.00737 0.00329 0.01066 -2.92489 D61 -0.64494 -0.00023 0.00002 0.00127 0.00141 -0.64354 D62 2.96528 0.00003 -0.00201 0.00269 0.00066 2.96594 D63 1.16040 0.00052 -0.00487 0.00080 -0.00420 1.15620 D64 2.73429 -0.00042 0.00209 -0.00465 -0.00242 2.73188 D65 0.06133 -0.00015 0.00007 -0.00323 -0.00316 0.05817 D66 -1.74355 0.00033 -0.00280 -0.00512 -0.00802 -1.75157 D67 1.17743 -0.00046 0.01748 -0.00345 0.01389 1.19132 D68 -0.77645 -0.00027 0.01674 -0.00164 0.01490 -0.76155 D69 -2.86099 -0.00054 0.01770 -0.00678 0.01082 -2.85017 D70 -0.91415 -0.00068 0.01444 -0.00663 0.00780 -0.90634 D71 -2.86802 -0.00048 0.01370 -0.00483 0.00882 -2.85921 D72 1.33062 -0.00076 0.01466 -0.00996 0.00473 1.33535 D73 -3.03514 -0.00025 0.01521 -0.00494 0.01022 -3.02491 D74 1.29417 -0.00006 0.01447 -0.00314 0.01123 1.30541 D75 -0.79037 -0.00033 0.01543 -0.00827 0.00715 -0.78322 D76 -1.82228 0.00001 0.00322 -0.00297 0.00040 -1.82188 D77 0.09328 0.00037 -0.00285 -0.00091 -0.00373 0.08955 D78 2.74866 -0.00007 0.01106 -0.00154 0.00969 2.75835 D79 1.28659 -0.00001 0.00231 0.00531 0.00768 1.29427 D80 -3.08104 0.00036 -0.00376 0.00737 0.00355 -3.07749 D81 -0.42566 -0.00008 0.01016 0.00674 0.01697 -0.40869 D82 -1.70470 0.00073 -0.00278 -0.00173 -0.00427 -1.70898 D83 -0.11855 -0.00028 0.00359 -0.00343 0.00011 -0.11844 D84 3.05230 -0.00024 0.00443 -0.01101 -0.00651 3.04579 D85 -0.93602 0.00021 -0.00518 0.00777 0.00268 -0.93335 D86 0.90338 0.00046 -0.00142 0.00992 0.00848 0.91187 D87 -2.74618 0.00013 0.00003 0.00227 0.00236 -2.74382 D88 -0.10343 0.00024 -0.01629 0.00672 -0.00952 -0.11295 D89 1.73598 0.00049 -0.01254 0.00888 -0.00371 1.73227 D90 -1.91358 0.00016 -0.01109 0.00122 -0.00984 -1.92342 D91 -1.87369 -0.00057 -0.00271 0.00245 -0.00018 -1.87387 D92 -0.03428 -0.00032 0.00105 0.00461 0.00563 -0.02865 D93 2.59934 -0.00065 0.00250 -0.00305 -0.00050 2.59884 D94 1.79805 -0.00013 -0.01907 0.00108 -0.01794 1.78011 D95 -2.64573 0.00012 -0.01531 0.00324 -0.01213 -2.65786 D96 -0.01210 -0.00021 -0.01386 -0.00442 -0.01826 -0.03036 D97 1.91367 0.00019 0.00169 -0.00807 -0.00664 1.90704 D98 -1.20278 -0.00013 -0.00574 -0.00321 -0.00913 -1.21191 D99 -0.03607 0.00007 0.00094 -0.00693 -0.00598 -0.04205 D100 3.13066 -0.00025 -0.00650 -0.00208 -0.00847 3.12219 D101 -2.71363 0.00048 -0.00126 0.00293 0.00162 -2.71201 D102 0.45310 0.00016 -0.00870 0.00779 -0.00088 0.45223 D103 0.09823 0.00001 -0.00286 0.00627 0.00341 0.10164 D104 -3.06548 0.00028 0.00365 0.00191 0.00552 -3.05996 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.056964 0.001800 NO RMS Displacement 0.011739 0.001200 NO Predicted change in Energy=-2.244287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865888 -1.261166 0.142674 2 1 0 -2.828525 -1.726651 0.322014 3 1 0 -1.243602 -1.504954 0.990146 4 6 0 -2.068950 0.278615 0.014211 5 1 0 -1.634961 0.808860 0.848124 6 1 0 -3.132715 0.491252 0.030762 7 6 0 -1.318829 -1.881381 -1.133655 8 1 0 -1.084624 -2.928270 -1.076795 9 6 0 -1.633305 -1.316123 -2.355902 10 1 0 -1.573055 -1.907385 -3.249269 11 6 0 -1.732533 0.062879 -2.447429 12 1 0 -1.733762 0.533650 -3.411569 13 6 0 -1.548343 0.817034 -1.306595 14 1 0 -1.459642 1.884352 -1.381770 15 6 0 1.014162 -1.546153 0.296946 16 6 0 0.732373 -1.075575 -1.082211 17 6 0 0.623092 0.305275 -1.046979 18 6 0 0.792789 0.734974 0.356454 19 8 0 0.943757 -0.426424 1.120465 20 1 0 1.065464 -1.655290 -1.910041 21 1 0 0.880586 0.977307 -1.830935 22 8 0 1.238930 -2.636360 0.723845 23 8 0 0.793307 1.818063 0.853209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084209 0.000000 3 H 1.079297 1.734223 0.000000 4 C 1.558416 2.166285 2.194258 0.000000 5 H 2.199089 2.851351 2.350971 1.079314 0.000000 6 H 2.165257 2.257533 2.911014 1.084934 1.735576 7 C 1.520840 2.102877 2.158214 2.558488 3.356305 8 H 2.208328 2.538059 2.514627 3.527507 4.239613 9 C 2.509979 2.961134 3.373954 2.889708 3.844651 10 H 3.465347 3.789845 4.271198 3.959143 4.916345 11 C 2.911960 3.474684 3.809735 2.493871 3.380338 12 H 3.983901 4.499679 4.875578 3.451574 4.269718 13 C 2.553454 3.280483 3.280170 1.518373 2.156476 14 H 3.518984 4.220908 4.142470 2.213236 2.481905 15 C 2.898225 3.847005 2.362144 3.593787 3.587163 16 C 2.878497 3.882748 2.895429 3.298997 3.589089 17 C 3.172386 4.232791 3.303234 2.893774 2.990622 18 C 3.331492 4.378892 3.092852 2.918038 2.478138 19 O 3.089818 4.069180 2.442284 3.285922 2.872261 20 H 3.600250 4.488909 3.710185 4.155393 4.579499 21 H 4.055738 5.069919 4.316514 3.548591 3.678819 22 O 3.445115 4.187269 2.741161 4.465729 4.488233 23 O 4.130112 5.095570 3.900024 3.356536 2.629639 6 7 8 9 10 6 H 0.000000 7 C 3.205532 0.000000 8 H 4.136966 1.074273 0.000000 9 C 3.348283 1.382859 2.129831 0.000000 10 H 4.352540 2.130993 2.449574 1.072999 0.000000 11 C 2.878445 2.382709 3.353416 1.385594 2.133148 12 H 3.715981 3.345660 4.225807 2.132179 2.451698 13 C 2.098783 2.713674 3.780892 2.378785 3.346199 14 H 2.595217 3.776524 4.836836 3.349945 4.228202 15 C 4.628008 2.757145 2.863968 3.754943 4.404523 16 C 4.316545 2.204405 2.594992 2.697514 3.271551 17 C 3.911802 2.925754 3.656910 3.071406 3.816937 18 C 3.946525 3.677590 4.358696 4.177296 5.057719 19 O 4.318241 3.509594 3.898911 4.417911 5.255679 20 H 5.098928 2.517687 2.633942 2.756298 2.969658 21 H 4.450702 3.673653 4.436700 3.443118 4.043943 22 O 5.419741 3.249990 2.954051 4.413343 4.921819 23 O 4.224984 4.700493 5.457033 5.099996 6.025692 11 12 13 14 15 11 C 0.000000 12 H 1.072937 0.000000 13 C 1.379919 2.132042 0.000000 14 H 2.127878 2.453492 1.073633 0.000000 15 C 4.202965 5.062584 3.836982 4.550403 0.000000 16 C 3.039023 3.754642 2.972202 3.695381 1.484224 17 C 2.751179 3.346371 2.245980 2.635024 2.320961 18 C 3.832848 4.541144 2.872868 3.068541 2.292616 19 O 4.486849 5.350718 3.694235 4.168597 1.391738 20 H 3.327113 3.857682 3.648085 4.379989 2.210279 21 H 2.836307 3.087078 2.490044 2.549735 3.303569 22 O 5.115903 5.998960 4.880319 5.670340 1.192189 23 O 4.511624 5.120949 3.339182 3.174162 3.417039 16 17 18 19 20 16 C 0.000000 17 C 1.385616 0.000000 18 C 2.313330 1.477519 0.000000 19 O 2.306049 2.309984 1.398338 0.000000 20 H 1.064107 2.187324 3.305256 3.272444 0.000000 21 H 2.190178 1.064197 2.202522 3.268824 2.640266 22 O 2.440182 3.488308 3.420513 2.264564 2.816016 23 O 3.481767 2.434793 1.191574 2.265344 4.446775 21 22 23 21 H 0.000000 22 O 4.440034 0.000000 23 O 2.814092 4.478526 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 0.807404 0.652314 1.495337 2 1 0 1.428360 1.046915 2.291711 3 1 0 -0.215403 0.856954 1.772591 4 6 0 1.064116 -0.879763 1.370826 5 1 0 0.204160 -1.454396 1.679356 6 1 0 1.874923 -1.151480 2.038542 7 6 0 1.193493 1.408378 0.233490 8 1 0 0.964404 2.457939 0.233679 9 6 0 2.222405 0.932895 -0.558693 10 1 0 2.739139 1.600606 -1.220868 11 6 0 2.373695 -0.436647 -0.704756 12 1 0 2.995622 -0.822836 -1.489140 13 6 0 1.512811 -1.274005 -0.025133 14 1 0 1.505278 -2.324489 -0.246750 15 6 0 -1.511372 1.081785 -0.189459 16 6 0 -0.408607 0.715679 -1.112928 17 6 0 -0.330459 -0.667068 -1.155801 18 6 0 -1.351670 -1.204841 -0.233309 19 8 0 -1.969388 -0.106262 0.372412 20 1 0 -0.143582 1.381387 -1.899641 21 1 0 -0.020276 -1.254546 -1.987168 22 8 0 -1.969889 2.142365 0.104220 23 8 0 -1.656163 -2.324656 0.037148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2087640 0.9034341 0.6873008 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2497753569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603745996 A.U. after 12 cycles Convg = 0.8570D-08 -V/T = 2.0020 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 0.000913677 -0.000122176 0.000619624 2 1 -0.000054351 0.000137980 -0.000206832 3 1 -0.002537610 0.000194251 -0.000093862 4 6 -0.000116227 -0.000588244 -0.000016023 5 1 0.000209637 0.000110197 -0.000012717 6 1 0.000083557 0.000223133 -0.000017243 7 6 0.006749256 0.002049140 -0.000948961 8 1 0.000288001 0.000108268 -0.000070708 9 6 -0.000232716 -0.000338595 0.000342688 10 1 -0.000079890 -0.000010589 -0.000033820 11 6 0.000415384 0.000134991 -0.000151726 12 1 -0.000066804 0.000075921 -0.000014783 13 6 0.007734708 -0.001462570 0.001539473 14 1 -0.000285244 0.000119944 0.000133824 15 6 0.003013993 -0.000612013 -0.001214124 16 6 -0.008591849 -0.003329047 0.001858291 17 6 -0.008100189 0.001873747 -0.003095149 18 6 0.000457158 -0.000298105 0.001707284 19 8 -0.000174903 0.001143725 0.001242633 20 1 0.000253772 -0.000105551 0.000011150 21 1 0.000466559 -0.000487842 -0.000345682 22 8 -0.000367879 0.000980353 -0.001037104 23 8 0.000021960 0.000203080 -0.000196230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008591849 RMS 0.002122914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007327952 RMS 0.000799240 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.86D-04 DEPred=-2.24D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 3.9473D+00 6.0826D-01 Trust test= 1.27D+00 RLast= 2.03D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00407 0.01105 0.01518 0.02019 0.02087 Eigenvalues --- 0.02495 0.02558 0.02787 0.02976 0.03356 Eigenvalues --- 0.03499 0.03658 0.03805 0.03976 0.04096 Eigenvalues --- 0.04156 0.04532 0.05084 0.05139 0.05464 Eigenvalues --- 0.05927 0.06470 0.07202 0.07362 0.07542 Eigenvalues --- 0.08499 0.09458 0.09501 0.10349 0.10760 Eigenvalues --- 0.11976 0.12847 0.14779 0.15324 0.15677 Eigenvalues --- 0.17695 0.22331 0.23289 0.24819 0.25547 Eigenvalues --- 0.27467 0.29144 0.29609 0.32983 0.33430 Eigenvalues --- 0.33853 0.34346 0.35048 0.35078 0.35109 Eigenvalues --- 0.35223 0.35677 0.37127 0.38117 0.42327 Eigenvalues --- 0.44989 0.48757 0.51277 0.55859 1.05848 Eigenvalues --- 1.063801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.73379539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49421 -0.56325 0.06904 Iteration 1 RMS(Cart)= 0.00676996 RMS(Int)= 0.00004414 Iteration 2 RMS(Cart)= 0.00004553 RMS(Int)= 0.00001914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001914 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04886 -0.00005 -0.00185 0.00126 -0.00059 2.04827 R2 2.03958 -0.00136 -0.00129 -0.00176 -0.00305 2.03653 R3 2.94498 -0.00010 -0.00397 0.00134 -0.00262 2.94237 R4 2.87397 0.00076 -0.00005 0.00189 0.00183 2.87581 R5 4.46381 0.00092 0.02249 0.02397 0.04645 4.51026 R6 5.47157 -0.00093 0.01985 0.01131 0.03115 5.50271 R7 2.03961 0.00013 -0.00097 0.00086 -0.00011 2.03949 R8 2.05023 -0.00004 0.00045 -0.00037 0.00008 2.05031 R9 2.86931 -0.00003 0.00050 -0.00143 -0.00090 2.86841 R10 2.03008 -0.00005 -0.00057 0.00024 -0.00033 2.02975 R11 2.61322 -0.00055 -0.00103 0.00038 -0.00066 2.61257 R12 4.16572 -0.00596 0.00000 0.00000 -0.00001 4.16572 R13 2.02767 0.00003 -0.00047 0.00034 -0.00013 2.02754 R14 2.61839 -0.00022 -0.00033 0.00122 0.00088 2.61927 R15 2.02756 0.00005 -0.00039 0.00025 -0.00014 2.02741 R16 2.60767 -0.00003 -0.00035 0.00070 0.00035 2.60802 R17 2.02887 0.00009 -0.00014 0.00035 0.00021 2.02908 R18 4.24429 -0.00733 0.00000 0.00000 0.00000 4.24429 R19 2.80478 -0.00059 -0.00076 -0.00414 -0.00489 2.79988 R20 2.63000 0.00127 0.00467 0.00097 0.00564 2.63564 R21 2.25291 -0.00134 -0.00051 -0.00157 -0.00207 2.25084 R22 2.61843 0.00060 0.00055 -0.00031 0.00025 2.61869 R23 2.01087 0.00013 -0.00154 0.00126 -0.00029 2.01058 R24 2.79211 0.00160 0.00249 0.00357 0.00606 2.79817 R25 2.01104 0.00006 -0.00089 0.00060 -0.00028 2.01076 R26 2.64248 -0.00046 -0.00212 0.00120 -0.00094 2.64153 R27 2.25175 0.00010 0.00088 -0.00037 0.00050 2.25225 A1 1.85986 -0.00024 0.00328 -0.00064 0.00264 1.86250 A2 1.89879 0.00029 0.00010 0.00051 0.00064 1.89943 A3 1.85783 0.00011 -0.00228 0.00052 -0.00175 1.85607 A4 1.94231 -0.00017 -0.00143 0.00083 -0.00058 1.94174 A5 1.93848 0.00032 -0.00079 -0.00035 -0.00111 1.93738 A6 1.96127 -0.00028 0.00120 -0.00086 0.00028 1.96155 A7 1.90138 -0.00117 -0.00656 -0.00427 -0.01085 1.89054 A8 1.36738 -0.00121 -0.00435 -0.00271 -0.00707 1.36031 A9 1.94908 -0.00003 0.00218 -0.00064 0.00157 1.95065 A10 1.89668 0.00024 0.00048 0.00159 0.00208 1.89876 A11 1.95777 -0.00004 -0.00077 0.00232 0.00148 1.95925 A12 1.86103 0.00000 -0.00248 0.00001 -0.00248 1.85855 A13 1.93909 0.00005 -0.00078 -0.00158 -0.00232 1.93676 A14 1.85454 -0.00021 0.00123 -0.00179 -0.00054 1.85401 A15 2.01686 -0.00016 -0.00206 0.00243 0.00041 2.01727 A16 2.08663 0.00010 -0.00007 -0.00268 -0.00276 2.08386 A17 1.73762 0.00049 0.00439 0.00163 0.00603 1.74365 A18 2.08829 0.00000 0.00297 -0.00017 0.00278 2.09107 A19 1.72352 0.00031 -0.00447 -0.00158 -0.00605 1.71746 A20 1.65370 -0.00065 -0.00170 0.00081 -0.00088 1.65282 A21 2.09195 0.00014 0.00209 -0.00088 0.00121 2.09316 A22 2.07315 -0.00018 -0.00171 0.00094 -0.00077 2.07237 A23 2.09144 0.00001 -0.00045 -0.00022 -0.00066 2.09078 A24 2.08992 0.00001 0.00095 0.00006 0.00102 2.09094 A25 2.07117 0.00009 0.00027 0.00028 0.00054 2.07171 A26 2.09817 -0.00011 -0.00077 -0.00027 -0.00103 2.09714 A27 2.07100 0.00000 0.00271 -0.00098 0.00169 2.07269 A28 2.02835 0.00001 -0.00118 -0.00041 -0.00156 2.02679 A29 1.72151 0.00076 -0.00219 0.00035 -0.00181 1.71970 A30 2.09030 -0.00010 -0.00142 0.00095 -0.00046 2.08983 A31 1.67105 -0.00061 0.00024 -0.00149 -0.00125 1.66980 A32 1.72615 0.00007 0.00171 0.00214 0.00383 1.72999 A33 1.33252 0.00006 0.00127 0.00095 0.00217 1.33468 A34 1.66199 0.00040 0.00110 -0.00280 -0.00168 1.66031 A35 1.85995 0.00078 -0.00022 0.00208 0.00182 1.86177 A36 2.28956 -0.00090 0.00188 -0.00622 -0.00431 2.28525 A37 2.13339 0.00012 -0.00157 0.00397 0.00239 2.13578 A38 0.83318 0.00034 -0.00365 -0.00182 -0.00546 0.82772 A39 1.64663 0.00004 0.00016 0.00393 0.00405 1.65068 A40 2.33179 -0.00002 -0.00253 -0.00264 -0.00516 2.32663 A41 1.65334 0.00087 -0.00193 0.00487 0.00294 1.65628 A42 1.86658 0.00029 -0.00031 0.00069 0.00040 1.86698 A43 1.64483 -0.00041 -0.00192 0.00056 -0.00139 1.64344 A44 1.88316 -0.00023 0.00110 0.00044 0.00154 1.88470 A45 2.08372 -0.00008 0.00238 -0.00249 -0.00007 2.08366 A46 2.19862 -0.00002 -0.00125 -0.00095 -0.00218 2.19644 A47 1.87589 0.00041 -0.00112 0.00096 -0.00013 1.87576 A48 1.72599 0.00018 0.00277 -0.00073 0.00203 1.72802 A49 1.57569 -0.00024 0.00239 0.00458 0.00696 1.58265 A50 1.88065 -0.00024 -0.00132 -0.00093 -0.00227 1.87838 A51 2.20372 0.00000 -0.00209 -0.00245 -0.00454 2.19919 A52 2.08092 0.00008 0.00152 0.00078 0.00225 2.08316 A53 1.86484 0.00029 0.00150 -0.00039 0.00111 1.86595 A54 2.29212 -0.00044 -0.00202 -0.00112 -0.00313 2.28899 A55 2.12600 0.00015 0.00050 0.00150 0.00201 2.12801 A56 1.92878 -0.00066 -0.00116 -0.00232 -0.00349 1.92530 D1 2.64514 0.00003 0.00168 0.00629 0.00795 2.65309 D2 2.69227 -0.00030 0.00018 0.00161 0.00184 2.69411 D3 -1.57051 0.00015 0.00301 0.00698 0.01001 -1.56050 D4 -1.52337 -0.00019 0.00152 0.00230 0.00390 -1.51948 D5 0.62866 -0.00012 0.00288 0.00621 0.00911 0.63777 D6 0.67580 -0.00046 0.00139 0.00154 0.00299 0.67879 D7 1.94448 0.00004 0.01509 0.00663 0.02174 1.96622 D8 -0.10359 -0.00009 0.01656 0.00600 0.02256 -0.08103 D9 -2.14880 0.00005 0.01519 0.00583 0.02103 -2.12778 D10 -0.09951 0.00026 0.01183 0.00661 0.01845 -0.08106 D11 -2.14758 0.00013 0.01330 0.00599 0.01928 -2.12830 D12 2.09039 0.00026 0.01193 0.00581 0.01774 2.10813 D13 -2.28602 0.00019 0.01306 0.00708 0.02015 -2.26587 D14 1.94909 0.00006 0.01453 0.00646 0.02097 1.97007 D15 -0.09612 0.00020 0.01316 0.00629 0.01944 -0.07668 D16 -1.14712 -0.00011 -0.01318 -0.00479 -0.01796 -1.16508 D17 1.54699 -0.00024 -0.01045 -0.00577 -0.01622 1.53077 D18 -2.97218 -0.00068 -0.00980 -0.00457 -0.01437 -2.98655 D19 0.87062 -0.00017 -0.01095 -0.00544 -0.01639 0.85423 D20 -2.71846 -0.00030 -0.00821 -0.00641 -0.01464 -2.73310 D21 -0.95444 -0.00074 -0.00757 -0.00522 -0.01280 -0.96724 D22 3.05922 -0.00037 -0.01254 -0.00526 -0.01779 3.04142 D23 -0.52985 -0.00051 -0.00980 -0.00623 -0.01605 -0.54590 D24 1.23416 -0.00095 -0.00916 -0.00504 -0.01421 1.21996 D25 1.93843 0.00027 -0.00294 -0.00591 -0.00879 1.92964 D26 -2.21657 0.00030 -0.00485 -0.00122 -0.00604 -2.22261 D27 -0.57537 -0.00045 -0.00354 -0.00283 -0.00638 -0.58175 D28 1.32745 -0.00018 -0.00321 -0.00513 -0.00838 1.31908 D29 -1.33164 -0.00018 0.00442 -0.00623 -0.00184 -1.33348 D30 0.67295 0.00008 -0.00989 -0.00421 -0.01409 0.65886 D31 -2.92022 -0.00015 -0.01004 -0.00494 -0.01498 -2.93521 D32 -1.09754 0.00034 -0.00960 -0.00240 -0.01201 -1.10955 D33 2.86831 0.00004 -0.00819 -0.00450 -0.01269 2.85562 D34 -0.72486 -0.00019 -0.00834 -0.00523 -0.01358 -0.73844 D35 1.09782 0.00030 -0.00790 -0.00270 -0.01061 1.08721 D36 -1.39731 -0.00006 -0.01082 -0.00631 -0.01711 -1.41442 D37 1.29271 -0.00029 -0.01097 -0.00704 -0.01800 1.27470 D38 3.11539 0.00020 -0.01053 -0.00450 -0.01503 3.10036 D39 -2.75268 0.00024 -0.00014 0.00267 0.00253 -2.75015 D40 0.63524 0.00035 0.00026 0.00338 0.00363 0.63887 D41 -0.07692 0.00007 0.00136 0.00228 0.00365 -0.07327 D42 -2.97219 0.00017 0.00176 0.00299 0.00476 -2.96743 D43 1.71872 0.00004 -0.00423 0.00088 -0.00338 1.71534 D44 -1.17655 0.00014 -0.00384 0.00159 -0.00227 -1.17883 D45 0.39361 -0.00017 0.00195 0.00106 0.00300 0.39661 D46 0.91931 0.00002 0.00360 -0.00069 0.00290 0.92220 D47 -1.00647 -0.00010 0.00314 -0.00303 0.00013 -1.00634 D48 3.01358 0.00001 0.00551 -0.00248 0.00303 3.01661 D49 -1.66485 -0.00022 0.00413 -0.00148 0.00266 -1.66219 D50 -1.13915 -0.00003 0.00578 -0.00323 0.00255 -1.13660 D51 -3.06493 -0.00015 0.00533 -0.00557 -0.00021 -3.06514 D52 0.95512 -0.00005 0.00770 -0.00502 0.00269 0.95781 D53 2.50648 -0.00013 0.00232 -0.00119 0.00112 2.50761 D54 3.03218 0.00006 0.00398 -0.00294 0.00102 3.03320 D55 1.10641 -0.00006 0.00352 -0.00528 -0.00175 1.10466 D56 -1.15673 0.00004 0.00589 -0.00473 0.00115 -1.15558 D57 2.87936 -0.00002 0.00580 -0.00032 0.00549 2.88484 D58 -0.02955 0.00006 0.00374 -0.00066 0.00307 -0.02648 D59 -0.01599 0.00007 0.00583 0.00049 0.00632 -0.00967 D60 -2.92489 0.00015 0.00377 0.00014 0.00390 -2.92099 D61 -0.64354 -0.00034 0.00069 0.00115 0.00184 -0.64170 D62 2.96594 -0.00013 0.00073 0.00228 0.00302 2.96897 D63 1.15620 0.00019 -0.00108 0.00045 -0.00061 1.15559 D64 2.73188 -0.00027 -0.00162 0.00075 -0.00087 2.73101 D65 0.05817 -0.00006 -0.00158 0.00189 0.00031 0.05848 D66 -1.75157 0.00026 -0.00340 0.00006 -0.00332 -1.75489 D67 1.19132 -0.00047 0.00331 -0.00524 -0.00196 1.18936 D68 -0.76155 -0.00041 0.00396 -0.00422 -0.00027 -0.76181 D69 -2.85017 -0.00046 0.00175 -0.00578 -0.00405 -2.85422 D70 -0.90634 -0.00048 0.00092 -0.00395 -0.00305 -0.90939 D71 -2.85921 -0.00042 0.00157 -0.00293 -0.00136 -2.86056 D72 1.33535 -0.00047 -0.00064 -0.00449 -0.00514 1.33021 D73 -3.02491 -0.00025 0.00196 -0.00502 -0.00308 -3.02800 D74 1.30541 -0.00018 0.00261 -0.00400 -0.00139 1.30402 D75 -0.78322 -0.00024 0.00040 -0.00556 -0.00517 -0.78839 D76 -1.82188 -0.00001 -0.00046 0.00405 0.00359 -1.81828 D77 0.08955 0.00057 -0.00126 0.00669 0.00543 0.09498 D78 2.75835 -0.00003 0.00254 0.00097 0.00351 2.76186 D79 1.29427 -0.00036 0.00333 -0.00396 -0.00063 1.29364 D80 -3.07749 0.00023 0.00252 -0.00132 0.00121 -3.07628 D81 -0.40869 -0.00038 0.00632 -0.00703 -0.00071 -0.40940 D82 -1.70898 0.00033 -0.00155 -0.00553 -0.00705 -1.71602 D83 -0.11844 -0.00049 -0.00067 -0.00897 -0.00965 -0.12809 D84 3.04579 -0.00016 -0.00411 -0.00167 -0.00576 3.04004 D85 -0.93335 -0.00003 0.00237 0.00550 0.00787 -0.92548 D86 0.91187 0.00025 0.00448 0.00468 0.00916 0.92103 D87 -2.74382 -0.00006 0.00116 -0.00020 0.00096 -2.74286 D88 -0.11295 0.00029 -0.00139 0.00480 0.00340 -0.10954 D89 1.73227 0.00057 0.00071 0.00399 0.00470 1.73696 D90 -1.92342 0.00026 -0.00261 -0.00090 -0.00350 -1.92692 D91 -1.87387 -0.00071 0.00046 -0.00106 -0.00061 -1.87448 D92 -0.02865 -0.00043 0.00257 -0.00188 0.00069 -0.02797 D93 2.59884 -0.00074 -0.00076 -0.00676 -0.00751 2.59133 D94 1.78011 -0.00002 -0.00499 0.00562 0.00064 1.78075 D95 -2.65786 0.00025 -0.00288 0.00481 0.00193 -2.65593 D96 -0.03036 -0.00005 -0.00621 -0.00007 -0.00627 -0.03663 D97 1.90704 0.00058 -0.00363 -0.00303 -0.00666 1.90038 D98 -1.21191 0.00029 -0.00335 -0.00272 -0.00607 -1.21798 D99 -0.04205 0.00013 -0.00314 -0.00350 -0.00666 -0.04871 D100 3.12219 -0.00016 -0.00286 -0.00319 -0.00607 3.11611 D101 -2.71201 0.00042 0.00106 0.00205 0.00312 -2.70889 D102 0.45223 0.00014 0.00133 0.00236 0.00371 0.45594 D103 0.10164 0.00017 0.00227 0.00769 0.00996 0.11160 D104 -3.05996 0.00041 0.00198 0.00738 0.00936 -3.05060 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.041161 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-8.801233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876054 -1.263856 0.140423 2 1 0 -2.843851 -1.723601 0.304247 3 1 0 -1.265383 -1.515197 0.992076 4 6 0 -2.065918 0.276619 0.016980 5 1 0 -1.621155 0.802488 0.847904 6 1 0 -3.127089 0.501159 0.042943 7 6 0 -1.317832 -1.882948 -1.132770 8 1 0 -1.076134 -2.927796 -1.073081 9 6 0 -1.630770 -1.318675 -2.355473 10 1 0 -1.565998 -1.908370 -3.249477 11 6 0 -1.733509 0.060591 -2.446182 12 1 0 -1.738806 0.532685 -3.409576 13 6 0 -1.550617 0.815275 -1.305263 14 1 0 -1.467560 1.883141 -1.380653 15 6 0 1.017536 -1.542454 0.296381 16 6 0 0.732308 -1.074525 -1.080183 17 6 0 0.621837 0.306450 -1.048406 18 6 0 0.796392 0.737917 0.357266 19 8 0 0.941896 -0.422062 1.123575 20 1 0 1.065113 -1.654078 -1.908047 21 1 0 0.884050 0.973182 -1.835114 22 8 0 1.244532 -2.632787 0.718692 23 8 0 0.802739 1.823370 0.849437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083897 0.000000 3 H 1.077685 1.734387 0.000000 4 C 1.557033 2.165313 2.191409 0.000000 5 H 2.198927 2.858614 2.349260 1.079253 0.000000 6 H 2.165610 2.257888 2.903875 1.084977 1.733954 7 C 1.521811 2.102176 2.157073 2.558376 3.350618 8 H 2.209334 2.544001 2.509208 3.526497 4.231105 9 C 2.508519 2.951211 3.373161 2.891859 3.842011 10 H 3.464528 3.781006 4.270331 3.961545 4.913280 11 C 2.909468 3.461367 3.811019 2.494860 3.378466 12 H 3.981067 4.483797 4.877755 3.451646 4.267642 13 C 2.553175 3.272441 3.284848 1.517897 2.154360 14 H 3.519110 4.212085 4.149629 2.211860 2.481505 15 C 2.911151 3.865641 2.386724 3.590930 3.572901 16 C 2.886049 3.889326 2.911910 3.295364 3.574840 17 C 3.180980 4.238132 3.323186 2.891360 2.978768 18 C 3.346055 4.394684 3.119363 2.919145 2.467676 19 O 3.100976 4.086218 2.466641 3.280191 2.853900 20 H 3.605408 4.492113 3.723065 4.151707 4.565743 21 H 4.065127 5.074125 4.336484 3.552149 3.674747 22 O 3.456360 4.208711 2.761054 4.462748 4.475486 23 O 4.148445 5.116234 3.929822 3.363721 2.630107 6 7 8 9 10 6 H 0.000000 7 C 3.215537 0.000000 8 H 4.148452 1.074098 0.000000 9 C 3.362018 1.382512 2.131061 0.000000 10 H 4.368394 2.131357 2.452732 1.072930 0.000000 11 C 2.886504 2.382265 3.353805 1.386059 2.133109 12 H 3.721319 3.346095 4.227680 2.133152 2.452396 13 C 2.097997 2.713734 3.780161 2.379728 3.346408 14 H 2.586608 3.777208 4.836624 3.350901 4.228209 15 C 4.628012 2.759049 2.859729 3.754455 4.402459 16 C 4.317306 2.204402 2.589425 2.696314 3.268538 17 C 3.909398 2.926243 3.652952 3.069803 3.812710 18 C 3.943165 3.682267 4.357717 4.180866 5.058885 19 O 4.310074 3.511646 3.895696 4.418858 5.255686 20 H 5.101564 2.516319 2.627635 2.753266 2.964261 21 H 4.454114 3.674106 4.431777 3.442049 4.038131 22 O 5.421191 3.248981 2.946687 4.409619 4.916321 23 O 4.224005 4.707734 5.458921 5.105474 6.028092 11 12 13 14 15 11 C 0.000000 12 H 1.072861 0.000000 13 C 1.380106 2.131527 0.000000 14 H 2.127855 2.452312 1.073742 0.000000 15 C 4.202339 5.063373 3.836608 4.552236 0.000000 16 C 3.038864 3.757073 2.972163 3.698309 1.481635 17 C 2.749887 3.346481 2.245982 2.638545 2.320232 18 C 3.836468 4.545156 2.877228 3.075285 2.291878 19 O 4.487083 5.352305 3.693627 4.170204 1.394722 20 H 3.325953 3.859855 3.647341 4.382293 2.207765 21 H 2.838634 3.090686 2.496654 2.562153 3.299927 22 O 5.112674 5.996925 4.878359 5.670653 1.191092 23 O 4.516752 5.124892 3.346233 3.182944 3.417716 16 17 18 19 20 16 C 0.000000 17 C 1.385750 0.000000 18 C 2.314155 1.480726 0.000000 19 O 2.307853 2.313152 1.397839 0.000000 20 H 1.063955 2.186125 3.305373 3.274718 0.000000 21 H 2.187705 1.064047 2.206708 3.271681 2.634502 22 O 2.434441 3.485613 3.419518 2.267780 2.808882 23 O 3.482268 2.436305 1.191839 2.266381 4.445807 21 22 23 21 H 0.000000 22 O 4.433383 0.000000 23 O 2.817134 4.479912 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 0.825127 0.650886 1.498742 2 1 0 1.464450 1.037198 2.284148 3 1 0 -0.189422 0.868508 1.789832 4 6 0 1.058592 -0.883126 1.369698 5 1 0 0.189431 -1.447006 1.671997 6 1 0 1.861459 -1.172047 2.039849 7 6 0 1.202110 1.403260 0.230781 8 1 0 0.972004 2.452418 0.228281 9 6 0 2.225114 0.922123 -0.565026 10 1 0 2.741239 1.585064 -1.232336 11 6 0 2.369672 -0.448941 -0.708012 12 1 0 2.989847 -0.840972 -1.490780 13 6 0 1.506267 -1.281219 -0.024978 14 1 0 1.496109 -2.332600 -0.242732 15 6 0 -1.506689 1.088378 -0.188278 16 6 0 -0.407600 0.717206 -1.109948 17 6 0 -0.335070 -0.665934 -1.154287 18 6 0 -1.362421 -1.198566 -0.230490 19 8 0 -1.968974 -0.097808 0.381377 20 1 0 -0.140191 1.380721 -1.897501 21 1 0 -0.032592 -1.249930 -1.990739 22 8 0 -1.956628 2.152559 0.101159 23 8 0 -1.674765 -2.317970 0.033810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076881 0.9023429 0.6867042 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9526201321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603867894 A.U. after 12 cycles Convg = 0.4866D-08 -V/T = 2.0020 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 0.001256993 -0.000315108 -0.000774594 2 1 -0.000140244 -0.000033433 -0.000004642 3 1 -0.001540362 -0.000166301 0.000969325 4 6 -0.000325251 0.000495345 0.000110267 5 1 0.000158993 -0.000043219 0.000188356 6 1 -0.000004604 -0.000062255 -0.000046590 7 6 0.006889743 0.002294373 -0.000402663 8 1 -0.000092840 -0.000072216 -0.000233780 9 6 -0.000160944 0.000285310 -0.000094254 10 1 -0.000089621 -0.000096374 -0.000056758 11 6 0.000021946 -0.000240494 -0.000021382 12 1 0.000061764 -0.000039750 -0.000115219 13 6 0.008174145 -0.001590710 0.001304400 14 1 -0.000077326 0.000037229 0.000098520 15 6 0.001382350 0.000711461 -0.000655983 16 6 -0.008910247 -0.002195055 0.001038586 17 6 -0.007641316 0.001733890 -0.001509529 18 6 -0.000024159 0.000515817 0.000174889 19 8 0.000283662 -0.000077772 -0.000323359 20 1 0.000332176 -0.000320109 0.000023011 21 1 0.000170584 0.000070660 -0.000182921 22 8 0.000271167 -0.000419278 0.000606076 23 8 0.000003393 -0.000472010 -0.000091754 ------------------------------------------------------------------- Cartesian Forces: Max 0.008910247 RMS 0.002027863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007668663 RMS 0.000783977 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -1.22D-04 DEPred=-8.80D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.9473D+00 3.4604D-01 Trust test= 1.39D+00 RLast= 1.15D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00356 0.01013 0.01498 0.02044 0.02062 Eigenvalues --- 0.02370 0.02510 0.02738 0.02882 0.03397 Eigenvalues --- 0.03584 0.03654 0.03730 0.03999 0.04081 Eigenvalues --- 0.04152 0.04559 0.05095 0.05141 0.05449 Eigenvalues --- 0.05824 0.06501 0.06845 0.07322 0.07546 Eigenvalues --- 0.08537 0.09194 0.09483 0.09999 0.10965 Eigenvalues --- 0.11763 0.12571 0.14995 0.15435 0.15685 Eigenvalues --- 0.17858 0.22205 0.23665 0.25262 0.25602 Eigenvalues --- 0.27412 0.29284 0.29751 0.32975 0.33466 Eigenvalues --- 0.33892 0.34355 0.35053 0.35085 0.35108 Eigenvalues --- 0.35223 0.35676 0.37495 0.38338 0.44335 Eigenvalues --- 0.46755 0.48913 0.51253 0.56206 1.06341 Eigenvalues --- 1.085881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.40041976D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28397 0.02346 -0.43187 0.12443 Iteration 1 RMS(Cart)= 0.00704313 RMS(Int)= 0.00006468 Iteration 2 RMS(Cart)= 0.00004084 RMS(Int)= 0.00005418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005418 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000873 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04827 0.00014 -0.00107 0.00037 -0.00070 2.04757 R2 2.03653 -0.00037 -0.00211 0.00308 0.00095 2.03748 R3 2.94237 0.00031 -0.00273 0.00153 -0.00124 2.94112 R4 2.87581 0.00047 0.00068 -0.00149 -0.00083 2.87498 R5 4.51026 0.00028 0.01800 0.02123 0.03923 4.54948 R6 5.50271 -0.00085 0.00964 0.01506 0.02477 5.52749 R7 2.03949 0.00019 -0.00036 0.00019 -0.00017 2.03932 R8 2.05031 -0.00001 0.00026 -0.00033 -0.00007 2.05024 R9 2.86841 0.00008 0.00056 -0.00018 0.00043 2.86884 R10 2.02975 0.00004 -0.00046 -0.00002 -0.00049 2.02926 R11 2.61257 -0.00019 -0.00058 0.00012 -0.00048 2.61209 R12 4.16572 -0.00599 0.00000 0.00000 0.00000 4.16571 R13 2.02754 0.00009 -0.00017 -0.00010 -0.00027 2.02727 R14 2.61927 -0.00057 -0.00015 -0.00040 -0.00056 2.61871 R15 2.02741 0.00009 -0.00020 0.00002 -0.00018 2.02723 R16 2.60802 0.00016 0.00003 0.00023 0.00027 2.60830 R17 2.02908 0.00002 0.00009 -0.00025 -0.00016 2.02892 R18 4.24429 -0.00767 0.00000 0.00000 0.00000 4.24429 R19 2.79988 0.00028 -0.00151 0.00105 -0.00044 2.79944 R20 2.63564 -0.00034 0.00397 0.00100 0.00498 2.64063 R21 2.25084 0.00065 -0.00089 0.00146 0.00057 2.25140 R22 2.61869 0.00073 0.00041 0.00056 0.00100 2.61969 R23 2.01058 0.00026 -0.00060 -0.00010 -0.00071 2.00988 R24 2.79817 0.00008 0.00367 -0.00023 0.00343 2.80160 R25 2.01076 0.00022 -0.00034 -0.00016 -0.00049 2.01026 R26 2.64153 -0.00021 -0.00117 -0.00082 -0.00198 2.63955 R27 2.25225 -0.00047 0.00040 -0.00026 0.00014 2.25239 A1 1.86250 -0.00028 0.00314 -0.00284 0.00040 1.86291 A2 1.89943 0.00028 0.00001 -0.00090 -0.00081 1.89862 A3 1.85607 0.00008 -0.00132 -0.00152 -0.00296 1.85311 A4 1.94174 -0.00038 -0.00330 -0.00032 -0.00376 1.93798 A5 1.93738 0.00057 0.00083 0.00450 0.00537 1.94274 A6 1.96155 -0.00027 0.00080 0.00070 0.00160 1.96315 A7 1.89054 -0.00130 -0.00320 -0.00875 -0.01199 1.87855 A8 1.36031 -0.00149 -0.00215 -0.00777 -0.00986 1.35045 A9 1.95065 -0.00015 0.00073 -0.00025 0.00047 1.95112 A10 1.89876 0.00014 0.00186 -0.00084 0.00104 1.89980 A11 1.95925 -0.00018 -0.00032 0.00014 -0.00019 1.95906 A12 1.85855 0.00002 -0.00173 0.00070 -0.00104 1.85751 A13 1.93676 0.00025 -0.00125 0.00098 -0.00023 1.93653 A14 1.85401 -0.00008 0.00069 -0.00078 -0.00009 1.85391 A15 2.01727 -0.00016 -0.00050 0.00141 0.00090 2.01816 A16 2.08386 0.00015 -0.00059 -0.00147 -0.00205 2.08182 A17 1.74365 0.00044 0.00181 -0.00005 0.00182 1.74547 A18 2.09107 -0.00007 0.00225 -0.00106 0.00121 2.09228 A19 1.71746 0.00045 -0.00406 0.00209 -0.00204 1.71542 A20 1.65282 -0.00069 -0.00032 0.00039 0.00009 1.65291 A21 2.09316 0.00008 0.00146 -0.00055 0.00091 2.09407 A22 2.07237 -0.00017 -0.00090 0.00077 -0.00013 2.07224 A23 2.09078 0.00006 -0.00055 0.00022 -0.00032 2.09046 A24 2.09094 -0.00016 0.00077 -0.00071 0.00005 2.09100 A25 2.07171 0.00013 0.00041 0.00044 0.00088 2.07259 A26 2.09714 0.00000 -0.00064 0.00014 -0.00052 2.09661 A27 2.07269 0.00000 0.00137 0.00014 0.00150 2.07419 A28 2.02679 -0.00002 -0.00104 -0.00028 -0.00133 2.02546 A29 1.71970 0.00077 -0.00023 -0.00041 -0.00053 1.71917 A30 2.08983 -0.00007 -0.00058 0.00038 -0.00018 2.08965 A31 1.66980 -0.00053 -0.00118 -0.00090 -0.00212 1.66768 A32 1.72999 -0.00004 0.00200 0.00077 0.00275 1.73274 A33 1.33468 0.00011 0.00264 0.00503 0.00752 1.34221 A34 1.66031 0.00027 0.00091 -0.00091 0.00007 1.66038 A35 1.86177 0.00004 0.00058 -0.00066 -0.00015 1.86162 A36 2.28525 0.00022 0.00008 0.00129 0.00143 2.28668 A37 2.13578 -0.00027 -0.00062 -0.00057 -0.00119 2.13459 A38 0.82772 0.00051 -0.00154 -0.00070 -0.00222 0.82550 A39 1.65068 0.00006 0.00218 0.00439 0.00651 1.65720 A40 2.32663 0.00001 -0.00206 -0.00385 -0.00581 2.32082 A41 1.65628 0.00080 0.00249 0.00435 0.00680 1.66308 A42 1.86698 0.00030 0.00032 0.00134 0.00169 1.86867 A43 1.64344 -0.00044 -0.00116 -0.00145 -0.00267 1.64077 A44 1.88470 -0.00017 0.00089 -0.00035 0.00059 1.88529 A45 2.08366 -0.00015 0.00023 -0.00132 -0.00103 2.08262 A46 2.19644 0.00003 -0.00187 -0.00028 -0.00207 2.19437 A47 1.87576 0.00040 -0.00060 -0.00044 -0.00096 1.87479 A48 1.72802 0.00023 0.00141 -0.00143 -0.00003 1.72799 A49 1.58265 -0.00043 0.00449 0.00203 0.00648 1.58913 A50 1.87838 -0.00022 -0.00134 0.00029 -0.00109 1.87729 A51 2.19919 0.00022 -0.00306 0.00027 -0.00280 2.19638 A52 2.08316 -0.00008 0.00172 -0.00083 0.00085 2.08401 A53 1.86595 0.00015 0.00098 0.00010 0.00108 1.86703 A54 2.28899 0.00005 -0.00193 0.00018 -0.00174 2.28726 A55 2.12801 -0.00019 0.00088 -0.00022 0.00068 2.12869 A56 1.92530 0.00017 -0.00166 0.00041 -0.00123 1.92407 D1 2.65309 -0.00008 0.00219 0.00660 0.00893 2.66202 D2 2.69411 -0.00023 0.00049 0.00221 0.00290 2.69701 D3 -1.56050 -0.00011 0.00235 0.00361 0.00612 -1.55438 D4 -1.51948 -0.00027 0.00065 -0.00078 0.00009 -1.51939 D5 0.63777 -0.00031 0.00148 0.00770 0.00945 0.64722 D6 0.67879 -0.00047 -0.00022 0.00331 0.00342 0.68221 D7 1.96622 -0.00009 0.01099 0.00645 0.01748 1.98370 D8 -0.08103 -0.00012 0.01155 0.00626 0.01783 -0.06320 D9 -2.12778 -0.00001 0.00970 0.00768 0.01740 -2.11038 D10 -0.08106 0.00029 0.00900 0.01066 0.01967 -0.06139 D11 -2.12830 0.00026 0.00956 0.01047 0.02002 -2.10828 D12 2.10813 0.00037 0.00771 0.01188 0.01959 2.12772 D13 -2.26587 0.00003 0.00985 0.00441 0.01426 -2.25161 D14 1.97007 0.00000 0.01040 0.00422 0.01460 1.98467 D15 -0.07668 0.00011 0.00856 0.00564 0.01417 -0.06251 D16 -1.16508 0.00004 -0.01001 -0.00277 -0.01271 -1.17779 D17 1.53077 -0.00017 -0.00670 -0.00559 -0.01223 1.51854 D18 -2.98655 -0.00067 -0.00614 -0.00558 -0.01162 -2.99817 D19 0.85423 0.00005 -0.00651 -0.00471 -0.01118 0.84305 D20 -2.73310 -0.00016 -0.00320 -0.00752 -0.01070 -2.74380 D21 -0.96724 -0.00066 -0.00265 -0.00751 -0.01009 -0.97733 D22 3.04142 -0.00021 -0.00964 -0.00110 -0.01074 3.03068 D23 -0.54590 -0.00042 -0.00633 -0.00392 -0.01027 -0.55617 D24 1.21996 -0.00092 -0.00578 -0.00391 -0.00965 1.21031 D25 1.92964 -0.00018 -0.00211 -0.00864 -0.01068 1.91896 D26 -2.22261 -0.00052 -0.00305 -0.00925 -0.01224 -2.23485 D27 -0.58175 -0.00022 -0.00095 -0.00165 -0.00257 -0.58432 D28 1.31908 0.00003 -0.00207 -0.00378 -0.00590 1.31317 D29 -1.33348 -0.00020 0.00129 -0.00511 -0.00374 -1.33722 D30 0.65886 0.00014 -0.00675 -0.00491 -0.01161 0.64725 D31 -2.93521 -0.00007 -0.00747 -0.00425 -0.01170 -2.94691 D32 -1.10955 0.00030 -0.00557 -0.00366 -0.00921 -1.11876 D33 2.85562 0.00001 -0.00697 -0.00437 -0.01131 2.84431 D34 -0.73844 -0.00020 -0.00770 -0.00370 -0.01141 -0.74985 D35 1.08721 0.00017 -0.00580 -0.00311 -0.00891 1.07830 D36 -1.41442 0.00012 -0.00926 -0.00348 -0.01271 -1.42712 D37 1.27470 -0.00009 -0.00998 -0.00282 -0.01280 1.26190 D38 3.10036 0.00028 -0.00808 -0.00223 -0.01031 3.09005 D39 -2.75015 0.00025 0.00031 0.00289 0.00322 -2.74693 D40 0.63887 0.00035 0.00031 0.00087 0.00120 0.64007 D41 -0.07327 0.00001 0.00298 0.00059 0.00359 -0.06967 D42 -2.96743 0.00011 0.00298 -0.00144 0.00157 -2.96586 D43 1.71534 0.00012 -0.00148 0.00305 0.00151 1.71685 D44 -1.17883 0.00021 -0.00148 0.00103 -0.00051 -1.17934 D45 0.39661 -0.00011 0.00000 0.00120 0.00118 0.39779 D46 0.92220 0.00003 -0.00003 -0.00200 -0.00205 0.92015 D47 -1.00634 -0.00013 -0.00201 -0.00346 -0.00549 -1.01183 D48 3.01661 -0.00007 0.00046 -0.00296 -0.00257 3.01404 D49 -1.66219 -0.00018 0.00116 -0.00084 0.00033 -1.66186 D50 -1.13660 -0.00004 0.00112 -0.00404 -0.00290 -1.13950 D51 -3.06514 -0.00020 -0.00085 -0.00550 -0.00634 -3.07148 D52 0.95781 -0.00014 0.00162 -0.00500 -0.00342 0.95439 D53 2.50761 -0.00004 -0.00034 -0.00023 -0.00055 2.50706 D54 3.03320 0.00010 -0.00038 -0.00342 -0.00378 3.02942 D55 1.10466 -0.00007 -0.00235 -0.00488 -0.00722 1.09744 D56 -1.15558 -0.00001 0.00012 -0.00438 -0.00430 -1.15988 D57 2.88484 -0.00005 0.00447 -0.00032 0.00416 2.88900 D58 -0.02648 0.00008 0.00197 0.00028 0.00224 -0.02424 D59 -0.00967 0.00004 0.00418 -0.00223 0.00196 -0.00771 D60 -2.92099 0.00017 0.00169 -0.00163 0.00004 -2.92095 D61 -0.64170 -0.00038 0.00095 0.00158 0.00251 -0.63919 D62 2.96897 -0.00018 0.00180 0.00107 0.00289 2.97185 D63 1.15559 0.00021 0.00032 0.00062 0.00099 1.15658 D64 2.73101 -0.00023 -0.00176 0.00230 0.00051 2.73151 D65 0.05848 -0.00003 -0.00091 0.00179 0.00089 0.05937 D66 -1.75489 0.00036 -0.00238 0.00133 -0.00101 -1.75590 D67 1.18936 -0.00038 -0.00269 -0.00395 -0.00663 1.18272 D68 -0.76181 -0.00035 -0.00162 -0.00356 -0.00515 -0.76696 D69 -2.85422 -0.00021 -0.00431 -0.00294 -0.00725 -2.86147 D70 -0.90939 -0.00041 -0.00376 -0.00381 -0.00758 -0.91697 D71 -2.86056 -0.00038 -0.00269 -0.00342 -0.00609 -2.86666 D72 1.33021 -0.00024 -0.00537 -0.00280 -0.00819 1.32202 D73 -3.02800 -0.00020 -0.00331 -0.00415 -0.00745 -3.03545 D74 1.30402 -0.00017 -0.00224 -0.00376 -0.00597 1.29805 D75 -0.78839 -0.00003 -0.00492 -0.00314 -0.00807 -0.79646 D76 -1.81828 -0.00018 -0.00003 -0.00056 -0.00064 -1.81893 D77 0.09498 0.00041 0.00144 0.00244 0.00386 0.09884 D78 2.76186 -0.00011 -0.00007 -0.00119 -0.00132 2.76054 D79 1.29364 -0.00030 0.00134 0.00178 0.00309 1.29674 D80 -3.07628 0.00029 0.00281 0.00478 0.00759 -3.06869 D81 -0.40940 -0.00023 0.00130 0.00115 0.00242 -0.40698 D82 -1.71602 0.00029 -0.00230 -0.00153 -0.00385 -1.71987 D83 -0.12809 -0.00028 -0.00402 -0.00169 -0.00570 -0.13379 D84 3.04004 -0.00018 -0.00526 -0.00382 -0.00909 3.03095 D85 -0.92548 -0.00028 0.00495 0.00412 0.00906 -0.91642 D86 0.92103 0.00005 0.00573 0.00243 0.00816 0.92919 D87 -2.74286 -0.00015 0.00099 0.00163 0.00262 -2.74024 D88 -0.10954 0.00023 0.00401 0.00465 0.00864 -0.10090 D89 1.73696 0.00056 0.00479 0.00297 0.00775 1.74471 D90 -1.92692 0.00036 0.00004 0.00216 0.00221 -1.92472 D91 -1.87448 -0.00071 0.00076 -0.00060 0.00016 -1.87432 D92 -0.02797 -0.00038 0.00154 -0.00228 -0.00074 -0.02871 D93 2.59133 -0.00059 -0.00320 -0.00308 -0.00628 2.58505 D94 1.78075 -0.00008 0.00165 0.00368 0.00532 1.78607 D95 -2.65593 0.00025 0.00243 0.00200 0.00442 -2.65151 D96 -0.03663 0.00004 -0.00232 0.00120 -0.00112 -0.03775 D97 1.90038 0.00070 -0.00455 0.00029 -0.00423 1.89615 D98 -1.21798 0.00038 -0.00243 -0.00309 -0.00549 -1.22347 D99 -0.04871 0.00023 -0.00407 0.00126 -0.00284 -0.05155 D100 3.11611 -0.00008 -0.00195 -0.00211 -0.00410 3.11201 D101 -2.70889 0.00031 0.00185 0.00164 0.00351 -2.70538 D102 0.45594 0.00000 0.00397 -0.00173 0.00225 0.45819 D103 0.11160 0.00005 0.00493 0.00036 0.00528 0.11689 D104 -3.05060 0.00033 0.00302 0.00336 0.00637 -3.04424 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.037423 0.001800 NO RMS Displacement 0.007049 0.001200 NO Predicted change in Energy=-5.637851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883669 -1.268918 0.135616 2 1 0 -2.855878 -1.723238 0.285380 3 1 0 -1.285187 -1.525882 0.994847 4 6 0 -2.063309 0.272778 0.020704 5 1 0 -1.609960 0.791917 0.851102 6 1 0 -3.122395 0.505777 0.054501 7 6 0 -1.319184 -1.885163 -1.135672 8 1 0 -1.074907 -2.929204 -1.077035 9 6 0 -1.629846 -1.318222 -2.357434 10 1 0 -1.564388 -1.905232 -3.252981 11 6 0 -1.733893 0.060874 -2.444656 12 1 0 -1.741326 0.535261 -3.406803 13 6 0 -1.552031 0.813946 -1.302334 14 1 0 -1.472879 1.882154 -1.375843 15 6 0 1.020030 -1.537811 0.300728 16 6 0 0.730306 -1.075545 -1.076559 17 6 0 0.621337 0.306212 -1.051112 18 6 0 0.800847 0.743260 0.354126 19 8 0 0.943510 -0.412430 1.125518 20 1 0 1.063853 -1.657134 -1.902215 21 1 0 0.887156 0.966697 -1.841517 22 8 0 1.254223 -2.625211 0.727494 23 8 0 0.813315 1.831643 0.839843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083525 0.000000 3 H 1.078189 1.734752 0.000000 4 C 1.556374 2.163863 2.188517 0.000000 5 H 2.198608 2.863278 2.344852 1.079162 0.000000 6 H 2.165770 2.256733 2.896070 1.084940 1.733179 7 C 1.521372 2.099294 2.160868 2.558835 3.346427 8 H 2.209337 2.546053 2.511220 3.526281 4.225013 9 C 2.506422 2.941370 3.376344 2.893909 3.840284 10 H 3.462575 3.771083 4.273863 3.963541 4.911230 11 C 2.906644 3.448914 3.814357 2.496281 3.378136 12 H 3.977946 4.469369 4.881690 3.452589 4.267656 13 C 2.552646 3.264683 3.289839 1.518122 2.154327 14 H 3.518879 4.203713 4.155732 2.211117 2.483282 15 C 2.920794 3.880372 2.407482 3.586590 3.556317 16 C 2.887841 3.890386 2.925020 3.290326 3.560918 17 C 3.188168 4.242159 3.343255 2.890888 2.972039 18 C 3.362028 4.411346 3.148184 2.921628 2.461979 19 O 3.115513 4.106020 2.494782 3.275833 2.836541 20 H 3.604352 4.489346 3.732048 4.147446 4.552788 21 H 4.072407 5.076392 4.356258 3.557335 3.676457 22 O 3.469325 4.231070 2.780037 4.461380 4.460447 23 O 4.169308 5.138831 3.962412 3.372834 2.636933 6 7 8 9 10 6 H 0.000000 7 C 3.222526 0.000000 8 H 4.155921 1.073840 0.000000 9 C 3.372255 1.382257 2.131347 0.000000 10 H 4.379473 2.131555 2.454150 1.072786 0.000000 11 C 2.893383 2.381698 3.353389 1.385763 2.132532 12 H 3.726774 3.345847 4.227819 2.132840 2.451729 13 C 2.098097 2.714255 3.780156 2.380217 3.346506 14 H 2.580931 3.778092 4.837028 3.351204 4.228039 15 C 4.625643 2.766916 2.867572 3.759772 4.409429 16 C 4.315459 2.204401 2.587440 2.696265 3.269681 17 C 3.908675 2.928293 3.653195 3.068076 3.810001 18 C 3.941827 3.690885 4.365050 4.184558 5.061626 19 O 4.303692 3.521606 3.906328 4.424203 5.262059 20 H 5.102116 2.513653 2.621712 2.752834 2.965430 21 H 4.459130 3.674134 4.428563 3.438361 4.031163 22 O 5.423172 3.262129 2.962023 4.420730 4.930225 23 O 4.226641 4.718565 5.468589 5.110113 6.030664 11 12 13 14 15 11 C 0.000000 12 H 1.072765 0.000000 13 C 1.380251 2.131265 0.000000 14 H 2.127805 2.451731 1.073656 0.000000 15 C 4.204405 5.066410 3.836152 4.552103 0.000000 16 C 3.038983 3.759482 2.971567 3.700213 1.481401 17 C 2.747593 3.344237 2.245982 2.640981 2.320959 18 C 3.837152 4.544281 2.878348 3.075662 2.292199 19 O 4.487611 5.352420 3.691366 4.166636 1.397360 20 H 3.327638 3.865153 3.648142 4.386186 2.206607 21 H 2.837991 3.089527 2.502736 2.573845 3.298398 22 O 5.119221 6.004524 4.880887 5.672517 1.191392 23 O 4.517944 5.122577 3.349550 3.184100 3.418566 16 17 18 19 20 16 C 0.000000 17 C 1.386281 0.000000 18 C 2.315143 1.482540 0.000000 19 O 2.309615 2.314727 1.396788 0.000000 20 H 1.063582 2.185160 3.304865 3.275811 0.000000 21 H 2.186439 1.063786 2.208669 3.272379 2.630474 22 O 2.435274 3.486722 3.419291 2.269662 2.808698 23 O 3.482991 2.437109 1.191912 2.265927 4.444458 21 22 23 21 H 0.000000 22 O 4.431293 0.000000 23 O 2.818381 4.480019 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 0.842199 0.658625 1.497032 2 1 0 1.497744 1.039718 2.271018 3 1 0 -0.165863 0.887571 1.803441 4 6 0 1.053181 -0.878434 1.373601 5 1 0 0.175116 -1.428785 1.674776 6 1 0 1.849179 -1.178210 2.047112 7 6 0 1.214814 1.401153 0.222519 8 1 0 0.989465 2.451045 0.213788 9 6 0 2.230976 0.908337 -0.574464 10 1 0 2.749979 1.563092 -1.247370 11 6 0 2.366081 -0.464272 -0.708749 12 1 0 2.983178 -0.865516 -1.489145 13 6 0 1.499212 -1.287361 -0.018710 14 1 0 1.484321 -2.340245 -0.228357 15 6 0 -1.504221 1.093202 -0.187157 16 6 0 -0.405313 0.717404 -1.106790 17 6 0 -0.338029 -0.666517 -1.151643 18 6 0 -1.370052 -1.194709 -0.227593 19 8 0 -1.969964 -0.092844 0.386423 20 1 0 -0.137699 1.378121 -1.896120 21 1 0 -0.041133 -1.248870 -1.990903 22 8 0 -1.955765 2.158315 0.097550 23 8 0 -1.688943 -2.313281 0.032714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2072944 0.8999661 0.6853392 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4834373385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603937278 A.U. after 12 cycles Convg = 0.3403D-08 -V/T = 2.0020 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 0.001178460 -0.000162288 -0.000109174 2 1 -0.000400688 -0.000189192 0.000289757 3 1 -0.001067363 -0.000654547 0.000370493 4 6 -0.000336101 0.000965302 -0.000416120 5 1 0.000172498 -0.000031592 0.000228817 6 1 -0.000068415 -0.000164567 -0.000061379 7 6 0.007777173 0.002602116 0.000116921 8 1 -0.000288508 -0.000293648 -0.000284363 9 6 -0.000301873 0.000316142 -0.000323018 10 1 0.000008354 -0.000190944 -0.000110220 11 6 -0.000325157 -0.000171849 -0.000011035 12 1 0.000105863 -0.000011874 -0.000180936 13 6 0.008575065 -0.001652043 0.001471815 14 1 0.000118279 0.000102710 0.000031509 15 6 0.001217127 0.000903389 0.000549581 16 6 -0.008908745 -0.001866079 0.001063620 17 6 -0.007703582 0.001198159 -0.000284663 18 6 -0.000080019 0.000875803 -0.000688292 19 8 0.000197941 -0.001391836 -0.001374121 20 1 0.000479939 -0.000573006 -0.000180594 21 1 -0.000039391 0.000456861 -0.000260953 22 8 -0.000187710 0.000436355 0.000217427 23 8 -0.000123147 -0.000503371 -0.000055070 ------------------------------------------------------------------- Cartesian Forces: Max 0.008908745 RMS 0.002103176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007953506 RMS 0.000820206 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -6.94D-05 DEPred=-5.64D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 9.87D-02 DXNew= 3.9473D+00 2.9616D-01 Trust test= 1.23D+00 RLast= 9.87D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00310 0.00865 0.01492 0.01832 0.02046 Eigenvalues --- 0.02267 0.02505 0.02719 0.02880 0.03457 Eigenvalues --- 0.03573 0.03675 0.03847 0.04028 0.04126 Eigenvalues --- 0.04219 0.04555 0.05119 0.05129 0.05431 Eigenvalues --- 0.05877 0.06514 0.06717 0.07296 0.07536 Eigenvalues --- 0.08614 0.09010 0.09482 0.10030 0.10818 Eigenvalues --- 0.11848 0.12539 0.15226 0.15457 0.15692 Eigenvalues --- 0.17934 0.22135 0.23841 0.25268 0.25553 Eigenvalues --- 0.27364 0.29274 0.29693 0.33116 0.33451 Eigenvalues --- 0.33875 0.34344 0.35053 0.35082 0.35109 Eigenvalues --- 0.35228 0.35677 0.37538 0.38350 0.44512 Eigenvalues --- 0.48554 0.51110 0.53337 0.57750 1.06706 Eigenvalues --- 1.082501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.11866932D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70785 -0.43032 -0.61041 0.38801 -0.05513 Iteration 1 RMS(Cart)= 0.00820688 RMS(Int)= 0.00006212 Iteration 2 RMS(Cart)= 0.00005211 RMS(Int)= 0.00004190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004190 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04757 0.00048 0.00056 0.00040 0.00096 2.04853 R2 2.03748 -0.00065 0.00075 -0.00192 -0.00109 2.03639 R3 2.94112 0.00063 0.00101 0.00036 0.00143 2.94255 R4 2.87498 0.00061 -0.00006 0.00123 0.00115 2.87613 R5 4.54948 -0.00015 0.02648 0.01368 0.04025 4.58974 R6 5.52749 -0.00089 0.01403 0.00641 0.02032 5.54781 R7 2.03932 0.00023 0.00047 -0.00015 0.00033 2.03965 R8 2.05024 0.00003 -0.00032 0.00034 0.00002 2.05026 R9 2.86884 -0.00003 -0.00034 0.00057 0.00027 2.86910 R10 2.02926 0.00020 -0.00005 0.00026 0.00021 2.02948 R11 2.61209 0.00012 0.00015 0.00080 0.00096 2.61305 R12 4.16571 -0.00622 0.00000 0.00000 0.00001 4.16572 R13 2.02727 0.00020 0.00007 0.00031 0.00038 2.02765 R14 2.61871 -0.00046 0.00009 -0.00059 -0.00048 2.61823 R15 2.02723 0.00016 0.00009 0.00023 0.00032 2.02755 R16 2.60830 0.00022 0.00051 0.00055 0.00107 2.60936 R17 2.02892 0.00011 0.00003 0.00014 0.00017 2.02908 R18 4.24429 -0.00795 0.00000 0.00000 0.00000 4.24429 R19 2.79944 -0.00001 -0.00119 0.00051 -0.00063 2.79881 R20 2.64063 -0.00166 0.00201 -0.00253 -0.00055 2.64008 R21 2.25140 -0.00036 0.00017 -0.00082 -0.00065 2.25075 R22 2.61969 0.00061 0.00041 0.00003 0.00043 2.62012 R23 2.00988 0.00060 0.00042 0.00084 0.00125 2.01113 R24 2.80160 -0.00080 0.00239 -0.00147 0.00089 2.80248 R25 2.01026 0.00047 0.00014 0.00083 0.00097 2.01124 R26 2.63955 0.00010 -0.00028 -0.00021 -0.00057 2.63898 R27 2.25239 -0.00048 -0.00032 0.00005 -0.00028 2.25211 A1 1.86291 -0.00037 -0.00123 0.00011 -0.00117 1.86174 A2 1.89862 0.00035 -0.00044 -0.00091 -0.00139 1.89723 A3 1.85311 0.00024 -0.00111 0.00060 -0.00045 1.85266 A4 1.93798 -0.00016 -0.00162 0.00184 0.00036 1.93834 A5 1.94274 0.00045 0.00385 -0.00142 0.00234 1.94508 A6 1.96315 -0.00048 0.00040 -0.00027 0.00009 1.96324 A7 1.87855 -0.00131 -0.00750 -0.00148 -0.00907 1.86947 A8 1.35045 -0.00143 -0.00628 -0.00139 -0.00766 1.34279 A9 1.95112 -0.00025 -0.00059 -0.00028 -0.00086 1.95025 A10 1.89980 0.00010 0.00089 -0.00185 -0.00097 1.89883 A11 1.95906 -0.00004 0.00082 -0.00024 0.00059 1.95965 A12 1.85751 0.00007 0.00019 0.00001 0.00020 1.85771 A13 1.93653 0.00017 -0.00027 0.00056 0.00027 1.93681 A14 1.85391 -0.00003 -0.00105 0.00186 0.00080 1.85471 A15 2.01816 -0.00019 0.00206 -0.00015 0.00188 2.02004 A16 2.08182 0.00018 -0.00220 -0.00062 -0.00279 2.07902 A17 1.74547 0.00051 0.00028 0.00096 0.00119 1.74666 A18 2.09228 -0.00012 -0.00034 -0.00072 -0.00105 2.09123 A19 1.71542 0.00052 -0.00016 0.00114 0.00102 1.71645 A20 1.65291 -0.00073 0.00086 0.00118 0.00203 1.65494 A21 2.09407 0.00001 -0.00041 0.00033 -0.00007 2.09400 A22 2.07224 -0.00016 0.00080 -0.00033 0.00047 2.07271 A23 2.09046 0.00012 -0.00010 -0.00002 -0.00012 2.09034 A24 2.09100 -0.00014 -0.00031 -0.00038 -0.00068 2.09031 A25 2.07259 0.00006 0.00058 -0.00003 0.00055 2.07313 A26 2.09661 0.00004 -0.00015 0.00015 0.00000 2.09662 A27 2.07419 0.00003 -0.00021 0.00066 0.00046 2.07465 A28 2.02546 -0.00003 -0.00059 -0.00021 -0.00080 2.02466 A29 1.71917 0.00073 0.00042 0.00024 0.00059 1.71976 A30 2.08965 -0.00008 0.00065 -0.00018 0.00047 2.09012 A31 1.66768 -0.00049 -0.00191 0.00003 -0.00185 1.66583 A32 1.73274 -0.00005 0.00187 -0.00087 0.00103 1.73377 A33 1.34221 -0.00001 0.00494 0.00572 0.01066 1.35287 A34 1.66038 0.00011 -0.00123 -0.00143 -0.00262 1.65776 A35 1.86162 -0.00005 0.00053 -0.00019 0.00035 1.86197 A36 2.28668 0.00018 -0.00147 0.00146 0.00003 2.28671 A37 2.13459 -0.00013 0.00091 -0.00124 -0.00037 2.13422 A38 0.82550 0.00045 -0.00086 -0.00157 -0.00245 0.82306 A39 1.65720 0.00002 0.00553 0.00422 0.00977 1.66697 A40 2.32082 0.00003 -0.00395 -0.00365 -0.00760 2.31321 A41 1.66308 0.00058 0.00663 0.00413 0.01074 1.67383 A42 1.86867 0.00026 0.00147 0.00001 0.00144 1.87011 A43 1.64077 -0.00036 -0.00103 -0.00004 -0.00102 1.63975 A44 1.88529 -0.00015 0.00013 -0.00064 -0.00062 1.88467 A45 2.08262 -0.00014 -0.00222 -0.00094 -0.00316 2.07947 A46 2.19437 0.00007 -0.00118 -0.00036 -0.00157 2.19279 A47 1.87479 0.00052 0.00002 0.00017 0.00008 1.87488 A48 1.72799 0.00014 -0.00123 -0.00261 -0.00387 1.72412 A49 1.58913 -0.00058 0.00480 0.00051 0.00541 1.59454 A50 1.87729 -0.00019 -0.00053 0.00034 -0.00012 1.87717 A51 2.19638 0.00029 -0.00178 0.00108 -0.00075 2.19564 A52 2.08401 -0.00013 0.00018 -0.00058 -0.00041 2.08360 A53 1.86703 -0.00013 0.00009 -0.00043 -0.00037 1.86666 A54 2.28726 0.00022 -0.00076 0.00050 -0.00026 2.28700 A55 2.12869 -0.00008 0.00071 -0.00013 0.00058 2.12928 A56 1.92407 0.00050 -0.00106 0.00084 -0.00022 1.92385 D1 2.66202 -0.00002 0.00751 0.00748 0.01487 2.67689 D2 2.69701 -0.00019 0.00245 0.00173 0.00417 2.70118 D3 -1.55438 0.00009 0.00533 0.00747 0.01270 -1.54168 D4 -1.51939 -0.00008 0.00027 0.00171 0.00200 -1.51739 D5 0.64722 -0.00032 0.00758 0.00744 0.01487 0.66209 D6 0.68221 -0.00050 0.00252 0.00169 0.00417 0.68638 D7 1.98370 -0.00013 0.00872 0.00566 0.01438 1.99808 D8 -0.06320 -0.00013 0.00828 0.00697 0.01525 -0.04795 D9 -2.11038 -0.00012 0.00852 0.00600 0.01453 -2.09585 D10 -0.06139 0.00020 0.01146 0.00501 0.01644 -0.04495 D11 -2.10828 0.00020 0.01101 0.00632 0.01731 -2.09098 D12 2.12772 0.00020 0.01126 0.00535 0.01659 2.14431 D13 -2.25161 0.00010 0.00731 0.00566 0.01299 -2.23862 D14 1.98467 0.00010 0.00686 0.00697 0.01386 1.99853 D15 -0.06251 0.00010 0.00711 0.00600 0.01314 -0.04937 D16 -1.17779 0.00017 -0.00545 -0.00254 -0.00801 -1.18580 D17 1.51854 -0.00016 -0.00659 -0.00613 -0.01272 1.50582 D18 -2.99817 -0.00066 -0.00604 -0.00433 -0.01041 -3.00858 D19 0.84305 0.00010 -0.00561 -0.00280 -0.00847 0.83458 D20 -2.74380 -0.00023 -0.00675 -0.00639 -0.01317 -2.75698 D21 -0.97733 -0.00072 -0.00620 -0.00459 -0.01087 -0.98819 D22 3.03068 -0.00014 -0.00443 -0.00167 -0.00609 3.02460 D23 -0.55617 -0.00046 -0.00557 -0.00526 -0.01079 -0.56696 D24 1.21031 -0.00096 -0.00502 -0.00346 -0.00849 1.20182 D25 1.91896 -0.00036 -0.00825 -0.01067 -0.01881 1.90015 D26 -2.23485 -0.00051 -0.00725 -0.01186 -0.01904 -2.25389 D27 -0.58432 -0.00033 -0.00153 -0.00298 -0.00456 -0.58888 D28 1.31317 -0.00008 -0.00458 -0.00661 -0.01129 1.30189 D29 -1.33722 -0.00035 -0.00603 -0.00774 -0.01379 -1.35101 D30 0.64725 0.00025 -0.00583 -0.00322 -0.00907 0.63818 D31 -2.94691 0.00006 -0.00600 -0.00265 -0.00866 -2.95557 D32 -1.11876 0.00039 -0.00379 -0.00358 -0.00737 -1.12613 D33 2.84431 0.00003 -0.00619 -0.00334 -0.00955 2.83476 D34 -0.74985 -0.00016 -0.00637 -0.00277 -0.00913 -0.75898 D35 1.07830 0.00017 -0.00416 -0.00369 -0.00785 1.07045 D36 -1.42712 0.00018 -0.00670 -0.00200 -0.00872 -1.43585 D37 1.26190 -0.00002 -0.00688 -0.00144 -0.00831 1.25360 D38 3.09005 0.00032 -0.00466 -0.00236 -0.00703 3.08303 D39 -2.74693 0.00029 0.00311 0.00082 0.00392 -2.74301 D40 0.64007 0.00042 0.00177 0.00088 0.00264 0.64271 D41 -0.06967 -0.00007 0.00252 -0.00277 -0.00026 -0.06994 D42 -2.96586 0.00007 0.00119 -0.00272 -0.00154 -2.96740 D43 1.71685 0.00008 0.00276 -0.00087 0.00195 1.71880 D44 -1.17934 0.00022 0.00142 -0.00081 0.00067 -1.17867 D45 0.39779 -0.00011 0.00058 0.00126 0.00185 0.39964 D46 0.92015 0.00002 -0.00274 -0.00326 -0.00606 0.91409 D47 -1.01183 -0.00009 -0.00554 -0.00407 -0.00966 -1.02148 D48 3.01404 -0.00009 -0.00429 -0.00366 -0.00795 3.00608 D49 -1.66186 -0.00019 -0.00158 0.00085 -0.00071 -1.66257 D50 -1.13950 -0.00006 -0.00490 -0.00367 -0.00863 -1.14813 D51 -3.07148 -0.00017 -0.00770 -0.00449 -0.01222 -3.08370 D52 0.95439 -0.00017 -0.00644 -0.00407 -0.01052 0.94387 D53 2.50706 -0.00001 -0.00142 0.00111 -0.00028 2.50678 D54 3.02942 0.00012 -0.00474 -0.00341 -0.00819 3.02123 D55 1.09744 0.00002 -0.00754 -0.00422 -0.01179 1.08566 D56 -1.15988 0.00001 -0.00628 -0.00381 -0.01008 -1.16996 D57 2.88900 -0.00012 0.00063 0.00113 0.00176 2.89076 D58 -0.02424 0.00010 0.00005 0.00233 0.00240 -0.02184 D59 -0.00771 0.00003 -0.00066 0.00113 0.00048 -0.00723 D60 -2.92095 0.00025 -0.00124 0.00234 0.00112 -2.91983 D61 -0.63919 -0.00045 0.00182 -0.00140 0.00044 -0.63875 D62 2.97185 -0.00027 0.00234 -0.00199 0.00034 2.97219 D63 1.15658 0.00011 0.00114 -0.00095 0.00014 1.15673 D64 2.73151 -0.00022 0.00126 -0.00012 0.00117 2.73268 D65 0.05937 -0.00003 0.00178 -0.00071 0.00107 0.06044 D66 -1.75590 0.00035 0.00058 0.00033 0.00088 -1.75502 D67 1.18272 -0.00029 -0.00703 -0.00352 -0.01054 1.17218 D68 -0.76696 -0.00030 -0.00596 -0.00289 -0.00889 -0.77585 D69 -2.86147 -0.00007 -0.00699 -0.00210 -0.00907 -2.87054 D70 -0.91697 -0.00036 -0.00647 -0.00425 -0.01070 -0.92768 D71 -2.86666 -0.00036 -0.00540 -0.00362 -0.00905 -2.87571 D72 1.32202 -0.00014 -0.00642 -0.00283 -0.00923 1.31278 D73 -3.03545 -0.00014 -0.00706 -0.00389 -0.01095 -3.04639 D74 1.29805 -0.00015 -0.00600 -0.00326 -0.00930 1.28876 D75 -0.79646 0.00008 -0.00702 -0.00247 -0.00948 -0.80593 D76 -1.81893 -0.00014 0.00093 0.00041 0.00136 -1.81757 D77 0.09884 0.00033 0.00502 0.00185 0.00687 0.10570 D78 2.76054 -0.00004 -0.00139 -0.00177 -0.00312 2.75742 D79 1.29674 -0.00034 -0.00017 0.00187 0.00169 1.29843 D80 -3.06869 0.00013 0.00392 0.00331 0.00720 -3.06148 D81 -0.40698 -0.00025 -0.00249 -0.00031 -0.00278 -0.40976 D82 -1.71987 0.00010 -0.00371 0.00011 -0.00352 -1.72339 D83 -0.13379 -0.00024 -0.00617 -0.00080 -0.00697 -0.14076 D84 3.03095 -0.00006 -0.00515 -0.00215 -0.00728 3.02367 D85 -0.91642 -0.00034 0.00686 0.00518 0.01211 -0.90431 D86 0.92919 -0.00004 0.00527 0.00245 0.00773 0.93692 D87 -2.74024 -0.00015 0.00134 0.00382 0.00520 -2.73504 D88 -0.10090 0.00010 0.00759 0.00495 0.01257 -0.08833 D89 1.74471 0.00040 0.00599 0.00222 0.00819 1.75290 D90 -1.92472 0.00029 0.00207 0.00359 0.00565 -1.91906 D91 -1.87432 -0.00060 -0.00044 0.00058 0.00021 -1.87411 D92 -0.02871 -0.00030 -0.00203 -0.00216 -0.00417 -0.03288 D93 2.58505 -0.00041 -0.00596 -0.00079 -0.00671 2.57834 D94 1.78607 -0.00012 0.00682 0.00470 0.01154 1.79761 D95 -2.65151 0.00018 0.00522 0.00197 0.00716 -2.64434 D96 -0.03775 0.00008 0.00130 0.00334 0.00463 -0.03312 D97 1.89615 0.00078 -0.00236 0.00101 -0.00144 1.89470 D98 -1.22347 0.00056 -0.00346 0.00414 0.00062 -1.22286 D99 -0.05155 0.00021 -0.00172 0.00178 0.00006 -0.05150 D100 3.11201 -0.00001 -0.00283 0.00491 0.00212 3.11413 D101 -2.70538 0.00016 0.00261 -0.00005 0.00252 -2.70285 D102 0.45819 -0.00007 0.00150 0.00308 0.00458 0.46277 D103 0.11689 0.00007 0.00490 -0.00050 0.00440 0.12128 D104 -3.04424 0.00027 0.00586 -0.00327 0.00255 -3.04169 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.036954 0.001800 NO RMS Displacement 0.008214 0.001200 NO Predicted change in Energy=-3.633746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891451 -1.275358 0.131391 2 1 0 -2.869025 -1.723128 0.269177 3 1 0 -1.304742 -1.542145 0.995017 4 6 0 -2.060113 0.268942 0.024885 5 1 0 -1.598421 0.779813 0.856037 6 1 0 -3.117424 0.508764 0.066081 7 6 0 -1.320743 -1.887614 -1.139776 8 1 0 -1.077748 -2.932329 -1.085925 9 6 0 -1.630660 -1.315763 -2.360013 10 1 0 -1.565412 -1.899745 -3.257791 11 6 0 -1.735108 0.063337 -2.442543 12 1 0 -1.743464 0.540339 -3.403577 13 6 0 -1.551693 0.813641 -1.297968 14 1 0 -1.473236 1.882213 -1.368138 15 6 0 1.024770 -1.530466 0.307827 16 6 0 0.728655 -1.078505 -1.071162 17 6 0 0.622121 0.303810 -1.055001 18 6 0 0.804028 0.750072 0.347526 19 8 0 0.945495 -0.400725 1.125879 20 1 0 1.066515 -1.664836 -1.892551 21 1 0 0.890602 0.958270 -1.850196 22 8 0 1.265738 -2.613608 0.740646 23 8 0 0.817039 1.841549 0.825873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084036 0.000000 3 H 1.077614 1.733949 0.000000 4 C 1.557131 2.163877 2.189013 0.000000 5 H 2.198797 2.867674 2.344579 1.079334 0.000000 6 H 2.165726 2.254838 2.890496 1.084951 1.733456 7 C 1.521982 2.099853 2.162625 2.560047 3.342984 8 H 2.211226 2.550910 2.512858 3.528041 4.221648 9 C 2.505342 2.934644 3.378416 2.895421 3.838680 10 H 3.461606 3.764320 4.275769 3.965337 4.909654 11 C 2.905458 3.439571 3.818324 2.497219 3.378262 12 H 3.976765 4.458620 4.886394 3.453733 4.268805 13 C 2.553903 3.259832 3.296739 1.518264 2.154778 14 H 3.520476 4.198513 4.164027 2.210787 2.485541 15 C 2.932670 3.898750 2.428784 3.582517 3.538228 16 C 2.889609 3.892987 2.935772 3.285446 3.547213 17 C 3.196771 4.248533 3.364956 2.891669 2.968073 18 C 3.378563 4.428790 3.181261 2.922138 2.455857 19 O 3.130854 4.127135 2.526565 3.270217 2.817444 20 H 3.605218 4.490539 3.738444 4.146307 4.542349 21 H 4.081127 5.080987 4.377996 3.563400 3.681138 22 O 3.482807 4.255761 2.796445 4.459002 4.442075 23 O 4.187282 5.157897 3.997493 3.375304 2.638682 6 7 8 9 10 6 H 0.000000 7 C 3.228743 0.000000 8 H 4.162754 1.073953 0.000000 9 C 3.380133 1.382765 2.131266 0.000000 10 H 4.388369 2.132134 2.453782 1.072985 0.000000 11 C 2.898689 2.382248 3.353587 1.385510 2.132397 12 H 3.731928 3.346407 4.227778 2.132338 2.450911 13 C 2.098831 2.715721 3.781781 2.380869 3.347172 14 H 2.578119 3.779815 4.838994 3.351962 4.228769 15 C 4.623275 2.779306 2.885887 3.770249 4.422561 16 C 4.313359 2.204404 2.588430 2.698850 3.273916 17 C 3.909352 2.929890 3.655558 3.066121 3.806999 18 C 3.938937 3.699204 4.376750 4.186424 5.063012 19 O 4.296237 3.532685 3.923596 4.430046 5.269561 20 H 5.105499 2.513027 2.618214 2.759551 2.974239 21 H 4.465248 3.673391 4.426654 3.433352 4.022633 22 O 5.423685 3.279167 2.988288 4.437072 4.951010 23 O 4.222985 4.726579 5.480428 5.109767 6.029068 11 12 13 14 15 11 C 0.000000 12 H 1.072934 0.000000 13 C 1.380815 2.131915 0.000000 14 H 2.128669 2.452888 1.073744 0.000000 15 C 4.209711 5.072068 3.835567 4.549205 0.000000 16 C 3.042139 3.764596 2.971807 3.701670 1.481069 17 C 2.745839 3.341818 2.245980 2.641956 2.320344 18 C 3.834488 4.539215 2.874215 3.067764 2.291541 19 O 4.487161 5.350894 3.685873 4.157184 1.397071 20 H 3.337388 3.878399 3.653955 4.393961 2.204873 21 H 2.836570 3.086416 2.508122 2.583365 3.296797 22 O 5.128723 6.014753 4.882611 5.671098 1.191048 23 O 4.511988 5.112492 3.343379 3.171860 3.417895 16 17 18 19 20 16 C 0.000000 17 C 1.386508 0.000000 18 C 2.315610 1.483010 0.000000 19 O 2.309414 2.314558 1.396489 0.000000 20 H 1.064244 2.185073 3.304334 3.274682 0.000000 21 H 2.186681 1.064300 2.209258 3.272140 2.629340 22 O 2.434676 3.485674 3.417904 2.268879 2.805991 23 O 3.483284 2.437277 1.191766 2.265899 4.443738 21 22 23 21 H 0.000000 22 O 4.428488 0.000000 23 O 2.819031 4.478507 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 0.857806 0.670849 1.495348 2 1 0 1.528260 1.046886 2.259692 3 1 0 -0.142311 0.913928 1.814615 4 6 0 1.048649 -0.870070 1.377867 5 1 0 0.162203 -1.406867 1.679573 6 1 0 1.838847 -1.177056 2.054967 7 6 0 1.225623 1.402421 0.212405 8 1 0 1.008409 2.454058 0.196500 9 6 0 2.236519 0.896990 -0.584255 10 1 0 2.758169 1.543710 -1.263175 11 6 0 2.363270 -0.477093 -0.708623 12 1 0 2.977063 -0.887096 -1.487303 13 6 0 1.492079 -1.290873 -0.011889 14 1 0 1.471012 -2.345278 -0.213657 15 6 0 -1.507517 1.093163 -0.186155 16 6 0 -0.406052 0.718784 -1.102767 17 6 0 -0.340298 -0.665355 -1.150111 18 6 0 -1.372527 -1.194054 -0.225827 19 8 0 -1.970267 -0.092435 0.390065 20 1 0 -0.143603 1.379494 -1.894726 21 1 0 -0.046531 -1.246247 -1.992131 22 8 0 -1.963343 2.157114 0.094605 23 8 0 -1.690994 -2.312694 0.034040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2072055 0.8977696 0.6842068 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0812502423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603999676 A.U. after 12 cycles Convg = 0.3722D-08 -V/T = 2.0020 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 0.000563349 -0.000081597 -0.000634931 2 1 -0.000100305 -0.000139608 0.000165260 3 1 -0.000199421 -0.000780365 0.000586876 4 6 -0.000120909 0.000705603 -0.000238809 5 1 -0.000005418 -0.000006388 0.000084100 6 1 0.000000450 -0.000084774 -0.000093056 7 6 0.008031785 0.003027501 0.000469706 8 1 -0.000334644 -0.000181297 -0.000133261 9 6 -0.000182285 0.000205532 -0.000340375 10 1 0.000031456 -0.000089193 0.000003725 11 6 -0.000256373 -0.000201720 -0.000044786 12 1 0.000060104 0.000008313 -0.000037273 13 6 0.008933667 -0.001988972 0.001426846 14 1 0.000211175 0.000021755 -0.000020629 15 6 0.000116955 0.000997972 0.000703989 16 6 -0.008522832 -0.002350296 -0.000021099 17 6 -0.007969871 0.001869989 -0.000155362 18 6 -0.000299368 0.000649671 -0.001027518 19 8 0.000301871 -0.001124394 -0.001215504 20 1 0.000209509 -0.000297248 0.000057475 21 1 -0.000352166 0.000284718 -0.000021294 22 8 -0.000101116 -0.000193486 0.000396223 23 8 -0.000015612 -0.000251717 0.000089698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933667 RMS 0.002134315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008498097 RMS 0.000860730 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -6.24D-05 DEPred=-3.63D-05 R= 1.72D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.9473D+00 3.1120D-01 Trust test= 1.72D+00 RLast= 1.04D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00281 0.00681 0.01450 0.01641 0.02046 Eigenvalues --- 0.02267 0.02504 0.02723 0.02889 0.03481 Eigenvalues --- 0.03606 0.03696 0.03789 0.04116 0.04123 Eigenvalues --- 0.04365 0.04574 0.05041 0.05130 0.05380 Eigenvalues --- 0.05883 0.06497 0.06718 0.07265 0.07516 Eigenvalues --- 0.08578 0.08966 0.09514 0.09951 0.10754 Eigenvalues --- 0.12334 0.12628 0.15245 0.15473 0.15703 Eigenvalues --- 0.17984 0.22100 0.23627 0.25164 0.25931 Eigenvalues --- 0.27350 0.29220 0.30508 0.33079 0.33469 Eigenvalues --- 0.33840 0.34333 0.35052 0.35079 0.35110 Eigenvalues --- 0.35226 0.35678 0.37356 0.38293 0.44728 Eigenvalues --- 0.48141 0.48877 0.51482 0.55655 1.06185 Eigenvalues --- 1.095181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.58888126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89151 -0.74700 -0.50185 0.32094 0.03640 Iteration 1 RMS(Cart)= 0.00831584 RMS(Int)= 0.00005558 Iteration 2 RMS(Cart)= 0.00005134 RMS(Int)= 0.00003284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003284 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04853 0.00017 0.00112 -0.00029 0.00083 2.04936 R2 2.03639 -0.00025 0.00033 0.00149 0.00187 2.03826 R3 2.94255 0.00044 0.00235 0.00047 0.00283 2.94538 R4 2.87613 0.00031 0.00027 -0.00149 -0.00121 2.87492 R5 4.58974 -0.00074 0.02273 0.00620 0.02904 4.61878 R6 5.54781 -0.00090 0.00838 0.00655 0.01484 5.56265 R7 2.03965 0.00006 0.00039 -0.00038 0.00001 2.03966 R8 2.05026 -0.00002 -0.00006 -0.00017 -0.00023 2.05003 R9 2.86910 -0.00010 0.00062 -0.00117 -0.00052 2.86858 R10 2.02948 0.00009 0.00028 -0.00009 0.00019 2.02967 R11 2.61305 -0.00001 0.00111 0.00015 0.00127 2.61432 R12 4.16572 -0.00660 0.00001 0.00000 0.00000 4.16572 R13 2.02765 0.00005 0.00039 -0.00026 0.00013 2.02778 R14 2.61823 -0.00062 -0.00081 0.00018 -0.00061 2.61762 R15 2.02755 0.00004 0.00034 -0.00022 0.00013 2.02768 R16 2.60936 0.00000 0.00090 0.00007 0.00097 2.61033 R17 2.02908 0.00004 0.00007 0.00003 0.00010 2.02918 R18 4.24429 -0.00850 0.00000 0.00000 0.00000 4.24429 R19 2.79881 0.00023 0.00120 -0.00024 0.00101 2.79982 R20 2.64008 -0.00137 -0.00216 -0.00034 -0.00249 2.63759 R21 2.25075 0.00030 0.00028 0.00015 0.00044 2.25119 R22 2.62012 0.00086 0.00040 0.00020 0.00060 2.62072 R23 2.01113 0.00019 0.00126 -0.00057 0.00069 2.01182 R24 2.80248 -0.00091 -0.00104 -0.00105 -0.00211 2.80038 R25 2.01124 0.00010 0.00098 -0.00071 0.00027 2.01151 R26 2.63898 0.00020 -0.00027 0.00058 0.00028 2.63926 R27 2.25211 -0.00019 -0.00049 0.00028 -0.00020 2.25191 A1 1.86174 -0.00034 -0.00215 -0.00145 -0.00357 1.85817 A2 1.89723 0.00038 -0.00161 -0.00007 -0.00168 1.89555 A3 1.85266 0.00023 0.00000 -0.00102 -0.00104 1.85162 A4 1.93834 -0.00014 -0.00005 0.00225 0.00218 1.94052 A5 1.94508 0.00042 0.00341 0.00004 0.00338 1.94846 A6 1.96324 -0.00051 0.00012 0.00000 0.00017 1.96341 A7 1.86947 -0.00139 -0.00522 -0.00374 -0.00909 1.86039 A8 1.34279 -0.00155 -0.00525 -0.00312 -0.00833 1.33447 A9 1.95025 -0.00017 -0.00149 0.00146 -0.00006 1.95020 A10 1.89883 0.00014 -0.00144 0.00026 -0.00118 1.89765 A11 1.95965 -0.00003 0.00001 0.00021 0.00028 1.95993 A12 1.85771 0.00002 0.00113 -0.00072 0.00042 1.85813 A13 1.93681 0.00014 0.00109 0.00004 0.00111 1.93792 A14 1.85471 -0.00009 0.00081 -0.00146 -0.00066 1.85405 A15 2.02004 -0.00023 0.00185 -0.00065 0.00115 2.02119 A16 2.07902 0.00021 -0.00178 -0.00024 -0.00198 2.07704 A17 1.74666 0.00066 -0.00132 0.00047 -0.00088 1.74578 A18 2.09123 -0.00011 -0.00200 -0.00009 -0.00210 2.08913 A19 1.71645 0.00051 0.00314 0.00178 0.00494 1.72139 A20 1.65494 -0.00084 0.00233 -0.00004 0.00228 1.65721 A21 2.09400 0.00001 -0.00053 -0.00014 -0.00068 2.09332 A22 2.07271 -0.00014 0.00083 -0.00021 0.00062 2.07333 A23 2.09034 0.00010 0.00011 0.00032 0.00043 2.09077 A24 2.09031 -0.00003 -0.00104 0.00069 -0.00035 2.08996 A25 2.07313 0.00001 0.00041 0.00002 0.00044 2.07357 A26 2.09662 -0.00002 0.00036 -0.00072 -0.00036 2.09625 A27 2.07465 0.00004 -0.00023 0.00007 -0.00012 2.07452 A28 2.02466 -0.00001 -0.00025 0.00057 0.00030 2.02497 A29 1.71976 0.00080 0.00136 0.00040 0.00171 1.72148 A30 2.09012 -0.00010 0.00069 -0.00019 0.00050 2.09062 A31 1.66583 -0.00049 -0.00159 -0.00018 -0.00177 1.66406 A32 1.73377 -0.00012 -0.00019 -0.00122 -0.00138 1.73239 A33 1.35287 0.00001 0.00980 0.00411 0.01390 1.36677 A34 1.65776 0.00004 -0.00176 -0.00413 -0.00583 1.65193 A35 1.86197 -0.00016 -0.00033 -0.00023 -0.00057 1.86140 A36 2.28671 0.00017 0.00164 -0.00109 0.00058 2.28729 A37 2.13422 -0.00001 -0.00126 0.00131 0.00002 2.13424 A38 0.82306 0.00045 -0.00014 -0.00108 -0.00121 0.82184 A39 1.66697 -0.00001 0.00825 0.00314 0.01142 1.67839 A40 2.31321 0.00004 -0.00553 -0.00315 -0.00868 2.30453 A41 1.67383 0.00040 0.00983 0.00066 0.01045 1.68428 A42 1.87011 0.00022 0.00143 0.00086 0.00225 1.87236 A43 1.63975 -0.00033 -0.00063 -0.00099 -0.00156 1.63819 A44 1.88467 -0.00016 -0.00111 -0.00020 -0.00136 1.88331 A45 2.07947 -0.00008 -0.00319 0.00002 -0.00320 2.07626 A46 2.19279 0.00011 -0.00086 -0.00003 -0.00091 2.19189 A47 1.87488 0.00048 0.00007 -0.00080 -0.00080 1.87408 A48 1.72412 0.00016 -0.00444 -0.00067 -0.00514 1.71897 A49 1.59454 -0.00061 0.00316 -0.00137 0.00185 1.59640 A50 1.87717 -0.00015 0.00065 0.00060 0.00131 1.87848 A51 2.19564 0.00029 0.00068 0.00078 0.00144 2.19707 A52 2.08360 -0.00013 -0.00115 0.00013 -0.00100 2.08260 A53 1.86666 -0.00007 -0.00070 -0.00062 -0.00133 1.86533 A54 2.28700 0.00024 0.00080 0.00047 0.00128 2.28828 A55 2.12928 -0.00016 -0.00014 0.00016 0.00003 2.12931 A56 1.92385 0.00053 0.00096 0.00045 0.00145 1.92530 D1 2.67689 -0.00013 0.01152 0.00362 0.01514 2.69203 D2 2.70118 -0.00027 0.00346 0.00030 0.00379 2.70497 D3 -1.54168 0.00004 0.00826 0.00390 0.01217 -1.52951 D4 -1.51739 -0.00010 0.00020 0.00058 0.00082 -1.51657 D5 0.66209 -0.00041 0.01097 0.00565 0.01669 0.67878 D6 0.68638 -0.00056 0.00292 0.00233 0.00534 0.69172 D7 1.99808 -0.00012 0.00618 0.00260 0.00879 2.00687 D8 -0.04795 -0.00014 0.00657 0.00247 0.00904 -0.03890 D9 -2.09585 -0.00009 0.00648 0.00398 0.01045 -2.08540 D10 -0.04495 0.00015 0.00981 0.00311 0.01289 -0.03206 D11 -2.09098 0.00014 0.01019 0.00297 0.01315 -2.07783 D12 2.14431 0.00018 0.01010 0.00448 0.01455 2.15885 D13 -2.23862 0.00010 0.00523 0.00130 0.00653 -2.23209 D14 1.99853 0.00009 0.00561 0.00116 0.00679 2.00532 D15 -0.04937 0.00013 0.00552 0.00267 0.00819 -0.04118 D16 -1.18580 0.00018 -0.00139 -0.00075 -0.00212 -1.18792 D17 1.50582 -0.00016 -0.00627 -0.00301 -0.00926 1.49656 D18 -3.00858 -0.00069 -0.00485 -0.00285 -0.00769 -3.01627 D19 0.83458 0.00011 -0.00219 -0.00304 -0.00523 0.82935 D20 -2.75698 -0.00023 -0.00707 -0.00530 -0.01238 -2.76936 D21 -0.98819 -0.00076 -0.00566 -0.00514 -0.01080 -0.99900 D22 3.02460 -0.00014 0.00050 -0.00002 0.00049 3.02509 D23 -0.56696 -0.00048 -0.00438 -0.00228 -0.00665 -0.57362 D24 1.20182 -0.00101 -0.00296 -0.00212 -0.00508 1.19674 D25 1.90015 -0.00043 -0.01482 -0.00671 -0.02145 1.87870 D26 -2.25389 -0.00046 -0.01612 -0.00467 -0.02074 -2.27463 D27 -0.58888 -0.00029 -0.00170 -0.00222 -0.00393 -0.59281 D28 1.30189 -0.00007 -0.00754 -0.00377 -0.01136 1.29052 D29 -1.35101 -0.00037 -0.01257 -0.00433 -0.01681 -1.36782 D30 0.63818 0.00025 -0.00379 -0.00177 -0.00556 0.63262 D31 -2.95557 0.00006 -0.00313 -0.00079 -0.00389 -2.95946 D32 -1.12613 0.00035 -0.00267 -0.00181 -0.00446 -1.13059 D33 2.83476 0.00011 -0.00490 0.00036 -0.00455 2.83021 D34 -0.75898 -0.00009 -0.00424 0.00135 -0.00288 -0.76187 D35 1.07045 0.00020 -0.00378 0.00032 -0.00345 1.06700 D36 -1.43585 0.00016 -0.00256 -0.00129 -0.00386 -1.43970 D37 1.25360 -0.00004 -0.00189 -0.00030 -0.00219 1.25140 D38 3.08303 0.00025 -0.00144 -0.00133 -0.00276 3.08027 D39 -2.74301 0.00032 0.00304 0.00030 0.00333 -2.73968 D40 0.64271 0.00044 0.00116 0.00040 0.00157 0.64428 D41 -0.06994 -0.00006 -0.00105 -0.00221 -0.00325 -0.07319 D42 -2.96740 0.00006 -0.00294 -0.00211 -0.00501 -2.97241 D43 1.71880 0.00000 0.00360 -0.00017 0.00346 1.72226 D44 -1.17867 0.00012 0.00172 -0.00007 0.00170 -1.17697 D45 0.39964 -0.00002 0.00048 0.00166 0.00215 0.40179 D46 0.91409 0.00003 -0.00719 -0.00128 -0.00852 0.90557 D47 -1.02148 0.00000 -0.00993 -0.00151 -0.01149 -1.03298 D48 3.00608 -0.00004 -0.00919 -0.00133 -0.01055 2.99553 D49 -1.66257 -0.00009 -0.00198 0.00172 -0.00022 -1.66279 D50 -1.14813 -0.00004 -0.00965 -0.00122 -0.01088 -1.15901 D51 -3.08370 -0.00007 -0.01238 -0.00145 -0.01386 -3.09756 D52 0.94387 -0.00011 -0.01164 -0.00126 -0.01292 0.93095 D53 2.50678 0.00011 -0.00103 0.00149 0.00050 2.50728 D54 3.02123 0.00017 -0.00870 -0.00145 -0.01017 3.01106 D55 1.08566 0.00014 -0.01144 -0.00168 -0.01314 1.07251 D56 -1.16996 0.00009 -0.01070 -0.00149 -0.01220 -1.18216 D57 2.89076 -0.00008 -0.00026 0.00067 0.00039 2.89115 D58 -0.02184 0.00012 0.00101 0.00079 0.00181 -0.02004 D59 -0.00723 0.00005 -0.00205 0.00084 -0.00121 -0.00844 D60 -2.91983 0.00025 -0.00078 0.00096 0.00020 -2.91963 D61 -0.63875 -0.00046 0.00004 -0.00003 0.00001 -0.63874 D62 2.97219 -0.00028 -0.00039 -0.00126 -0.00166 2.97053 D63 1.15673 0.00020 0.00064 0.00034 0.00094 1.15766 D64 2.73268 -0.00025 0.00152 -0.00010 0.00143 2.73411 D65 0.06044 -0.00007 0.00109 -0.00133 -0.00024 0.06020 D66 -1.75502 0.00040 0.00211 0.00027 0.00235 -1.75267 D67 1.17218 -0.00025 -0.01016 -0.00199 -0.01210 1.16008 D68 -0.77585 -0.00029 -0.00911 -0.00215 -0.01125 -0.78710 D69 -2.87054 -0.00006 -0.00808 -0.00194 -0.00999 -2.88053 D70 -0.92768 -0.00034 -0.00983 -0.00211 -0.01191 -0.93958 D71 -2.87571 -0.00038 -0.00879 -0.00226 -0.01106 -2.88677 D72 1.31278 -0.00015 -0.00775 -0.00205 -0.00979 1.30299 D73 -3.04639 -0.00009 -0.01011 -0.00161 -0.01169 -3.05808 D74 1.28876 -0.00013 -0.00906 -0.00176 -0.01084 1.27792 D75 -0.80593 0.00011 -0.00803 -0.00155 -0.00957 -0.81551 D76 -1.81757 -0.00020 -0.00018 -0.00138 -0.00155 -1.81912 D77 0.10570 0.00015 0.00487 -0.00024 0.00459 0.11029 D78 2.75742 -0.00004 -0.00458 -0.00061 -0.00516 2.75226 D79 1.29843 -0.00031 0.00190 -0.00222 -0.00031 1.29812 D80 -3.06148 0.00004 0.00696 -0.00108 0.00582 -3.05566 D81 -0.40976 -0.00015 -0.00250 -0.00146 -0.00393 -0.41369 D82 -1.72339 0.00005 -0.00102 -0.00187 -0.00283 -1.72623 D83 -0.14076 -0.00010 -0.00359 0.00001 -0.00357 -0.14433 D84 3.02367 0.00000 -0.00551 0.00080 -0.00468 3.01899 D85 -0.90431 -0.00044 0.00920 0.00241 0.01163 -0.89268 D86 0.93692 -0.00012 0.00449 0.00157 0.00605 0.94297 D87 -2.73504 -0.00017 0.00458 0.00449 0.00907 -2.72597 D88 -0.08833 0.00000 0.01158 0.00217 0.01377 -0.07456 D89 1.75290 0.00032 0.00688 0.00133 0.00818 1.76108 D90 -1.91906 0.00027 0.00697 0.00426 0.01121 -1.90786 D91 -1.87411 -0.00047 0.00043 0.00116 0.00167 -1.87244 D92 -0.03288 -0.00016 -0.00428 0.00032 -0.00391 -0.03679 D93 2.57834 -0.00020 -0.00418 0.00325 -0.00089 2.57745 D94 1.79761 -0.00019 0.01149 0.00155 0.01308 1.81069 D95 -2.64434 0.00012 0.00678 0.00072 0.00749 -2.63685 D96 -0.03312 0.00008 0.00687 0.00364 0.01051 -0.02261 D97 1.89470 0.00069 0.00072 -0.00124 -0.00060 1.89411 D98 -1.22286 0.00048 0.00226 -0.00199 0.00022 -1.22263 D99 -0.05150 0.00015 0.00224 -0.00028 0.00195 -0.04955 D100 3.11413 -0.00006 0.00377 -0.00103 0.00277 3.11690 D101 -2.70285 0.00004 0.00158 -0.00320 -0.00165 -2.70450 D102 0.46277 -0.00017 0.00312 -0.00395 -0.00083 0.46194 D103 0.12128 0.00002 0.00100 0.00017 0.00118 0.12246 D104 -3.04169 0.00021 -0.00035 0.00084 0.00047 -3.04121 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.034583 0.001800 NO RMS Displacement 0.008324 0.001200 NO Predicted change in Energy=-2.459134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896156 -1.282763 0.126911 2 1 0 -2.877906 -1.725284 0.255079 3 1 0 -1.319910 -1.560446 0.995368 4 6 0 -2.057002 0.264439 0.028830 5 1 0 -1.591162 0.768377 0.861905 6 1 0 -3.113112 0.508351 0.073521 7 6 0 -1.322632 -1.890112 -1.144575 8 1 0 -1.085041 -2.936478 -1.097030 9 6 0 -1.632044 -1.312192 -2.362839 10 1 0 -1.568244 -1.893143 -3.262767 11 6 0 -1.735831 0.066949 -2.439867 12 1 0 -1.744019 0.547459 -3.399230 13 6 0 -1.550315 0.813509 -1.292564 14 1 0 -1.469869 1.882234 -1.358819 15 6 0 1.027776 -1.522681 0.316528 16 6 0 0.726679 -1.081740 -1.065519 17 6 0 0.623962 0.301260 -1.058996 18 6 0 0.807503 0.758336 0.338648 19 8 0 0.948767 -0.387436 1.124676 20 1 0 1.068794 -1.673714 -1.881557 21 1 0 0.891018 0.950500 -1.859126 22 8 0 1.273159 -2.601788 0.757503 23 8 0 0.821309 1.852889 0.809619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084474 0.000000 3 H 1.078603 1.732787 0.000000 4 C 1.558630 2.164272 2.192648 0.000000 5 H 2.200095 2.870940 2.348363 1.079340 0.000000 6 H 2.166085 2.253312 2.888823 1.084831 1.733637 7 C 1.521341 2.098828 2.165189 2.560913 3.341503 8 H 2.211495 2.551383 2.515305 3.529610 4.221320 9 C 2.503893 2.928535 3.381806 2.895935 3.837892 10 H 3.459770 3.757477 4.278326 3.965937 4.908884 11 C 2.904441 3.432080 3.823904 2.497322 3.378554 12 H 3.975742 4.450285 4.892404 3.453933 4.269595 13 C 2.555166 3.256251 3.305054 1.517989 2.155329 14 H 3.522261 4.195405 4.173336 2.210781 2.487369 15 C 2.939879 3.911416 2.444152 3.576650 3.522104 16 C 2.888176 3.892449 2.943627 3.280042 3.536988 17 C 3.204138 4.254028 3.386000 2.893491 2.968979 18 C 3.394215 4.444952 3.214641 2.923237 2.455096 19 O 3.144954 4.146018 2.557258 3.265037 2.802891 20 H 3.602459 4.488242 3.741047 4.144468 4.534949 21 H 4.086581 5.082762 4.397862 3.567335 3.687601 22 O 3.490276 4.272239 2.804457 4.453784 4.424166 23 O 4.205119 5.176391 4.033631 3.378976 2.645547 6 7 8 9 10 6 H 0.000000 7 C 3.231440 0.000000 8 H 4.165347 1.074054 0.000000 9 C 3.382867 1.383436 2.130679 0.000000 10 H 4.391425 2.132386 2.452030 1.073054 0.000000 11 C 2.899803 2.382982 3.353702 1.385184 2.132419 12 H 3.733087 3.347056 4.227552 2.131887 2.450725 13 C 2.098009 2.717224 3.783797 2.381339 3.347833 14 H 2.576703 3.781293 4.841138 3.352419 4.229441 15 C 4.618560 2.791817 2.908774 3.781263 4.437106 16 C 4.309269 2.204402 2.592948 2.701799 3.279168 17 C 3.910397 2.932348 3.661296 3.064767 3.804968 18 C 3.937513 3.708329 4.392556 4.187661 5.064060 19 O 4.290248 3.544967 3.945880 4.436048 5.277514 20 H 5.106082 2.511750 2.617071 2.767102 2.984938 21 H 4.468073 3.671499 4.426534 3.426272 4.013039 22 O 5.420348 3.295833 3.018678 4.454189 4.973763 23 O 4.222475 4.735548 5.496137 5.108930 6.027192 11 12 13 14 15 11 C 0.000000 12 H 1.073002 0.000000 13 C 1.381329 2.132216 0.000000 14 H 2.129474 2.453581 1.073795 0.000000 15 C 4.214517 5.076926 3.833212 4.542958 0.000000 16 C 3.045040 3.768930 2.971232 3.700809 1.481601 17 C 2.744144 3.338359 2.245982 2.640739 2.319890 18 C 3.829714 4.530614 2.867613 3.054663 2.291734 19 O 4.485476 5.347041 3.678414 4.143544 1.395753 20 H 3.347766 3.892152 3.659634 4.400322 2.203650 21 H 2.831652 3.078600 2.509953 2.586933 3.296786 22 O 5.138030 6.024910 4.882523 5.666522 1.191278 23 O 4.504187 5.098967 3.335279 3.154756 3.417636 16 17 18 19 20 16 C 0.000000 17 C 1.386824 0.000000 18 C 2.316052 1.481895 0.000000 19 O 2.308319 2.312622 1.396635 0.000000 20 H 1.064610 2.185178 3.303400 3.272057 0.000000 21 H 2.187880 1.064444 2.207739 3.270548 2.630324 22 O 2.435693 3.485515 3.417997 2.267906 2.804947 23 O 3.483840 2.436846 1.191659 2.265957 4.443040 21 22 23 21 H 0.000000 22 O 4.428491 0.000000 23 O 2.818043 4.477837 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 0.871178 0.687333 1.490255 2 1 0 1.554036 1.060609 2.245540 3 1 0 -0.122070 0.947246 1.820842 4 6 0 1.043177 -0.858163 1.384490 5 1 0 0.150410 -1.381636 1.690951 6 1 0 1.829968 -1.168355 2.063901 7 6 0 1.238079 1.403538 0.199165 8 1 0 1.033957 2.457740 0.175009 9 6 0 2.243462 0.881705 -0.595058 10 1 0 2.769364 1.518254 -1.280389 11 6 0 2.359554 -0.494119 -0.706261 12 1 0 2.968793 -0.915986 -1.482269 13 6 0 1.482502 -1.295240 -0.001240 14 1 0 1.452111 -2.351178 -0.193875 15 6 0 -1.509626 1.093603 -0.185933 16 6 0 -0.405685 0.718553 -1.100151 17 6 0 -0.343359 -0.666048 -1.147880 18 6 0 -1.374660 -1.193840 -0.223831 19 8 0 -1.970872 -0.090650 0.391062 20 1 0 -0.148200 1.378064 -1.895224 21 1 0 -0.049559 -1.248742 -1.988825 22 8 0 -1.968576 2.157370 0.091392 23 8 0 -1.693870 -2.311714 0.037922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2071305 0.8960983 0.6831821 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7633297935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604040120 A.U. after 12 cycles Convg = 0.3754D-08 -V/T = 2.0020 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 -0.000106856 0.000086517 0.000146057 2 1 0.000017810 0.000015017 0.000049808 3 1 0.000149014 -0.000430988 -0.000158932 4 6 0.000039355 0.000052016 -0.000031098 5 1 -0.000000399 -0.000000766 0.000043281 6 1 -0.000045616 -0.000052695 0.000026501 7 6 0.008326867 0.003346700 0.000338575 8 1 -0.000090450 -0.000035551 0.000035223 9 6 -0.000067913 0.000011555 -0.000090901 10 1 0.000036099 0.000010789 0.000013425 11 6 -0.000051730 -0.000075894 -0.000058276 12 1 -0.000012518 0.000019380 0.000008702 13 6 0.009322090 -0.002336018 0.001132427 14 1 0.000170009 -0.000026171 -0.000023404 15 6 -0.000508552 0.000503758 0.000571439 16 6 -0.007948447 -0.002913300 -0.000689019 17 6 -0.008675239 0.002248805 -0.000604695 18 6 -0.000201832 0.000081340 -0.000617319 19 8 0.000272190 -0.000523245 -0.000302154 20 1 0.000005828 -0.000086728 0.000066157 21 1 -0.000376079 0.000058322 -0.000065319 22 8 -0.000271628 0.000110014 0.000109480 23 8 0.000017995 -0.000062858 0.000100043 ------------------------------------------------------------------- Cartesian Forces: Max 0.009322090 RMS 0.002185100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008887362 RMS 0.000891541 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -4.04D-05 DEPred=-2.46D-05 R= 1.64D+00 SS= 1.41D+00 RLast= 9.55D-02 DXNew= 3.9473D+00 2.8639D-01 Trust test= 1.64D+00 RLast= 9.55D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00245 0.00565 0.01460 0.01598 0.02044 Eigenvalues --- 0.02291 0.02503 0.02721 0.02897 0.03391 Eigenvalues --- 0.03526 0.03699 0.03754 0.04058 0.04145 Eigenvalues --- 0.04317 0.04557 0.05033 0.05125 0.05413 Eigenvalues --- 0.05970 0.06445 0.06904 0.07273 0.07533 Eigenvalues --- 0.08582 0.09106 0.09537 0.10072 0.10920 Eigenvalues --- 0.12322 0.12791 0.15309 0.15458 0.15710 Eigenvalues --- 0.18009 0.22075 0.23344 0.24921 0.25689 Eigenvalues --- 0.27625 0.29329 0.30122 0.33030 0.33508 Eigenvalues --- 0.33877 0.34339 0.35051 0.35079 0.35111 Eigenvalues --- 0.35226 0.35674 0.37058 0.38233 0.41439 Eigenvalues --- 0.45376 0.48631 0.51357 0.55703 1.06300 Eigenvalues --- 1.095131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.30615935D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21903 -0.03042 -0.30942 0.03923 0.08157 Iteration 1 RMS(Cart)= 0.00417874 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04936 -0.00002 0.00050 -0.00011 0.00038 2.04974 R2 2.03826 -0.00074 0.00034 -0.00038 -0.00003 2.03823 R3 2.94538 -0.00016 0.00125 -0.00075 0.00051 2.94589 R4 2.87492 0.00051 -0.00010 -0.00012 -0.00021 2.87471 R5 4.61878 -0.00112 0.00543 0.00014 0.00560 4.62438 R6 5.56265 -0.00095 0.00155 0.00091 0.00243 5.56508 R7 2.03966 0.00003 0.00009 0.00010 0.00019 2.03985 R8 2.05003 0.00003 -0.00004 0.00010 0.00006 2.05009 R9 2.86858 0.00016 -0.00004 0.00011 0.00007 2.86865 R10 2.02967 0.00002 0.00017 -0.00003 0.00014 2.02981 R11 2.61432 -0.00026 0.00057 -0.00016 0.00042 2.61473 R12 4.16572 -0.00701 0.00000 0.00000 0.00000 4.16572 R13 2.02778 -0.00001 0.00014 -0.00008 0.00006 2.02784 R14 2.61762 -0.00071 -0.00023 -0.00013 -0.00035 2.61727 R15 2.02768 0.00000 0.00012 -0.00002 0.00010 2.02778 R16 2.61033 -0.00026 0.00035 0.00001 0.00037 2.61070 R17 2.02918 -0.00001 0.00005 -0.00004 0.00002 2.02919 R18 4.24429 -0.00889 0.00000 0.00000 0.00000 4.24429 R19 2.79982 0.00026 0.00055 0.00035 0.00091 2.80073 R20 2.63759 -0.00068 -0.00171 -0.00036 -0.00207 2.63552 R21 2.25119 -0.00012 0.00007 -0.00004 0.00003 2.25122 R22 2.62072 0.00074 0.00007 -0.00001 0.00006 2.62077 R23 2.01182 0.00000 0.00050 -0.00012 0.00037 2.01219 R24 2.80038 -0.00036 -0.00120 -0.00053 -0.00173 2.79864 R25 2.01151 -0.00001 0.00033 -0.00017 0.00015 2.01166 R26 2.63926 0.00008 0.00027 0.00013 0.00040 2.63966 R27 2.25191 -0.00002 -0.00015 0.00003 -0.00013 2.25178 A1 1.85817 -0.00029 -0.00127 0.00013 -0.00112 1.85705 A2 1.89555 0.00036 -0.00059 0.00018 -0.00041 1.89514 A3 1.85162 0.00032 0.00019 0.00023 0.00041 1.85203 A4 1.94052 -0.00007 0.00105 0.00009 0.00112 1.94164 A5 1.94846 0.00028 0.00062 -0.00076 -0.00015 1.94831 A6 1.96341 -0.00055 -0.00016 0.00017 0.00003 1.96344 A7 1.86039 -0.00128 -0.00137 -0.00021 -0.00164 1.85875 A8 1.33447 -0.00144 -0.00150 -0.00024 -0.00173 1.33274 A9 1.95020 -0.00015 -0.00036 0.00020 -0.00017 1.95002 A10 1.89765 0.00011 -0.00074 -0.00020 -0.00094 1.89671 A11 1.95993 -0.00003 0.00008 -0.00025 -0.00016 1.95978 A12 1.85813 0.00000 0.00046 -0.00025 0.00021 1.85834 A13 1.93792 0.00011 0.00051 0.00031 0.00081 1.93873 A14 1.85405 -0.00004 0.00006 0.00018 0.00024 1.85429 A15 2.02119 -0.00029 0.00046 -0.00047 -0.00002 2.02118 A16 2.07704 0.00025 -0.00049 -0.00007 -0.00055 2.07649 A17 1.74578 0.00081 -0.00068 0.00018 -0.00051 1.74527 A18 2.08913 -0.00007 -0.00103 0.00020 -0.00084 2.08828 A19 1.72139 0.00039 0.00202 0.00020 0.00222 1.72361 A20 1.65721 -0.00093 0.00094 0.00037 0.00131 1.65852 A21 2.09332 0.00008 -0.00037 0.00022 -0.00015 2.09317 A22 2.07333 -0.00011 0.00030 -0.00027 0.00004 2.07337 A23 2.09077 0.00001 0.00016 0.00005 0.00021 2.09098 A24 2.08996 0.00006 -0.00030 0.00031 0.00001 2.08997 A25 2.07357 -0.00010 0.00005 -0.00013 -0.00008 2.07349 A26 2.09625 0.00000 0.00007 -0.00017 -0.00010 2.09615 A27 2.07452 0.00012 -0.00026 0.00067 0.00042 2.07494 A28 2.02497 -0.00006 0.00020 0.00008 0.00028 2.02525 A29 1.72148 0.00084 0.00070 0.00029 0.00097 1.72245 A30 2.09062 -0.00013 0.00026 -0.00022 0.00003 2.09065 A31 1.66406 -0.00054 -0.00038 -0.00039 -0.00077 1.66328 A32 1.73239 -0.00012 -0.00075 -0.00106 -0.00180 1.73059 A33 1.36677 -0.00003 0.00397 0.00411 0.00809 1.37486 A34 1.65193 0.00001 -0.00164 -0.00354 -0.00517 1.64676 A35 1.86140 0.00013 -0.00019 0.00018 -0.00001 1.86139 A36 2.28729 -0.00007 0.00031 0.00001 0.00032 2.28761 A37 2.13424 -0.00007 -0.00012 -0.00020 -0.00031 2.13393 A38 0.82184 0.00037 -0.00001 -0.00048 -0.00049 0.82135 A39 1.67839 -0.00010 0.00323 0.00252 0.00576 1.68415 A40 2.30453 0.00007 -0.00221 -0.00247 -0.00470 2.29983 A41 1.68428 0.00021 0.00325 0.00069 0.00393 1.68821 A42 1.87236 0.00016 0.00053 0.00037 0.00088 1.87324 A43 1.63819 -0.00026 -0.00010 -0.00089 -0.00096 1.63724 A44 1.88331 -0.00022 -0.00061 -0.00023 -0.00084 1.88247 A45 2.07626 0.00005 -0.00117 0.00031 -0.00087 2.07539 A46 2.19189 0.00013 -0.00007 -0.00008 -0.00016 2.19173 A47 1.87408 0.00049 -0.00003 -0.00047 -0.00052 1.87357 A48 1.71897 0.00012 -0.00202 -0.00107 -0.00309 1.71588 A49 1.59640 -0.00054 0.00008 -0.00078 -0.00069 1.59570 A50 1.87848 -0.00019 0.00058 0.00012 0.00071 1.87919 A51 2.19707 0.00019 0.00088 0.00036 0.00124 2.19831 A52 2.08260 -0.00001 -0.00058 0.00074 0.00016 2.08276 A53 1.86533 0.00019 -0.00058 0.00018 -0.00041 1.86492 A54 2.28828 0.00004 0.00070 0.00022 0.00092 2.28920 A55 2.12931 -0.00022 -0.00013 -0.00039 -0.00052 2.12879 A56 1.92530 0.00008 0.00071 -0.00013 0.00058 1.92588 D1 2.69203 -0.00015 0.00439 0.00312 0.00753 2.69956 D2 2.70497 -0.00032 0.00112 0.00063 0.00174 2.70671 D3 -1.52951 0.00007 0.00350 0.00346 0.00697 -1.52254 D4 -1.51657 -0.00011 0.00023 0.00097 0.00119 -1.51538 D5 0.67878 -0.00050 0.00458 0.00316 0.00777 0.68654 D6 0.69172 -0.00068 0.00130 0.00067 0.00198 0.69370 D7 2.00687 -0.00010 0.00075 0.00220 0.00295 2.00982 D8 -0.03890 -0.00009 0.00086 0.00252 0.00338 -0.03552 D9 -2.08540 -0.00009 0.00121 0.00257 0.00378 -2.08163 D10 -0.03206 0.00008 0.00204 0.00189 0.00392 -0.02813 D11 -2.07783 0.00010 0.00215 0.00221 0.00436 -2.07347 D12 2.15885 0.00009 0.00250 0.00226 0.00475 2.16360 D13 -2.23209 0.00019 0.00051 0.00270 0.00322 -2.22888 D14 2.00532 0.00021 0.00063 0.00302 0.00365 2.00897 D15 -0.04118 0.00021 0.00097 0.00307 0.00404 -0.03714 D16 -1.18792 0.00007 0.00102 -0.00119 -0.00016 -1.18808 D17 1.49656 -0.00021 -0.00163 -0.00189 -0.00351 1.49305 D18 -3.01627 -0.00074 -0.00107 -0.00137 -0.00244 -3.01870 D19 0.82935 0.00005 -0.00006 -0.00129 -0.00134 0.82801 D20 -2.76936 -0.00023 -0.00271 -0.00200 -0.00469 -2.77405 D21 -0.99900 -0.00076 -0.00215 -0.00148 -0.00362 -1.00262 D22 3.02509 -0.00026 0.00171 -0.00165 0.00006 3.02515 D23 -0.57362 -0.00054 -0.00094 -0.00235 -0.00329 -0.57691 D24 1.19674 -0.00107 -0.00039 -0.00183 -0.00222 1.19452 D25 1.87870 -0.00021 -0.00624 -0.00464 -0.01087 1.86783 D26 -2.27463 -0.00028 -0.00616 -0.00430 -0.01048 -2.28511 D27 -0.59281 -0.00039 -0.00089 -0.00103 -0.00191 -0.59473 D28 1.29052 -0.00015 -0.00322 -0.00280 -0.00602 1.28450 D29 -1.36782 -0.00037 -0.00568 -0.00318 -0.00883 -1.37665 D30 0.63262 0.00023 -0.00038 -0.00219 -0.00256 0.63006 D31 -2.95946 0.00003 0.00015 -0.00104 -0.00088 -2.96034 D32 -1.13059 0.00033 -0.00028 -0.00207 -0.00234 -1.13294 D33 2.83021 0.00010 -0.00040 -0.00188 -0.00228 2.82794 D34 -0.76187 -0.00010 0.00013 -0.00073 -0.00060 -0.76246 D35 1.06700 0.00020 -0.00029 -0.00176 -0.00205 1.06495 D36 -1.43970 0.00013 0.00044 -0.00192 -0.00148 -1.44119 D37 1.25140 -0.00007 0.00097 -0.00077 0.00020 1.25160 D38 3.08027 0.00023 0.00054 -0.00180 -0.00126 3.07901 D39 -2.73968 0.00035 0.00087 0.00022 0.00109 -2.73859 D40 0.64428 0.00046 0.00040 0.00018 0.00059 0.64487 D41 -0.07319 0.00001 -0.00149 -0.00069 -0.00218 -0.07536 D42 -2.97241 0.00012 -0.00197 -0.00073 -0.00268 -2.97509 D43 1.72226 -0.00011 0.00122 -0.00019 0.00103 1.72330 D44 -1.17697 0.00001 0.00075 -0.00023 0.00053 -1.17643 D45 0.40179 -0.00007 0.00043 0.00057 0.00101 0.40280 D46 0.90557 -0.00004 -0.00300 -0.00236 -0.00536 0.90021 D47 -1.03298 0.00007 -0.00369 -0.00246 -0.00616 -1.03914 D48 2.99553 0.00000 -0.00375 -0.00209 -0.00585 2.98969 D49 -1.66279 -0.00009 -0.00044 0.00096 0.00054 -1.66225 D50 -1.15901 -0.00007 -0.00387 -0.00197 -0.00583 -1.16484 D51 -3.09756 0.00005 -0.00456 -0.00207 -0.00664 -3.10419 D52 0.93095 -0.00003 -0.00462 -0.00170 -0.00632 0.92463 D53 2.50728 0.00012 0.00003 0.00063 0.00067 2.50795 D54 3.01106 0.00014 -0.00340 -0.00230 -0.00570 3.00536 D55 1.07251 0.00026 -0.00409 -0.00241 -0.00650 1.06601 D56 -1.18216 0.00019 -0.00415 -0.00203 -0.00619 -1.18835 D57 2.89115 -0.00003 -0.00053 0.00084 0.00030 2.89145 D58 -0.02004 0.00014 0.00033 0.00081 0.00113 -0.01890 D59 -0.00844 0.00007 -0.00093 0.00078 -0.00015 -0.00859 D60 -2.91963 0.00025 -0.00007 0.00074 0.00068 -2.91894 D61 -0.63874 -0.00045 -0.00037 0.00011 -0.00026 -0.63900 D62 2.97053 -0.00026 -0.00090 -0.00117 -0.00207 2.96846 D63 1.15766 0.00024 0.00016 0.00037 0.00051 1.15817 D64 2.73411 -0.00028 0.00054 0.00001 0.00056 2.73468 D65 0.06020 -0.00010 0.00002 -0.00127 -0.00125 0.05895 D66 -1.75267 0.00041 0.00107 0.00027 0.00133 -1.75134 D67 1.16008 -0.00021 -0.00368 -0.00235 -0.00601 1.15407 D68 -0.78710 -0.00019 -0.00350 -0.00193 -0.00542 -0.79252 D69 -2.88053 -0.00010 -0.00269 -0.00241 -0.00510 -2.88563 D70 -0.93958 -0.00037 -0.00346 -0.00300 -0.00645 -0.94603 D71 -2.88677 -0.00036 -0.00328 -0.00259 -0.00586 -2.89263 D72 1.30299 -0.00026 -0.00248 -0.00307 -0.00554 1.29745 D73 -3.05808 -0.00008 -0.00347 -0.00246 -0.00592 -3.06400 D74 1.27792 -0.00006 -0.00329 -0.00204 -0.00533 1.27259 D75 -0.81551 0.00003 -0.00249 -0.00252 -0.00501 -0.82052 D76 -1.81912 -0.00017 -0.00030 -0.00172 -0.00201 -1.82112 D77 0.11029 0.00003 0.00139 -0.00111 0.00027 0.11056 D78 2.75226 0.00000 -0.00185 -0.00115 -0.00298 2.74927 D79 1.29812 -0.00027 -0.00007 -0.00187 -0.00193 1.29619 D80 -3.05566 -0.00007 0.00162 -0.00125 0.00034 -3.05531 D81 -0.41369 -0.00010 -0.00162 -0.00130 -0.00291 -0.41660 D82 -1.72623 0.00006 -0.00025 -0.00059 -0.00082 -1.72704 D83 -0.14433 -0.00003 -0.00062 0.00086 0.00025 -0.14408 D84 3.01899 0.00006 -0.00083 0.00099 0.00017 3.01916 D85 -0.89268 -0.00040 0.00310 0.00286 0.00596 -0.88671 D86 0.94297 -0.00013 0.00105 0.00152 0.00256 0.94553 D87 -2.72597 -0.00017 0.00257 0.00411 0.00668 -2.71929 D88 -0.07456 -0.00006 0.00406 0.00312 0.00718 -0.06738 D89 1.76108 0.00020 0.00202 0.00177 0.00378 1.76486 D90 -1.90786 0.00016 0.00354 0.00437 0.00790 -1.89996 D91 -1.87244 -0.00027 0.00044 0.00228 0.00274 -1.86969 D92 -0.03679 -0.00001 -0.00161 0.00094 -0.00066 -0.03745 D93 2.57745 -0.00005 -0.00009 0.00353 0.00346 2.58091 D94 1.81069 -0.00021 0.00435 0.00219 0.00655 1.81724 D95 -2.63685 0.00006 0.00230 0.00085 0.00315 -2.63370 D96 -0.02261 0.00002 0.00382 0.00344 0.00727 -0.01534 D97 1.89411 0.00054 0.00065 -0.00132 -0.00069 1.89341 D98 -1.22263 0.00041 0.00132 -0.00164 -0.00033 -1.22296 D99 -0.04955 0.00002 0.00132 -0.00042 0.00090 -0.04865 D100 3.11690 -0.00012 0.00200 -0.00074 0.00126 3.11816 D101 -2.70450 -0.00002 -0.00056 -0.00269 -0.00326 -2.70777 D102 0.46194 -0.00016 0.00011 -0.00301 -0.00290 0.45904 D103 0.12246 0.00003 -0.00036 -0.00029 -0.00065 0.12181 D104 -3.04121 0.00015 -0.00095 0.00000 -0.00095 -3.04216 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.018410 0.001800 NO RMS Displacement 0.004179 0.001200 NO Predicted change in Energy=-8.344261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897983 -1.286311 0.124761 2 1 0 -2.881354 -1.726632 0.249752 3 1 0 -1.324935 -1.569248 0.993617 4 6 0 -2.055094 0.261825 0.031201 5 1 0 -1.586995 0.762129 0.865331 6 1 0 -3.110772 0.507289 0.078254 7 6 0 -1.323221 -1.890974 -1.147316 8 1 0 -1.088193 -2.938118 -1.102537 9 6 0 -1.632394 -1.310288 -2.364574 10 1 0 -1.568812 -1.889541 -3.265648 11 6 0 -1.736118 0.068833 -2.438649 12 1 0 -1.744362 0.551418 -3.397026 13 6 0 -1.549455 0.813015 -1.289755 14 1 0 -1.467043 1.881723 -1.353963 15 6 0 1.027476 -1.518527 0.321335 16 6 0 0.726113 -1.083199 -1.062949 17 6 0 0.625182 0.299977 -1.061330 18 6 0 0.808920 0.762470 0.333530 19 8 0 0.949852 -0.380595 1.123926 20 1 0 1.070194 -1.678282 -1.876151 21 1 0 0.889533 0.946891 -1.864347 22 8 0 1.272190 -2.595774 0.767246 23 8 0 0.822992 1.858450 0.800993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084677 0.000000 3 H 1.078586 1.732208 0.000000 4 C 1.558898 2.164355 2.193674 0.000000 5 H 2.200287 2.871974 2.349564 1.079441 0.000000 6 H 2.165647 2.252210 2.887752 1.084861 1.733877 7 C 1.521232 2.099187 2.164973 2.561071 3.340551 8 H 2.211444 2.551825 2.514700 3.529858 4.220561 9 C 2.503578 2.927105 3.382165 2.896542 3.837872 10 H 3.459351 3.755974 4.278248 3.966618 4.908836 11 C 2.904080 3.429688 3.825288 2.497829 3.379228 12 H 3.975403 4.447612 4.893964 3.454440 4.270463 13 C 2.555288 3.254818 3.307472 1.518027 2.156014 14 H 3.522609 4.194330 4.176185 2.211007 2.488603 15 C 2.941237 3.915020 2.447115 3.571564 3.511806 16 C 2.887523 3.892429 2.944912 3.277402 3.531850 17 C 3.207723 4.256980 3.394078 2.894644 2.969737 18 C 3.401237 4.452052 3.228926 2.923119 2.454225 19 O 3.151003 4.153810 2.569928 3.261358 2.794331 20 H 3.601023 4.487375 3.739532 4.143602 4.531224 21 H 4.088274 5.082984 4.404859 3.568367 3.690321 22 O 3.489624 4.274942 2.801795 4.447297 4.411357 23 O 4.213137 5.184483 4.049668 3.380114 2.648415 6 7 8 9 10 6 H 0.000000 7 C 3.232496 0.000000 8 H 4.166045 1.074129 0.000000 9 C 3.384760 1.383656 2.130428 0.000000 10 H 4.393645 2.132521 2.451440 1.073085 0.000000 11 C 2.901158 2.383037 3.353618 1.384998 2.132404 12 H 3.734514 3.347213 4.227540 2.131769 2.450787 13 C 2.098244 2.717173 3.784020 2.381287 3.347885 14 H 2.577238 3.781089 4.841241 3.352254 4.229341 15 C 4.613905 2.796682 2.918683 3.785814 4.443513 16 C 4.307399 2.204402 2.594995 2.703397 3.281577 17 C 3.911392 2.933246 3.663689 3.063992 3.803500 18 C 3.936276 3.712102 4.399510 4.187614 5.063680 19 O 4.286075 3.550584 3.956222 4.438689 5.280999 20 H 5.106555 2.510951 2.616162 2.770914 2.989931 21 H 4.468712 3.669318 4.425500 3.421286 4.006551 22 O 5.414247 3.301280 3.030627 4.460648 4.983402 23 O 4.221669 4.739232 5.503011 5.107900 6.025424 11 12 13 14 15 11 C 0.000000 12 H 1.073053 0.000000 13 C 1.381523 2.132373 0.000000 14 H 2.129675 2.453716 1.073803 0.000000 15 C 4.216002 5.078776 3.830440 4.537725 0.000000 16 C 3.046688 3.771357 2.970737 3.699376 1.482084 17 C 2.743387 3.336680 2.245982 2.639122 2.319603 18 C 3.826660 4.525576 2.863484 3.046369 2.291477 19 O 4.484234 5.344758 3.673839 4.135142 1.394656 20 H 3.353238 3.899532 3.662374 4.402714 2.203700 21 H 2.827517 3.072931 2.509331 2.586088 3.297654 22 O 5.140798 6.028728 4.879833 5.661352 1.191295 23 O 4.499672 5.091463 3.330566 3.144620 3.416996 16 17 18 19 20 16 C 0.000000 17 C 1.386854 0.000000 18 C 2.315924 1.480978 0.000000 19 O 2.307842 2.311695 1.396849 0.000000 20 H 1.064807 2.185287 3.302761 3.270923 0.000000 21 H 2.188655 1.064526 2.207073 3.270418 2.631409 22 O 2.436329 3.485353 3.417680 2.266747 2.805377 23 O 3.483815 2.436435 1.191592 2.265768 4.442599 21 22 23 21 H 0.000000 22 O 4.429693 0.000000 23 O 2.817695 4.476945 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 0.876625 0.696143 1.487081 2 1 0 1.564031 1.068504 2.238975 3 1 0 -0.113464 0.965516 1.819512 4 6 0 1.038152 -0.851262 1.389045 5 1 0 0.141507 -1.366991 1.697662 6 1 0 1.822314 -1.162536 2.071044 7 6 0 1.244765 1.403055 0.191359 8 1 0 1.047576 2.458526 0.162218 9 6 0 2.247515 0.871940 -0.600419 10 1 0 2.776050 1.502270 -1.289509 11 6 0 2.357494 -0.504836 -0.703435 12 1 0 2.964658 -0.934036 -1.477116 13 6 0 1.476324 -1.297877 0.005952 14 1 0 1.439871 -2.354519 -0.181749 15 6 0 -1.509025 1.094386 -0.186523 16 6 0 -0.404753 0.717729 -1.100464 17 6 0 -0.344912 -0.667047 -1.147125 18 6 0 -1.376041 -1.192934 -0.223268 19 8 0 -1.971303 -0.088241 0.390330 20 1 0 -0.148743 1.376066 -1.897248 21 1 0 -0.049132 -1.251961 -1.985936 22 8 0 -1.967313 2.158568 0.090371 23 8 0 -1.696574 -2.309904 0.040413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2072457 0.8957510 0.6830595 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7261547249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604052824 A.U. after 11 cycles Convg = 0.8361D-08 -V/T = 2.0020 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 -0.000294135 0.000051142 0.000204559 2 1 0.000116675 0.000053433 -0.000057658 3 1 0.000311823 -0.000338564 -0.000122744 4 6 0.000061206 -0.000148975 0.000040045 5 1 -0.000031703 0.000007869 -0.000063131 6 1 0.000014474 0.000036958 0.000016258 7 6 0.008238276 0.003331429 0.000294407 8 1 0.000040260 0.000048503 0.000082699 9 6 -0.000010556 -0.000143628 0.000030588 10 1 0.000020652 0.000042497 0.000023808 11 6 0.000026846 0.000059220 0.000003008 12 1 -0.000025398 0.000018725 0.000049030 13 6 0.009374926 -0.002337751 0.001025357 14 1 0.000080533 -0.000023348 -0.000003197 15 6 -0.000691482 0.000243085 0.000324324 16 6 -0.007699877 -0.003203340 -0.000926140 17 6 -0.009042113 0.002364097 -0.000955201 18 6 -0.000063245 -0.000058379 -0.000167022 19 8 0.000174222 -0.000006186 0.000076095 20 1 -0.000090954 0.000012792 0.000113130 21 1 -0.000269847 -0.000092606 -0.000017629 22 8 -0.000270129 -0.000020728 -0.000029179 23 8 0.000029546 0.000103754 0.000058595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009374926 RMS 0.002198473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008926344 RMS 0.000897296 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -1.27D-05 DEPred=-8.34D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 4.51D-02 DXNew= 3.9473D+00 1.3532D-01 Trust test= 1.52D+00 RLast= 4.51D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00190 0.00475 0.01458 0.01608 0.02053 Eigenvalues --- 0.02275 0.02498 0.02627 0.02753 0.03165 Eigenvalues --- 0.03521 0.03685 0.03800 0.03901 0.04154 Eigenvalues --- 0.04192 0.04565 0.05079 0.05126 0.05593 Eigenvalues --- 0.05881 0.06370 0.06847 0.07282 0.07570 Eigenvalues --- 0.08689 0.09020 0.09428 0.10129 0.10984 Eigenvalues --- 0.11256 0.12555 0.15262 0.15536 0.15713 Eigenvalues --- 0.18089 0.21900 0.23678 0.25233 0.25684 Eigenvalues --- 0.27575 0.29389 0.30270 0.33045 0.33521 Eigenvalues --- 0.33910 0.34378 0.35051 0.35087 0.35110 Eigenvalues --- 0.35228 0.35663 0.37314 0.38449 0.44397 Eigenvalues --- 0.47902 0.48713 0.51444 0.56232 1.06789 Eigenvalues --- 1.100561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.81292963D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16333 -1.13490 -0.22824 0.25892 -0.05912 Iteration 1 RMS(Cart)= 0.00618209 RMS(Int)= 0.00002215 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04974 -0.00013 0.00023 -0.00003 0.00021 2.04995 R2 2.03823 -0.00070 0.00029 0.00004 0.00034 2.03858 R3 2.94589 -0.00019 0.00031 0.00008 0.00039 2.94628 R4 2.87471 0.00051 -0.00055 -0.00007 -0.00062 2.87409 R5 4.62438 -0.00124 0.00162 -0.00023 0.00141 4.62578 R6 5.56508 -0.00094 0.00065 0.00278 0.00341 5.56849 R7 2.03985 -0.00006 0.00015 -0.00017 -0.00002 2.03983 R8 2.05009 -0.00001 0.00005 -0.00005 0.00000 2.05009 R9 2.86865 0.00014 0.00004 -0.00019 -0.00015 2.86851 R10 2.02981 -0.00004 0.00010 -0.00002 0.00007 2.02988 R11 2.61473 -0.00038 0.00030 -0.00012 0.00018 2.61491 R12 4.16572 -0.00710 0.00000 0.00000 0.00000 4.16572 R13 2.02784 -0.00004 -0.00002 0.00003 0.00001 2.02784 R14 2.61727 -0.00063 -0.00036 0.00032 -0.00004 2.61723 R15 2.02778 -0.00004 0.00004 -0.00003 0.00001 2.02779 R16 2.61070 -0.00041 0.00026 -0.00017 0.00009 2.61079 R17 2.02919 -0.00002 -0.00002 0.00004 0.00002 2.02921 R18 4.24429 -0.00893 0.00000 0.00000 0.00000 4.24429 R19 2.80073 0.00022 0.00119 -0.00036 0.00083 2.80156 R20 2.63552 -0.00008 -0.00208 0.00005 -0.00202 2.63350 R21 2.25122 -0.00005 0.00021 -0.00010 0.00012 2.25134 R22 2.62077 0.00079 0.00006 -0.00010 -0.00006 2.62072 R23 2.01219 -0.00012 0.00016 -0.00006 0.00010 2.01229 R24 2.79864 0.00005 -0.00205 0.00000 -0.00205 2.79659 R25 2.01166 -0.00011 -0.00004 -0.00015 -0.00019 2.01148 R26 2.63966 0.00001 0.00047 0.00033 0.00081 2.64048 R27 2.25178 0.00012 -0.00009 0.00006 -0.00003 2.25175 A1 1.85705 -0.00027 -0.00115 0.00004 -0.00110 1.85595 A2 1.89514 0.00037 -0.00029 0.00018 -0.00010 1.89504 A3 1.85203 0.00031 0.00036 -0.00023 0.00012 1.85215 A4 1.94164 -0.00004 0.00107 0.00062 0.00168 1.94332 A5 1.94831 0.00025 -0.00023 -0.00039 -0.00062 1.94769 A6 1.96344 -0.00057 0.00012 -0.00023 -0.00011 1.96333 A7 1.85875 -0.00131 -0.00106 -0.00151 -0.00260 1.85615 A8 1.33274 -0.00145 -0.00130 -0.00113 -0.00244 1.33030 A9 1.95002 -0.00011 0.00000 0.00010 0.00009 1.95012 A10 1.89671 0.00016 -0.00087 0.00031 -0.00056 1.89614 A11 1.95978 0.00001 -0.00030 0.00039 0.00008 1.95986 A12 1.85834 -0.00001 0.00015 -0.00032 -0.00017 1.85818 A13 1.93873 0.00007 0.00091 -0.00029 0.00062 1.93935 A14 1.85429 -0.00010 0.00010 -0.00023 -0.00013 1.85417 A15 2.02118 -0.00028 -0.00031 -0.00001 -0.00031 2.02086 A16 2.07649 0.00023 -0.00026 -0.00032 -0.00058 2.07591 A17 1.74527 0.00085 -0.00075 0.00017 -0.00059 1.74468 A18 2.08828 -0.00005 -0.00076 0.00022 -0.00054 2.08775 A19 1.72361 0.00034 0.00240 -0.00022 0.00219 1.72580 A20 1.65852 -0.00094 0.00119 0.00028 0.00147 1.65999 A21 2.09317 0.00010 -0.00012 0.00011 0.00000 2.09317 A22 2.07337 -0.00010 -0.00004 0.00001 -0.00003 2.07333 A23 2.09098 -0.00002 0.00026 -0.00012 0.00014 2.09112 A24 2.08997 0.00007 0.00014 0.00010 0.00024 2.09021 A25 2.07349 -0.00009 -0.00014 0.00002 -0.00012 2.07337 A26 2.09615 -0.00001 -0.00016 -0.00016 -0.00032 2.09583 A27 2.07494 0.00010 0.00048 0.00019 0.00067 2.07562 A28 2.02525 -0.00006 0.00042 0.00001 0.00042 2.02567 A29 1.72245 0.00084 0.00103 0.00014 0.00116 1.72360 A30 2.09065 -0.00012 -0.00005 0.00015 0.00009 2.09074 A31 1.66328 -0.00056 -0.00070 -0.00048 -0.00118 1.66210 A32 1.73059 -0.00009 -0.00217 -0.00042 -0.00258 1.72800 A33 1.37486 -0.00005 0.00812 0.00453 0.01267 1.38752 A34 1.64676 0.00000 -0.00565 -0.00492 -0.01057 1.63619 A35 1.86139 0.00021 -0.00010 0.00020 0.00008 1.86148 A36 2.28761 -0.00023 0.00046 -0.00074 -0.00029 2.28732 A37 2.13393 0.00002 -0.00035 0.00053 0.00020 2.13414 A38 0.82135 0.00037 -0.00024 -0.00058 -0.00082 0.82054 A39 1.68415 -0.00012 0.00545 0.00306 0.00850 1.69265 A40 2.29983 0.00009 -0.00454 -0.00302 -0.00756 2.29227 A41 1.68821 0.00016 0.00313 0.00005 0.00316 1.69137 A42 1.87324 0.00015 0.00090 0.00064 0.00153 1.87476 A43 1.63724 -0.00025 -0.00111 -0.00099 -0.00209 1.63514 A44 1.88247 -0.00022 -0.00086 -0.00017 -0.00100 1.88147 A45 2.07539 0.00008 -0.00054 0.00027 -0.00027 2.07512 A46 2.19173 0.00013 -0.00002 0.00012 0.00011 2.19183 A47 1.87357 0.00049 -0.00070 -0.00037 -0.00108 1.87249 A48 1.71588 0.00011 -0.00297 -0.00118 -0.00415 1.71173 A49 1.59570 -0.00049 -0.00145 -0.00010 -0.00153 1.59417 A50 1.87919 -0.00015 0.00082 0.00045 0.00127 1.88046 A51 2.19831 0.00012 0.00147 -0.00010 0.00135 2.19967 A52 2.08276 0.00000 0.00029 0.00048 0.00075 2.08351 A53 1.86492 0.00022 -0.00037 -0.00048 -0.00086 1.86406 A54 2.28920 -0.00009 0.00105 0.00010 0.00115 2.29036 A55 2.12879 -0.00012 -0.00068 0.00037 -0.00031 2.12848 A56 1.92588 -0.00005 0.00069 0.00008 0.00078 1.92666 D1 2.69956 -0.00019 0.00674 0.00352 0.01028 2.70984 D2 2.70671 -0.00036 0.00147 0.00067 0.00214 2.70886 D3 -1.52254 0.00007 0.00628 0.00410 0.01041 -1.51213 D4 -1.51538 -0.00011 0.00101 0.00125 0.00227 -1.51311 D5 0.68654 -0.00052 0.00710 0.00397 0.01109 0.69764 D6 0.69370 -0.00070 0.00183 0.00112 0.00295 0.69666 D7 2.00982 -0.00006 0.00185 0.00359 0.00544 2.01526 D8 -0.03552 -0.00008 0.00220 0.00373 0.00593 -0.02958 D9 -2.08163 -0.00006 0.00282 0.00358 0.00640 -2.07523 D10 -0.02813 0.00007 0.00281 0.00307 0.00588 -0.02225 D11 -2.07347 0.00006 0.00317 0.00321 0.00638 -2.06710 D12 2.16360 0.00008 0.00378 0.00307 0.00684 2.17044 D13 -2.22888 0.00022 0.00217 0.00328 0.00545 -2.22342 D14 2.00897 0.00020 0.00253 0.00342 0.00595 2.01492 D15 -0.03714 0.00022 0.00315 0.00328 0.00641 -0.03073 D16 -1.18808 0.00002 0.00061 -0.00240 -0.00179 -1.18987 D17 1.49305 -0.00021 -0.00253 -0.00257 -0.00509 1.48795 D18 -3.01870 -0.00075 -0.00166 -0.00223 -0.00389 -3.02259 D19 0.82801 0.00000 -0.00067 -0.00268 -0.00335 0.82467 D20 -2.77405 -0.00024 -0.00381 -0.00285 -0.00665 -2.78070 D21 -1.00262 -0.00077 -0.00294 -0.00251 -0.00545 -1.00806 D22 3.02515 -0.00030 0.00067 -0.00234 -0.00168 3.02347 D23 -0.57691 -0.00054 -0.00247 -0.00251 -0.00498 -0.58189 D24 1.19452 -0.00108 -0.00160 -0.00217 -0.00378 1.19075 D25 1.86783 -0.00014 -0.01013 -0.00551 -0.01562 1.85221 D26 -2.28511 -0.00012 -0.00971 -0.00420 -0.01395 -2.29906 D27 -0.59473 -0.00041 -0.00158 -0.00137 -0.00294 -0.59766 D28 1.28450 -0.00015 -0.00543 -0.00326 -0.00869 1.27581 D29 -1.37665 -0.00037 -0.00821 -0.00421 -0.01239 -1.38904 D30 0.63006 0.00021 -0.00201 -0.00241 -0.00442 0.62564 D31 -2.96034 0.00000 -0.00010 -0.00158 -0.00168 -2.96202 D32 -1.13294 0.00034 -0.00192 -0.00198 -0.00390 -1.13683 D33 2.82794 0.00012 -0.00154 -0.00221 -0.00375 2.82419 D34 -0.76246 -0.00010 0.00037 -0.00138 -0.00101 -0.76347 D35 1.06495 0.00024 -0.00145 -0.00178 -0.00322 1.06172 D36 -1.44119 0.00008 -0.00084 -0.00286 -0.00370 -1.44489 D37 1.25160 -0.00013 0.00107 -0.00203 -0.00096 1.25064 D38 3.07901 0.00021 -0.00075 -0.00243 -0.00318 3.07583 D39 -2.73859 0.00035 0.00077 0.00036 0.00112 -2.73746 D40 0.64487 0.00046 0.00027 0.00035 0.00062 0.64549 D41 -0.07536 0.00005 -0.00236 0.00011 -0.00225 -0.07762 D42 -2.97509 0.00016 -0.00286 0.00010 -0.00276 -2.97785 D43 1.72330 -0.00013 0.00100 0.00007 0.00108 1.72437 D44 -1.17643 -0.00002 0.00050 0.00006 0.00057 -1.17586 D45 0.40280 -0.00005 0.00094 0.00078 0.00172 0.40452 D46 0.90021 -0.00004 -0.00539 -0.00274 -0.00812 0.89209 D47 -1.03914 0.00011 -0.00589 -0.00273 -0.00863 -1.04776 D48 2.98969 0.00003 -0.00567 -0.00263 -0.00831 2.98138 D49 -1.66225 -0.00009 0.00078 0.00080 0.00159 -1.66066 D50 -1.16484 -0.00007 -0.00554 -0.00271 -0.00825 -1.17309 D51 -3.10419 0.00007 -0.00605 -0.00271 -0.00876 -3.11295 D52 0.92463 -0.00001 -0.00582 -0.00261 -0.00844 0.91620 D53 2.50795 0.00012 0.00082 0.00055 0.00136 2.50932 D54 3.00536 0.00014 -0.00551 -0.00297 -0.00847 2.99689 D55 1.06601 0.00028 -0.00601 -0.00296 -0.00898 1.05704 D56 -1.18835 0.00020 -0.00579 -0.00286 -0.00866 -1.19701 D57 2.89145 -0.00002 0.00026 0.00060 0.00086 2.89230 D58 -0.01890 0.00014 0.00102 0.00084 0.00186 -0.01704 D59 -0.00859 0.00008 -0.00019 0.00056 0.00037 -0.00822 D60 -2.91894 0.00024 0.00058 0.00080 0.00138 -2.91757 D61 -0.63900 -0.00044 -0.00024 0.00026 0.00002 -0.63897 D62 2.96846 -0.00024 -0.00235 -0.00056 -0.00291 2.96555 D63 1.15817 0.00024 0.00065 0.00018 0.00082 1.15900 D64 2.73468 -0.00029 0.00049 0.00046 0.00095 2.73563 D65 0.05895 -0.00009 -0.00162 -0.00036 -0.00198 0.05696 D66 -1.75134 0.00039 0.00138 0.00039 0.00176 -1.74958 D67 1.15407 -0.00021 -0.00562 -0.00294 -0.00855 1.14553 D68 -0.79252 -0.00023 -0.00515 -0.00286 -0.00799 -0.80051 D69 -2.88563 -0.00015 -0.00483 -0.00319 -0.00802 -2.89365 D70 -0.94603 -0.00035 -0.00616 -0.00305 -0.00919 -0.95523 D71 -2.89263 -0.00037 -0.00569 -0.00297 -0.00864 -2.90127 D72 1.29745 -0.00029 -0.00537 -0.00330 -0.00867 1.28878 D73 -3.06400 -0.00007 -0.00548 -0.00300 -0.00847 -3.07247 D74 1.27259 -0.00009 -0.00501 -0.00292 -0.00792 1.26467 D75 -0.82052 -0.00001 -0.00469 -0.00325 -0.00795 -0.82847 D76 -1.82112 -0.00017 -0.00269 -0.00218 -0.00484 -1.82596 D77 0.11056 0.00000 -0.00070 -0.00151 -0.00222 0.10834 D78 2.74927 0.00001 -0.00307 -0.00110 -0.00418 2.74510 D79 1.29619 -0.00026 -0.00241 -0.00258 -0.00498 1.29121 D80 -3.05531 -0.00009 -0.00043 -0.00192 -0.00235 -3.05766 D81 -0.41660 -0.00008 -0.00280 -0.00151 -0.00431 -0.42091 D82 -1.72704 0.00002 -0.00055 -0.00221 -0.00274 -1.72978 D83 -0.14408 -0.00003 0.00124 0.00055 0.00179 -0.14229 D84 3.01916 0.00005 0.00098 0.00093 0.00192 3.02108 D85 -0.88671 -0.00041 0.00538 0.00308 0.00846 -0.87825 D86 0.94553 -0.00014 0.00209 0.00178 0.00386 0.94939 D87 -2.71929 -0.00022 0.00714 0.00357 0.01071 -2.70858 D88 -0.06738 -0.00008 0.00675 0.00336 0.01010 -0.05728 D89 1.76486 0.00019 0.00345 0.00206 0.00550 1.77036 D90 -1.89996 0.00011 0.00851 0.00385 0.01235 -1.88761 D91 -1.86969 -0.00023 0.00321 0.00311 0.00633 -1.86336 D92 -0.03745 0.00003 -0.00009 0.00181 0.00173 -0.03572 D93 2.58091 -0.00005 0.00497 0.00361 0.00859 2.58950 D94 1.81724 -0.00022 0.00600 0.00263 0.00863 1.82587 D95 -2.63370 0.00005 0.00271 0.00133 0.00403 -2.62967 D96 -0.01534 -0.00003 0.00776 0.00312 0.01089 -0.00445 D97 1.89341 0.00049 -0.00078 -0.00222 -0.00303 1.89038 D98 -1.22296 0.00037 -0.00082 -0.00164 -0.00248 -1.22544 D99 -0.04865 -0.00004 0.00092 -0.00147 -0.00056 -0.04921 D100 3.11816 -0.00016 0.00088 -0.00089 0.00000 3.11815 D101 -2.70777 -0.00001 -0.00414 -0.00292 -0.00707 -2.71484 D102 0.45904 -0.00013 -0.00418 -0.00234 -0.00652 0.45252 D103 0.12181 0.00004 -0.00129 0.00050 -0.00079 0.12102 D104 -3.04216 0.00015 -0.00123 -0.00002 -0.00125 -3.04342 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.025217 0.001800 NO RMS Displacement 0.006183 0.001200 NO Predicted change in Energy=-9.300424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900045 -1.291870 0.121758 2 1 0 -2.885411 -1.729400 0.241696 3 1 0 -1.331116 -1.582497 0.991008 4 6 0 -2.051715 0.257399 0.034772 5 1 0 -1.579914 0.752709 0.869781 6 1 0 -3.106483 0.505970 0.085795 7 6 0 -1.323440 -1.892363 -1.151065 8 1 0 -1.090606 -2.940174 -1.109618 9 6 0 -1.632206 -1.307966 -2.366757 10 1 0 -1.568379 -1.884525 -3.269545 11 6 0 -1.736389 0.071324 -2.436549 12 1 0 -1.745118 0.557089 -3.393320 13 6 0 -1.548367 0.811986 -1.285547 14 1 0 -1.463593 1.880698 -1.346723 15 6 0 1.024206 -1.512442 0.328012 16 6 0 0.725579 -1.084558 -1.059652 17 6 0 0.627021 0.298750 -1.064837 18 6 0 0.811530 0.769238 0.326089 19 8 0 0.950027 -0.370191 1.122900 20 1 0 1.071714 -1.684123 -1.868748 21 1 0 0.886380 0.941924 -1.872343 22 8 0 1.264501 -2.587970 0.780590 23 8 0 0.827549 1.867521 0.788004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084787 0.000000 3 H 1.078768 1.731727 0.000000 4 C 1.559104 2.164541 2.195192 0.000000 5 H 2.200528 2.873965 2.351549 1.079429 0.000000 6 H 2.165413 2.251678 2.886699 1.084863 1.733761 7 C 1.520902 2.099069 2.164383 2.560873 3.338563 8 H 2.210969 2.552126 2.512720 3.529566 4.218392 9 C 2.502939 2.924407 3.382397 2.897188 3.837224 10 H 3.458637 3.753325 4.277829 3.967362 4.908070 11 C 2.903448 3.425763 3.827207 2.498296 3.379435 12 H 3.974723 4.443157 4.896076 3.454799 4.270783 13 C 2.555463 3.252506 3.311110 1.517949 2.156373 14 H 3.523083 4.192547 4.180461 2.211225 2.489735 15 C 2.939802 3.916583 2.447859 3.560845 3.493689 16 C 2.886626 3.892117 2.946718 3.272915 3.523288 17 C 3.213120 4.261173 3.405861 2.895941 2.969745 18 C 3.412119 4.462923 3.250186 2.923186 2.452525 19 O 3.158273 4.163478 2.586638 3.253975 2.779493 20 H 3.598239 4.484959 3.736593 4.141100 4.524248 21 H 4.090285 5.082473 4.414608 3.569042 3.692919 22 O 3.482569 4.271922 2.791501 4.432794 4.388484 23 O 4.226749 5.198304 4.074761 3.383787 2.654312 6 7 8 9 10 6 H 0.000000 7 C 3.234357 0.000000 8 H 4.167575 1.074168 0.000000 9 C 3.388048 1.383750 2.130219 0.000000 10 H 4.397560 2.132607 2.451111 1.073089 0.000000 11 C 2.903152 2.383079 3.353640 1.384979 2.132477 12 H 3.736331 3.347437 4.227828 2.131903 2.451129 13 C 2.098083 2.717017 3.784072 2.381226 3.347808 14 H 2.577028 3.780730 4.841090 3.352086 4.229081 15 C 4.603830 2.800616 2.928759 3.789474 4.449983 16 C 4.304245 2.204402 2.596987 2.705103 3.284176 17 C 3.912281 2.934742 3.666454 3.062782 3.800948 18 C 3.934194 3.718092 4.408982 4.187844 5.063102 19 O 4.277678 3.557609 3.969022 4.441290 5.284803 20 H 5.106278 2.509023 2.613345 2.775011 2.995410 21 H 4.468480 3.665615 4.422772 3.413169 3.995851 22 O 5.400066 3.303422 3.040306 4.464875 4.992357 23 O 4.221793 4.745890 5.513096 5.107507 6.023456 11 12 13 14 15 11 C 0.000000 12 H 1.073059 0.000000 13 C 1.381570 2.132227 0.000000 14 H 2.129782 2.453520 1.073813 0.000000 15 C 4.215684 5.079412 3.824221 4.528497 0.000000 16 C 3.048474 3.774302 2.969635 3.696975 1.482523 17 C 2.742083 3.334009 2.245982 2.636794 2.319095 18 C 3.822452 4.518347 2.858025 3.034770 2.291572 19 O 4.481232 5.340403 3.666079 4.122027 1.393588 20 H 3.359975 3.909206 3.665448 4.405479 2.203970 21 H 2.820494 3.063699 2.507829 2.584559 3.299162 22 O 5.140736 6.030815 4.872458 5.651279 1.191356 23 O 4.494200 5.081271 3.325469 3.131543 3.416785 16 17 18 19 20 16 C 0.000000 17 C 1.386824 0.000000 18 C 2.316079 1.479891 0.000000 19 O 2.307429 2.310413 1.397280 0.000000 20 H 1.064859 2.185363 3.302118 3.269737 0.000000 21 H 2.189280 1.064427 2.206473 3.270654 2.632581 22 O 2.436633 3.484988 3.417982 2.265968 2.805904 23 O 3.484107 2.436036 1.191574 2.265947 4.442085 21 22 23 21 H 0.000000 22 O 4.431837 0.000000 23 O 2.817381 4.476873 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 0.884688 0.709357 1.481365 2 1 0 1.579193 1.080201 2.227623 3 1 0 -0.100532 0.995202 1.815095 4 6 0 1.027581 -0.840874 1.396701 5 1 0 0.124202 -1.343126 1.707852 6 1 0 1.806352 -1.155342 2.083398 7 6 0 1.256535 1.399914 0.178290 8 1 0 1.070156 2.457094 0.139947 9 6 0 2.254412 0.852413 -0.608633 10 1 0 2.787988 1.471369 -1.304125 11 6 0 2.352923 -0.526192 -0.697560 12 1 0 2.956573 -0.968554 -1.466571 13 6 0 1.464166 -1.304459 0.018785 14 1 0 1.416985 -2.362230 -0.160013 15 6 0 -1.503605 1.098499 -0.188085 16 6 0 -0.401634 0.715332 -1.102807 17 6 0 -0.348482 -0.669811 -1.145673 18 6 0 -1.381375 -1.189558 -0.222054 19 8 0 -1.971597 -0.080367 0.389275 20 1 0 -0.145335 1.370282 -1.902355 21 1 0 -0.049757 -1.259417 -1.980018 22 8 0 -1.955696 2.165489 0.088458 23 8 0 -1.707341 -2.304273 0.044415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070361 0.8960357 0.6832245 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7662179561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604069050 A.U. after 12 cycles Convg = 0.4708D-08 -V/T = 2.0020 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 -0.000377352 0.000025301 0.000364100 2 1 0.000140390 0.000104197 -0.000123997 3 1 0.000354663 -0.000173279 -0.000157720 4 6 0.000053157 -0.000272694 0.000143288 5 1 -0.000022917 0.000005919 -0.000069757 6 1 0.000032220 0.000063339 0.000022030 7 6 0.008074041 0.003270685 0.000177571 8 1 0.000192798 0.000107228 0.000093550 9 6 0.000021916 -0.000221492 0.000138767 10 1 0.000003151 0.000060833 0.000018492 11 6 0.000073803 0.000140484 0.000065900 12 1 -0.000020586 -0.000001632 0.000040610 13 6 0.009373912 -0.002315654 0.000841913 14 1 -0.000047655 -0.000016150 0.000031316 15 6 -0.000719717 -0.000018025 -0.000021739 16 6 -0.007463654 -0.003269112 -0.001027548 17 6 -0.009433318 0.002325087 -0.001358428 18 6 0.000064569 -0.000284581 0.000326153 19 8 0.000066704 0.000512149 0.000494958 20 1 -0.000141518 0.000051273 0.000095706 21 1 -0.000016797 -0.000171190 -0.000014428 22 8 -0.000256384 -0.000036698 -0.000066538 23 8 0.000048572 0.000114013 -0.000014198 ------------------------------------------------------------------- Cartesian Forces: Max 0.009433318 RMS 0.002205708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008827935 RMS 0.000893917 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.62D-05 DEPred=-9.30D-06 R= 1.74D+00 SS= 1.41D+00 RLast= 6.71D-02 DXNew= 3.9473D+00 2.0117D-01 Trust test= 1.74D+00 RLast= 6.71D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00433 0.01464 0.01634 0.01962 Eigenvalues --- 0.02057 0.02357 0.02507 0.02738 0.03121 Eigenvalues --- 0.03526 0.03655 0.03822 0.03881 0.04154 Eigenvalues --- 0.04174 0.04601 0.05077 0.05127 0.05703 Eigenvalues --- 0.05744 0.06317 0.06850 0.07273 0.07608 Eigenvalues --- 0.08709 0.08804 0.09206 0.09983 0.10417 Eigenvalues --- 0.11161 0.12579 0.15240 0.15530 0.15714 Eigenvalues --- 0.18115 0.21808 0.23782 0.25417 0.25782 Eigenvalues --- 0.27634 0.29438 0.30438 0.33077 0.33527 Eigenvalues --- 0.33912 0.34369 0.35051 0.35084 0.35110 Eigenvalues --- 0.35229 0.35664 0.37356 0.38414 0.44985 Eigenvalues --- 0.48604 0.51350 0.54723 0.61127 1.06705 Eigenvalues --- 1.102381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.63535815D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.13099 -2.91194 0.37351 0.61149 -0.20404 Iteration 1 RMS(Cart)= 0.01113023 RMS(Int)= 0.00006777 Iteration 2 RMS(Cart)= 0.00007924 RMS(Int)= 0.00002973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002973 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04995 -0.00018 0.00001 -0.00015 -0.00014 2.04981 R2 2.03858 -0.00075 -0.00023 0.00051 0.00033 2.03891 R3 2.94628 -0.00027 -0.00043 0.00003 -0.00041 2.94587 R4 2.87409 0.00060 -0.00044 -0.00021 -0.00065 2.87344 R5 4.62578 -0.00128 -0.00500 -0.00145 -0.00637 4.61942 R6 5.56849 -0.00093 0.00348 0.00294 0.00632 5.57481 R7 2.03983 -0.00006 -0.00014 0.00005 -0.00009 2.03973 R8 2.05009 -0.00002 0.00006 -0.00008 -0.00002 2.05008 R9 2.86851 0.00021 -0.00010 0.00038 0.00031 2.86881 R10 2.02988 -0.00006 0.00001 -0.00006 -0.00005 2.02983 R11 2.61491 -0.00047 -0.00027 -0.00032 -0.00057 2.61434 R12 4.16572 -0.00710 0.00000 0.00000 0.00000 4.16571 R13 2.02784 -0.00005 0.00000 -0.00009 -0.00009 2.02775 R14 2.61723 -0.00060 0.00035 -0.00009 0.00029 2.61752 R15 2.02779 -0.00004 -0.00004 -0.00001 -0.00005 2.02773 R16 2.61079 -0.00048 -0.00027 -0.00017 -0.00042 2.61037 R17 2.02921 -0.00002 0.00003 -0.00004 -0.00001 2.02920 R18 4.24429 -0.00883 0.00000 0.00000 0.00000 4.24429 R19 2.80156 0.00023 0.00052 0.00054 0.00108 2.80264 R20 2.63350 0.00042 -0.00178 0.00035 -0.00143 2.63207 R21 2.25134 -0.00004 -0.00009 0.00023 0.00014 2.25147 R22 2.62072 0.00071 -0.00032 -0.00029 -0.00064 2.62008 R23 2.01229 -0.00015 -0.00011 -0.00016 -0.00026 2.01203 R24 2.79659 0.00044 -0.00198 0.00006 -0.00194 2.79465 R25 2.01148 -0.00010 -0.00043 -0.00005 -0.00048 2.01100 R26 2.64048 -0.00018 0.00119 -0.00050 0.00070 2.64117 R27 2.25175 0.00010 0.00005 -0.00013 -0.00008 2.25167 A1 1.85595 -0.00025 -0.00026 -0.00010 -0.00036 1.85559 A2 1.89504 0.00035 0.00050 -0.00034 0.00017 1.89522 A3 1.85215 0.00031 0.00026 -0.00032 -0.00005 1.85210 A4 1.94332 -0.00004 0.00189 0.00006 0.00197 1.94529 A5 1.94769 0.00023 -0.00210 0.00055 -0.00156 1.94613 A6 1.96333 -0.00056 -0.00031 0.00009 -0.00025 1.96307 A7 1.85615 -0.00128 -0.00242 -0.00204 -0.00461 1.85154 A8 1.33030 -0.00143 -0.00201 -0.00177 -0.00379 1.32651 A9 1.95012 -0.00011 0.00018 0.00010 0.00029 1.95041 A10 1.89614 0.00017 -0.00018 -0.00039 -0.00055 1.89559 A11 1.95986 0.00000 0.00030 -0.00013 0.00012 1.95998 A12 1.85818 -0.00002 -0.00065 -0.00020 -0.00085 1.85732 A13 1.93935 0.00007 0.00029 0.00090 0.00119 1.94054 A14 1.85417 -0.00011 -0.00002 -0.00034 -0.00034 1.85383 A15 2.02086 -0.00026 -0.00074 0.00025 -0.00050 2.02037 A16 2.07591 0.00022 -0.00058 -0.00021 -0.00078 2.07513 A17 1.74468 0.00085 -0.00027 -0.00029 -0.00060 1.74408 A18 2.08775 -0.00004 0.00016 0.00008 0.00025 2.08799 A19 1.72580 0.00029 0.00112 -0.00052 0.00061 1.72641 A20 1.65999 -0.00093 0.00160 0.00055 0.00215 1.66215 A21 2.09317 0.00011 0.00037 0.00015 0.00052 2.09369 A22 2.07333 -0.00008 -0.00026 -0.00003 -0.00031 2.07302 A23 2.09112 -0.00005 -0.00006 -0.00008 -0.00012 2.09100 A24 2.09021 0.00005 0.00051 -0.00031 0.00021 2.09042 A25 2.07337 -0.00009 -0.00026 0.00012 -0.00016 2.07321 A26 2.09583 0.00001 -0.00046 0.00009 -0.00036 2.09547 A27 2.07562 0.00011 0.00125 0.00037 0.00162 2.07723 A28 2.02567 -0.00009 0.00039 -0.00042 -0.00003 2.02564 A29 1.72360 0.00083 0.00113 0.00022 0.00132 1.72492 A30 2.09074 -0.00010 0.00006 0.00010 0.00017 2.09091 A31 1.66210 -0.00058 -0.00157 -0.00058 -0.00215 1.65996 A32 1.72800 -0.00003 -0.00333 0.00029 -0.00302 1.72498 A33 1.38752 -0.00008 0.01719 0.00477 0.02200 1.40952 A34 1.63619 0.00001 -0.01666 -0.00578 -0.02244 1.61375 A35 1.86148 0.00031 0.00049 0.00017 0.00061 1.86208 A36 2.28732 -0.00029 -0.00110 0.00057 -0.00055 2.28677 A37 2.13414 -0.00002 0.00059 -0.00075 -0.00009 2.13405 A38 0.82054 0.00037 -0.00137 -0.00025 -0.00160 0.81894 A39 1.69265 -0.00014 0.01097 0.00348 0.01441 1.70706 A40 2.29227 0.00011 -0.01045 -0.00339 -0.01382 2.27845 A41 1.69137 0.00015 0.00159 0.00007 0.00163 1.69300 A42 1.87476 0.00014 0.00194 0.00071 0.00260 1.87737 A43 1.63514 -0.00024 -0.00328 -0.00126 -0.00450 1.63064 A44 1.88147 -0.00024 -0.00105 -0.00013 -0.00117 1.88030 A45 2.07512 0.00011 0.00077 0.00022 0.00098 2.07611 A46 2.19183 0.00013 0.00041 0.00023 0.00065 2.19249 A47 1.87249 0.00050 -0.00156 -0.00048 -0.00210 1.87039 A48 1.71173 0.00010 -0.00513 -0.00137 -0.00650 1.70523 A49 1.59417 -0.00041 -0.00237 0.00153 -0.00078 1.59339 A50 1.88046 -0.00017 0.00159 -0.00007 0.00152 1.88198 A51 2.19967 0.00006 0.00118 0.00001 0.00116 2.20083 A52 2.08351 0.00003 0.00180 0.00011 0.00190 2.08541 A53 1.86406 0.00033 -0.00104 0.00047 -0.00059 1.86347 A54 2.29036 -0.00022 0.00116 -0.00013 0.00105 2.29140 A55 2.12848 -0.00011 -0.00014 -0.00033 -0.00046 2.12802 A56 1.92666 -0.00024 0.00056 -0.00043 0.00016 1.92682 D1 2.70984 -0.00020 0.01290 0.00408 0.01699 2.72683 D2 2.70886 -0.00038 0.00251 0.00113 0.00365 2.71251 D3 -1.51213 0.00005 0.01437 0.00364 0.01806 -1.49408 D4 -1.51311 -0.00013 0.00398 0.00069 0.00471 -1.50840 D5 0.69764 -0.00054 0.01381 0.00424 0.01805 0.71569 D6 0.69666 -0.00072 0.00342 0.00129 0.00471 0.70136 D7 2.01526 -0.00005 0.00863 0.00261 0.01125 2.02651 D8 -0.02958 -0.00007 0.00943 0.00303 0.01247 -0.01712 D9 -2.07523 -0.00004 0.00939 0.00378 0.01317 -2.06206 D10 -0.02225 0.00007 0.00756 0.00290 0.01045 -0.01181 D11 -2.06710 0.00005 0.00836 0.00333 0.01166 -2.05544 D12 2.17044 0.00008 0.00832 0.00408 0.01236 2.18281 D13 -2.22342 0.00022 0.00910 0.00205 0.01115 -2.21227 D14 2.01492 0.00020 0.00989 0.00248 0.01237 2.02729 D15 -0.03073 0.00023 0.00986 0.00323 0.01307 -0.01766 D16 -1.18987 -0.00004 -0.00446 -0.00318 -0.00765 -1.19751 D17 1.48795 -0.00023 -0.00693 -0.00291 -0.00983 1.47812 D18 -3.02259 -0.00076 -0.00537 -0.00249 -0.00787 -3.03047 D19 0.82467 -0.00005 -0.00568 -0.00320 -0.00889 0.81578 D20 -2.78070 -0.00023 -0.00815 -0.00293 -0.01107 -2.79177 D21 -1.00806 -0.00076 -0.00659 -0.00252 -0.00912 -1.01718 D22 3.02347 -0.00035 -0.00507 -0.00261 -0.00769 3.01578 D23 -0.58189 -0.00054 -0.00754 -0.00234 -0.00987 -0.59176 D24 1.19075 -0.00106 -0.00598 -0.00193 -0.00792 1.18283 D25 1.85221 -0.00002 -0.01989 -0.00574 -0.02548 1.82673 D26 -2.29906 -0.00005 -0.01697 -0.00566 -0.02273 -2.32179 D27 -0.59766 -0.00042 -0.00410 -0.00101 -0.00512 -0.60278 D28 1.27581 -0.00015 -0.01148 -0.00326 -0.01479 1.26102 D29 -1.38904 -0.00036 -0.01549 -0.00464 -0.02007 -1.40911 D30 0.62564 0.00019 -0.00700 -0.00252 -0.00953 0.61611 D31 -2.96202 -0.00004 -0.00307 -0.00240 -0.00545 -2.96748 D32 -1.13683 0.00035 -0.00616 -0.00207 -0.00822 -1.14505 D33 2.82419 0.00010 -0.00630 -0.00179 -0.00811 2.81608 D34 -0.76347 -0.00012 -0.00237 -0.00167 -0.00403 -0.76750 D35 1.06172 0.00027 -0.00546 -0.00134 -0.00680 1.05492 D36 -1.44489 0.00006 -0.00694 -0.00176 -0.00871 -1.45360 D37 1.25064 -0.00017 -0.00300 -0.00164 -0.00464 1.24600 D38 3.07583 0.00022 -0.00610 -0.00131 -0.00740 3.06842 D39 -2.73746 0.00034 0.00098 0.00035 0.00131 -2.73615 D40 0.64549 0.00045 0.00076 0.00018 0.00092 0.64641 D41 -0.07762 0.00009 -0.00183 0.00067 -0.00116 -0.07878 D42 -2.97785 0.00021 -0.00205 0.00050 -0.00155 -2.97940 D43 1.72437 -0.00015 0.00048 0.00041 0.00092 1.72529 D44 -1.17586 -0.00003 0.00025 0.00024 0.00053 -1.17533 D45 0.40452 -0.00007 0.00237 0.00057 0.00293 0.40746 D46 0.89209 -0.00005 -0.01088 -0.00355 -0.01446 0.87764 D47 -1.04776 0.00011 -0.01086 -0.00362 -0.01448 -1.06224 D48 2.98138 0.00004 -0.01046 -0.00354 -0.01402 2.96736 D49 -1.66066 -0.00010 0.00290 0.00054 0.00345 -1.65722 D50 -1.17309 -0.00008 -0.01035 -0.00358 -0.01395 -1.18704 D51 -3.11295 0.00008 -0.01032 -0.00365 -0.01397 -3.12692 D52 0.91620 0.00000 -0.00992 -0.00357 -0.01351 0.90269 D53 2.50932 0.00010 0.00212 0.00043 0.00256 2.51187 D54 2.99689 0.00012 -0.01113 -0.00369 -0.01484 2.98206 D55 1.05704 0.00028 -0.01110 -0.00375 -0.01486 1.04218 D56 -1.19701 0.00021 -0.01070 -0.00368 -0.01440 -1.21141 D57 2.89230 -0.00001 0.00179 0.00035 0.00212 2.89443 D58 -0.01704 0.00014 0.00283 0.00083 0.00366 -0.01338 D59 -0.00822 0.00008 0.00150 0.00015 0.00164 -0.00657 D60 -2.91757 0.00023 0.00254 0.00063 0.00318 -2.91439 D61 -0.63897 -0.00043 0.00033 0.00031 0.00066 -0.63832 D62 2.96555 -0.00020 -0.00385 0.00031 -0.00354 2.96201 D63 1.15900 0.00022 0.00101 0.00031 0.00128 1.16028 D64 2.73563 -0.00028 0.00125 0.00085 0.00212 2.73775 D65 0.05696 -0.00005 -0.00293 0.00085 -0.00208 0.05489 D66 -1.74958 0.00036 0.00192 0.00085 0.00275 -1.74684 D67 1.14553 -0.00020 -0.01074 -0.00343 -0.01416 1.13137 D68 -0.80051 -0.00020 -0.01003 -0.00269 -0.01271 -0.81322 D69 -2.89365 -0.00017 -0.01089 -0.00292 -0.01381 -2.90746 D70 -0.95523 -0.00034 -0.01188 -0.00372 -0.01558 -0.97081 D71 -2.90127 -0.00034 -0.01118 -0.00298 -0.01414 -2.91541 D72 1.28878 -0.00031 -0.01204 -0.00321 -0.01523 1.27355 D73 -3.07247 -0.00009 -0.01090 -0.00374 -0.01463 -3.08711 D74 1.26467 -0.00008 -0.01019 -0.00300 -0.01319 1.25148 D75 -0.82847 -0.00006 -0.01105 -0.00323 -0.01428 -0.84275 D76 -1.82596 -0.00016 -0.00784 -0.00228 -0.01007 -1.83604 D77 0.10834 0.00000 -0.00540 -0.00151 -0.00692 0.10142 D78 2.74510 0.00002 -0.00510 -0.00090 -0.00599 2.73911 D79 1.29121 -0.00024 -0.00863 -0.00294 -0.01153 1.27968 D80 -3.05766 -0.00009 -0.00618 -0.00218 -0.00838 -3.06605 D81 -0.42091 -0.00007 -0.00589 -0.00156 -0.00745 -0.42836 D82 -1.72978 0.00000 -0.00477 -0.00292 -0.00762 -1.73740 D83 -0.14229 -0.00005 0.00365 0.00024 0.00390 -0.13839 D84 3.02108 0.00003 0.00438 0.00081 0.00521 3.02629 D85 -0.87825 -0.00040 0.01110 0.00349 0.01462 -0.86363 D86 0.94939 -0.00014 0.00533 0.00172 0.00706 0.95645 D87 -2.70858 -0.00030 0.01498 0.00184 0.01683 -2.69175 D88 -0.05728 -0.00007 0.01287 0.00424 0.01710 -0.04018 D89 1.77036 0.00018 0.00710 0.00247 0.00953 1.77989 D90 -1.88761 0.00003 0.01674 0.00259 0.01931 -1.86830 D91 -1.86336 -0.00020 0.01072 0.00392 0.01468 -1.84868 D92 -0.03572 0.00006 0.00495 0.00215 0.00711 -0.02861 D93 2.58950 -0.00010 0.01459 0.00227 0.01689 2.60638 D94 1.82587 -0.00020 0.01031 0.00327 0.01360 1.83948 D95 -2.62967 0.00005 0.00455 0.00150 0.00604 -2.62364 D96 -0.00445 -0.00010 0.01419 0.00162 0.01581 0.01135 D97 1.89038 0.00045 -0.00597 -0.00313 -0.00918 1.88120 D98 -1.22544 0.00034 -0.00498 -0.00405 -0.00908 -1.23452 D99 -0.04921 -0.00009 -0.00268 -0.00205 -0.00474 -0.05395 D100 3.11815 -0.00021 -0.00169 -0.00297 -0.00464 3.11352 D101 -2.71484 0.00003 -0.01134 -0.00213 -0.01350 -2.72835 D102 0.45252 -0.00008 -0.01035 -0.00305 -0.01340 0.43912 D103 0.12102 0.00007 -0.00075 0.00107 0.00032 0.12134 D104 -3.04342 0.00017 -0.00160 0.00189 0.00026 -3.04316 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.043331 0.001800 NO RMS Displacement 0.011133 0.001200 NO Predicted change in Energy=-6.054743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903104 -1.301660 0.116692 2 1 0 -2.891668 -1.734256 0.227147 3 1 0 -1.340623 -1.604959 0.986029 4 6 0 -2.044807 0.248959 0.041622 5 1 0 -1.565472 0.735341 0.877525 6 1 0 -3.097648 0.503671 0.101238 7 6 0 -1.322776 -1.894716 -1.157512 8 1 0 -1.089786 -2.942638 -1.120709 9 6 0 -1.630997 -1.304680 -2.370271 10 1 0 -1.565808 -1.876130 -3.276148 11 6 0 -1.737096 0.074973 -2.432689 12 1 0 -1.747465 0.565947 -3.386750 13 6 0 -1.547064 0.809626 -1.278441 14 1 0 -1.460466 1.878474 -1.334340 15 6 0 1.014390 -1.501712 0.338894 16 6 0 0.725187 -1.085576 -1.054937 17 6 0 0.629955 0.297534 -1.071592 18 6 0 0.816557 0.780973 0.313512 19 8 0 0.946962 -0.351737 1.121834 20 1 0 1.073834 -1.692844 -1.856996 21 1 0 0.881822 0.933569 -1.886754 22 8 0 1.242159 -2.575014 0.803272 23 8 0 0.839637 1.883382 0.765074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084712 0.000000 3 H 1.078945 1.731578 0.000000 4 C 1.558889 2.164426 2.196541 0.000000 5 H 2.200508 2.877620 2.353579 1.079381 0.000000 6 H 2.164808 2.250911 2.883802 1.084854 1.733163 7 C 1.520556 2.098678 2.163110 2.560194 3.334288 8 H 2.210307 2.554150 2.508117 3.528366 4.212688 9 C 2.501807 2.918974 3.382194 2.898665 3.835904 10 H 3.457622 3.748481 4.276727 3.969010 4.906402 11 C 2.902072 3.417759 3.829752 2.499435 3.379802 12 H 3.973196 4.434004 4.898934 3.455811 4.271517 13 C 2.555521 3.247475 3.316725 1.518111 2.157324 14 H 3.523446 4.187888 4.187216 2.211344 2.492012 15 C 2.932775 3.914570 2.444490 3.537217 3.456909 16 C 2.885710 3.891808 2.950064 3.264398 3.506746 17 C 3.222705 4.268106 3.425853 2.897578 2.968271 18 C 3.431130 4.481604 3.286089 2.923074 2.448317 19 O 3.167892 4.176949 2.611906 3.237031 2.748408 20 H 3.593136 4.480019 3.730968 4.135368 4.509947 21 H 4.094613 5.081840 4.431283 3.571062 3.697267 22 O 3.462008 4.257619 2.764990 4.399895 4.341285 23 O 4.252942 5.224874 4.119572 3.393337 2.667432 6 7 8 9 10 6 H 0.000000 7 C 3.238346 0.000000 8 H 4.171536 1.074141 0.000000 9 C 3.395520 1.383448 2.130075 0.000000 10 H 4.406442 2.132611 2.451520 1.073042 0.000000 11 C 2.907864 2.382732 3.353547 1.385133 2.132502 12 H 3.740714 3.347346 4.228197 2.132144 2.451320 13 C 2.097960 2.716320 3.783314 2.381056 3.347308 14 H 2.575137 3.779840 4.840058 3.351821 4.228330 15 C 4.581146 2.802861 2.938412 3.791631 4.457145 16 C 4.298432 2.204401 2.597524 2.707344 3.287463 17 C 3.913189 2.937091 3.668602 3.060321 3.795558 18 C 3.929752 3.728266 4.422263 4.188455 5.061770 19 O 4.258193 3.567620 3.986240 4.443959 5.289616 20 H 5.104961 2.504750 2.604871 2.780330 3.002548 21 H 4.469128 3.659405 4.415772 3.399677 3.976898 22 O 5.367036 3.299450 3.045458 4.465439 5.001478 23 O 4.224510 4.758822 5.528952 5.108635 6.020928 11 12 13 14 15 11 C 0.000000 12 H 1.073031 0.000000 13 C 1.381346 2.131785 0.000000 14 H 2.129675 2.453057 1.073806 0.000000 15 C 4.211684 5.077743 3.810394 4.511128 0.000000 16 C 3.050887 3.778741 2.967300 3.693337 1.483096 17 C 2.739535 3.329283 2.245982 2.634059 2.318307 18 C 3.815914 4.506926 2.849883 3.017408 2.291382 19 O 4.474470 5.331923 3.651061 4.099065 1.392833 20 H 3.370152 3.924539 3.669630 4.410233 2.204994 21 H 2.809620 3.049309 2.506969 2.585405 3.301768 22 O 5.135157 6.029906 4.854800 5.630907 1.191429 23 O 4.487269 5.066199 3.320428 3.114166 3.416288 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.316248 1.478866 0.000000 19 O 2.307821 2.309364 1.397649 0.000000 20 H 1.064719 2.185290 3.301070 3.269265 0.000000 21 H 2.189383 1.064174 2.206516 3.272286 2.633590 22 O 2.436930 3.484457 3.418136 2.265300 2.807771 23 O 3.484286 2.435615 1.191531 2.265955 4.440663 21 22 23 21 H 0.000000 22 O 4.435790 0.000000 23 O 2.817111 4.476693 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 0.899127 0.731914 1.469927 2 1 0 1.606711 1.098780 2.205682 3 1 0 -0.076716 1.049382 1.803194 4 6 0 1.004016 -0.822343 1.411461 5 1 0 0.087023 -1.297212 1.725604 6 1 0 1.770374 -1.144077 2.108663 7 6 0 1.279893 1.390175 0.153188 8 1 0 1.111915 2.449511 0.095141 9 6 0 2.267801 0.810703 -0.622813 10 1 0 2.811714 1.406332 -1.330487 11 6 0 2.342925 -0.571033 -0.684092 12 1 0 2.940018 -1.039044 -1.442933 13 6 0 1.438841 -1.319311 0.044490 14 1 0 1.371523 -2.378984 -0.115579 15 6 0 -1.487421 1.109689 -0.192252 16 6 0 -0.393408 0.709192 -1.110026 17 6 0 -0.355839 -0.676390 -1.143034 18 6 0 -1.395363 -1.179683 -0.219383 19 8 0 -1.971028 -0.060400 0.388267 20 1 0 -0.133012 1.355929 -1.914732 21 1 0 -0.054231 -1.275925 -1.968902 22 8 0 -1.921924 2.183933 0.084715 23 8 0 -1.736893 -2.288805 0.050712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065772 0.8973813 0.6840760 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9797541216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604096476 A.U. after 12 cycles Convg = 0.7783D-08 -V/T = 2.0020 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 -0.000231111 -0.000044832 0.000441795 2 1 0.000074613 0.000087428 -0.000127594 3 1 0.000272106 -0.000053803 -0.000128462 4 6 -0.000041258 -0.000204459 0.000130865 5 1 0.000032275 -0.000008675 -0.000086882 6 1 0.000030285 0.000074489 -0.000003986 7 6 0.007770409 0.003069383 0.000184883 8 1 0.000268023 0.000103853 0.000055084 9 6 0.000012676 -0.000230112 0.000152480 10 1 -0.000007996 0.000032915 -0.000006728 11 6 0.000035401 0.000167398 0.000105380 12 1 -0.000000564 -0.000005240 0.000014013 13 6 0.009217756 -0.002115404 0.000775175 14 1 -0.000171231 0.000019177 0.000050676 15 6 -0.000585179 -0.000296755 -0.000297556 16 6 -0.007237488 -0.003214338 -0.000814556 17 6 -0.009735065 0.002121963 -0.001557480 18 6 0.000226922 -0.000313481 0.000778146 19 8 -0.000052582 0.000815545 0.000505560 20 1 -0.000111348 -0.000006576 0.000022415 21 1 0.000374147 -0.000136818 0.000017229 22 8 -0.000159300 -0.000041800 -0.000107669 23 8 0.000018507 0.000180141 -0.000102788 ------------------------------------------------------------------- Cartesian Forces: Max 0.009735065 RMS 0.002180584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008523125 RMS 0.000866753 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -2.74D-05 DEPred=-6.05D-06 R= 4.53D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.9473D+00 3.5667D-01 Trust test= 4.53D+00 RLast= 1.19D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00084 0.00436 0.01472 0.01566 0.01669 Eigenvalues --- 0.02057 0.02358 0.02506 0.02744 0.03151 Eigenvalues --- 0.03524 0.03623 0.03809 0.03911 0.04156 Eigenvalues --- 0.04180 0.04656 0.05077 0.05131 0.05627 Eigenvalues --- 0.05826 0.06291 0.06845 0.07283 0.07587 Eigenvalues --- 0.08374 0.08728 0.09145 0.09899 0.10402 Eigenvalues --- 0.11118 0.12588 0.15228 0.15515 0.15717 Eigenvalues --- 0.18093 0.21734 0.23684 0.25488 0.25882 Eigenvalues --- 0.27807 0.29324 0.30559 0.33088 0.33536 Eigenvalues --- 0.33925 0.34374 0.35051 0.35084 0.35111 Eigenvalues --- 0.35229 0.35667 0.37397 0.38366 0.45189 Eigenvalues --- 0.48593 0.51378 0.55572 0.60124 1.06614 Eigenvalues --- 1.103431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.76011358D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88392 -3.19115 0.69434 0.92964 -0.31675 Iteration 1 RMS(Cart)= 0.01569829 RMS(Int)= 0.00013365 Iteration 2 RMS(Cart)= 0.00015406 RMS(Int)= 0.00006221 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006221 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04981 -0.00012 -0.00051 0.00032 -0.00020 2.04961 R2 2.03891 -0.00074 0.00079 -0.00103 -0.00012 2.03879 R3 2.94587 -0.00016 -0.00068 0.00023 -0.00046 2.94541 R4 2.87344 0.00065 -0.00067 0.00061 -0.00007 2.87337 R5 4.61942 -0.00118 -0.00806 -0.00191 -0.00979 4.60963 R6 5.57481 -0.00093 0.01067 0.00053 0.01098 5.58580 R7 2.03973 -0.00006 -0.00026 0.00003 -0.00022 2.03951 R8 2.05008 -0.00001 -0.00014 0.00017 0.00003 2.05010 R9 2.86881 0.00019 0.00056 0.00016 0.00078 2.86960 R10 2.02983 -0.00004 -0.00022 0.00011 -0.00011 2.02972 R11 2.61434 -0.00043 -0.00116 0.00007 -0.00107 2.61327 R12 4.16571 -0.00689 0.00000 0.00000 0.00000 4.16572 R13 2.02775 -0.00001 -0.00017 0.00016 -0.00002 2.02774 R14 2.61752 -0.00049 0.00062 0.00029 0.00097 2.61849 R15 2.02773 -0.00001 -0.00013 0.00012 -0.00001 2.02772 R16 2.61037 -0.00044 -0.00083 0.00017 -0.00063 2.60973 R17 2.02920 0.00000 -0.00003 0.00010 0.00007 2.02927 R18 4.24429 -0.00852 0.00000 0.00000 0.00000 4.24429 R19 2.80264 0.00014 0.00071 -0.00055 0.00024 2.80289 R20 2.63207 0.00072 0.00043 0.00002 0.00049 2.63256 R21 2.25147 -0.00003 0.00023 -0.00030 -0.00008 2.25140 R22 2.62008 0.00074 -0.00098 0.00012 -0.00093 2.61915 R23 2.01203 -0.00005 -0.00063 0.00049 -0.00014 2.01189 R24 2.79465 0.00068 -0.00057 0.00030 -0.00032 2.79433 R25 2.01100 -0.00001 -0.00067 0.00036 -0.00031 2.01069 R26 2.64117 -0.00031 0.00009 -0.00018 -0.00010 2.64107 R27 2.25167 0.00013 -0.00009 0.00013 0.00004 2.25170 A1 1.85559 -0.00025 0.00033 0.00037 0.00070 1.85629 A2 1.89522 0.00033 0.00018 0.00006 0.00025 1.89547 A3 1.85210 0.00030 -0.00083 0.00052 -0.00028 1.85182 A4 1.94529 -0.00002 0.00153 0.00048 0.00208 1.94738 A5 1.94613 0.00024 -0.00097 -0.00099 -0.00202 1.94411 A6 1.96307 -0.00056 -0.00029 -0.00035 -0.00072 1.96236 A7 1.85154 -0.00126 -0.00717 -0.00034 -0.00780 1.84373 A8 1.32651 -0.00138 -0.00554 -0.00003 -0.00557 1.32094 A9 1.95041 -0.00012 0.00051 -0.00070 -0.00016 1.95025 A10 1.89559 0.00016 -0.00010 -0.00011 -0.00019 1.89540 A11 1.95998 0.00004 0.00031 0.00045 0.00067 1.96065 A12 1.85732 0.00001 -0.00138 0.00061 -0.00079 1.85653 A13 1.94054 0.00004 0.00129 -0.00058 0.00071 1.94126 A14 1.85383 -0.00013 -0.00084 0.00042 -0.00037 1.85346 A15 2.02037 -0.00022 -0.00015 0.00027 0.00010 2.02046 A16 2.07513 0.00019 -0.00100 -0.00049 -0.00146 2.07367 A17 1.74408 0.00079 -0.00032 -0.00004 -0.00046 1.74362 A18 2.08799 -0.00004 0.00102 0.00012 0.00115 2.08915 A19 1.72641 0.00026 -0.00150 -0.00061 -0.00205 1.72436 A20 1.66215 -0.00088 0.00206 0.00084 0.00290 1.66505 A21 2.09369 0.00010 0.00087 0.00005 0.00093 2.09462 A22 2.07302 -0.00007 -0.00037 -0.00001 -0.00042 2.07260 A23 2.09100 -0.00005 -0.00041 -0.00006 -0.00046 2.09054 A24 2.09042 0.00003 -0.00004 -0.00005 -0.00008 2.09034 A25 2.07321 -0.00007 0.00005 0.00014 0.00015 2.07336 A26 2.09547 0.00001 -0.00031 -0.00019 -0.00049 2.09498 A27 2.07723 0.00008 0.00187 -0.00010 0.00177 2.07900 A28 2.02564 -0.00010 -0.00069 -0.00011 -0.00080 2.02484 A29 1.72492 0.00078 0.00092 0.00020 0.00102 1.72594 A30 2.09091 -0.00008 0.00033 0.00011 0.00045 2.09136 A31 1.65996 -0.00057 -0.00258 -0.00041 -0.00298 1.65698 A32 1.72498 0.00003 -0.00165 0.00046 -0.00115 1.72383 A33 1.40952 -0.00012 0.02432 0.00528 0.02967 1.43919 A34 1.61375 0.00006 -0.02713 -0.00415 -0.03127 1.58248 A35 1.86208 0.00029 0.00085 0.00005 0.00079 1.86288 A36 2.28677 -0.00029 -0.00066 -0.00022 -0.00088 2.28589 A37 2.13405 0.00000 -0.00024 0.00020 0.00006 2.13411 A38 0.81894 0.00038 -0.00202 -0.00046 -0.00246 0.81648 A39 1.70706 -0.00016 0.01612 0.00341 0.01947 1.72653 A40 2.27845 0.00013 -0.01604 -0.00315 -0.01917 2.25928 A41 1.69300 0.00017 -0.00016 0.00046 0.00025 1.69325 A42 1.87737 0.00013 0.00308 0.00039 0.00337 1.88074 A43 1.63064 -0.00023 -0.00565 -0.00060 -0.00615 1.62449 A44 1.88030 -0.00022 -0.00081 -0.00017 -0.00100 1.87930 A45 2.07611 0.00008 0.00173 -0.00014 0.00159 2.07770 A46 2.19249 0.00012 0.00090 0.00022 0.00113 2.19361 A47 1.87039 0.00052 -0.00247 -0.00010 -0.00272 1.86767 A48 1.70523 0.00008 -0.00656 -0.00186 -0.00845 1.69678 A49 1.59339 -0.00032 0.00153 0.00297 0.00462 1.59801 A50 1.88198 -0.00015 0.00118 0.00043 0.00163 1.88361 A51 2.20083 0.00002 0.00011 -0.00020 -0.00009 2.20074 A52 2.08541 0.00000 0.00218 -0.00101 0.00121 2.08662 A53 1.86347 0.00028 -0.00016 -0.00072 -0.00095 1.86253 A54 2.29140 -0.00032 0.00031 -0.00027 0.00007 2.29147 A55 2.12802 0.00005 -0.00014 0.00097 0.00086 2.12889 A56 1.92682 -0.00021 -0.00062 0.00051 -0.00004 1.92677 D1 2.72683 -0.00021 0.01875 0.00443 0.02316 2.74999 D2 2.71251 -0.00036 0.00421 0.00110 0.00532 2.71782 D3 -1.49408 0.00003 0.01999 0.00498 0.02502 -1.46905 D4 -1.50840 -0.00013 0.00545 0.00165 0.00718 -1.50121 D5 0.71569 -0.00055 0.02003 0.00411 0.02412 0.73980 D6 0.70136 -0.00070 0.00548 0.00078 0.00628 0.70764 D7 2.02651 -0.00003 0.01506 0.00398 0.01906 2.04557 D8 -0.01712 -0.00007 0.01652 0.00371 0.02024 0.00312 D9 -2.06206 -0.00004 0.01743 0.00300 0.02041 -2.04164 D10 -0.01181 0.00008 0.01367 0.00322 0.01685 0.00504 D11 -2.05544 0.00004 0.01513 0.00295 0.01802 -2.03741 D12 2.18281 0.00008 0.01604 0.00224 0.01820 2.20101 D13 -2.21227 0.00022 0.01398 0.00445 0.01845 -2.19381 D14 2.02729 0.00018 0.01544 0.00418 0.01963 2.04692 D15 -0.01766 0.00022 0.01636 0.00347 0.01981 0.00215 D16 -1.19751 -0.00007 -0.01264 -0.00250 -0.01516 -1.21267 D17 1.47812 -0.00023 -0.01263 -0.00268 -0.01529 1.46284 D18 -3.03047 -0.00073 -0.01069 -0.00186 -0.01257 -3.04304 D19 0.81578 -0.00007 -0.01321 -0.00227 -0.01551 0.80027 D20 -2.79177 -0.00023 -0.01320 -0.00245 -0.01564 -2.80741 D21 -1.01718 -0.00073 -0.01126 -0.00163 -0.01292 -1.03010 D22 3.01578 -0.00035 -0.01218 -0.00271 -0.01490 3.00089 D23 -0.59176 -0.00051 -0.01217 -0.00289 -0.01502 -0.60679 D24 1.18283 -0.00101 -0.01022 -0.00206 -0.01231 1.17052 D25 1.82673 0.00001 -0.02772 -0.00641 -0.03380 1.79292 D26 -2.32179 0.00000 -0.02473 -0.00580 -0.03063 -2.35242 D27 -0.60278 -0.00042 -0.00588 -0.00135 -0.00726 -0.61004 D28 1.26102 -0.00014 -0.01642 -0.00394 -0.02049 1.24053 D29 -1.40911 -0.00035 -0.02152 -0.00556 -0.02697 -1.43608 D30 0.61611 0.00018 -0.01236 -0.00227 -0.01464 0.60147 D31 -2.96748 -0.00006 -0.00877 -0.00248 -0.01122 -2.97870 D32 -1.14505 0.00037 -0.01037 -0.00188 -0.01222 -1.15727 D33 2.81608 0.00008 -0.01042 -0.00331 -0.01377 2.80232 D34 -0.76750 -0.00016 -0.00683 -0.00352 -0.01035 -0.77785 D35 1.05492 0.00028 -0.00843 -0.00292 -0.01135 1.04358 D36 -1.45360 0.00004 -0.01188 -0.00265 -0.01455 -1.46814 D37 1.24600 -0.00020 -0.00829 -0.00285 -0.01113 1.23487 D38 3.06842 0.00023 -0.00989 -0.00225 -0.01213 3.05630 D39 -2.73615 0.00032 0.00139 0.00036 0.00171 -2.73445 D40 0.64641 0.00043 0.00107 0.00045 0.00149 0.64790 D41 -0.07878 0.00011 0.00105 0.00020 0.00125 -0.07753 D42 -2.97940 0.00022 0.00073 0.00029 0.00104 -2.97836 D43 1.72529 -0.00013 0.00078 0.00003 0.00087 1.72616 D44 -1.17533 -0.00002 0.00046 0.00012 0.00066 -1.17467 D45 0.40746 -0.00008 0.00335 0.00053 0.00388 0.41133 D46 0.87764 -0.00002 -0.01604 -0.00369 -0.01980 0.85783 D47 -1.06224 0.00012 -0.01587 -0.00378 -0.01967 -1.08192 D48 2.96736 0.00004 -0.01531 -0.00387 -0.01922 2.94814 D49 -1.65722 -0.00014 0.00402 0.00044 0.00448 -1.65273 D50 -1.18704 -0.00008 -0.01536 -0.00378 -0.01920 -1.20623 D51 -3.12692 0.00006 -0.01520 -0.00387 -0.01907 3.13720 D52 0.90269 -0.00001 -0.01464 -0.00397 -0.01862 0.88407 D53 2.51187 0.00006 0.00278 0.00023 0.00302 2.51489 D54 2.98206 0.00012 -0.01661 -0.00399 -0.02066 2.96139 D55 1.04218 0.00026 -0.01644 -0.00408 -0.02054 1.02164 D56 -1.21141 0.00018 -0.01588 -0.00417 -0.02009 -1.23149 D57 2.89443 -0.00002 0.00282 0.00070 0.00351 2.89794 D58 -0.01338 0.00013 0.00434 0.00120 0.00554 -0.00785 D59 -0.00657 0.00007 0.00232 0.00077 0.00310 -0.00348 D60 -2.91439 0.00023 0.00384 0.00127 0.00513 -2.90926 D61 -0.63832 -0.00041 0.00137 -0.00024 0.00116 -0.63716 D62 2.96201 -0.00016 -0.00211 0.00003 -0.00209 2.95992 D63 1.16028 0.00017 0.00132 -0.00028 0.00098 1.16126 D64 2.73775 -0.00026 0.00285 0.00024 0.00314 2.74089 D65 0.05489 -0.00001 -0.00063 0.00051 -0.00011 0.05478 D66 -1.74684 0.00032 0.00281 0.00021 0.00296 -1.74388 D67 1.13137 -0.00021 -0.01566 -0.00388 -0.01951 1.11186 D68 -0.81322 -0.00022 -0.01374 -0.00361 -0.01734 -0.83056 D69 -2.90746 -0.00017 -0.01557 -0.00289 -0.01845 -2.92590 D70 -0.97081 -0.00031 -0.01716 -0.00372 -0.02084 -0.99165 D71 -2.91541 -0.00032 -0.01524 -0.00345 -0.01866 -2.93407 D72 1.27355 -0.00027 -0.01707 -0.00274 -0.01977 1.25377 D73 -3.08711 -0.00010 -0.01657 -0.00383 -0.02038 -3.10749 D74 1.25148 -0.00011 -0.01466 -0.00355 -0.01821 1.23328 D75 -0.84275 -0.00006 -0.01648 -0.00284 -0.01932 -0.86207 D76 -1.83604 -0.00013 -0.01191 -0.00227 -0.01409 -1.85013 D77 0.10142 0.00002 -0.00886 -0.00172 -0.01061 0.09081 D78 2.73911 0.00001 -0.00563 -0.00182 -0.00741 2.73170 D79 1.27968 -0.00021 -0.01414 -0.00108 -0.01515 1.26452 D80 -3.06605 -0.00005 -0.01108 -0.00053 -0.01167 -3.07772 D81 -0.42836 -0.00006 -0.00786 -0.00063 -0.00847 -0.43683 D82 -1.73740 -0.00002 -0.01116 -0.00193 -0.01295 -1.75035 D83 -0.13839 -0.00009 0.00373 0.00076 0.00450 -0.13389 D84 3.02629 -0.00002 0.00572 -0.00030 0.00546 3.03176 D85 -0.86363 -0.00038 0.01652 0.00395 0.02054 -0.84309 D86 0.95645 -0.00014 0.00860 0.00199 0.01058 0.96703 D87 -2.69175 -0.00039 0.01648 0.00015 0.01666 -2.67509 D88 -0.04018 -0.00004 0.01897 0.00446 0.02343 -0.01676 D89 1.77989 0.00020 0.01105 0.00250 0.01347 1.79336 D90 -1.86830 -0.00006 0.01893 0.00066 0.01955 -1.84875 D91 -1.84868 -0.00020 0.01823 0.00385 0.02219 -1.82649 D92 -0.02861 0.00004 0.01030 0.00189 0.01223 -0.01637 D93 2.60638 -0.00022 0.01819 0.00005 0.01831 2.62470 D94 1.83948 -0.00017 0.01447 0.00410 0.01861 1.85809 D95 -2.62364 0.00007 0.00654 0.00214 0.00866 -2.61498 D96 0.01135 -0.00019 0.01443 0.00030 0.01474 0.02609 D97 1.88120 0.00045 -0.01310 -0.00213 -0.01542 1.86579 D98 -1.23452 0.00033 -0.01360 -0.00113 -0.01482 -1.24934 D99 -0.05395 -0.00011 -0.00813 -0.00140 -0.00957 -0.06352 D100 3.11352 -0.00023 -0.00863 -0.00039 -0.00898 3.10454 D101 -2.72835 0.00012 -0.01472 0.00005 -0.01472 -2.74307 D102 0.43912 0.00000 -0.01521 0.00106 -0.01413 0.42499 D103 0.12134 0.00010 0.00241 0.00032 0.00274 0.12408 D104 -3.04316 0.00020 0.00285 -0.00059 0.00221 -3.04095 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.064253 0.001800 NO RMS Displacement 0.015708 0.001200 NO Predicted change in Energy=-6.805931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907623 -1.315441 0.109889 2 1 0 -2.900839 -1.740455 0.206113 3 1 0 -1.354555 -1.635717 0.979095 4 6 0 -2.034627 0.236914 0.051247 5 1 0 -1.542579 0.710138 0.887163 6 1 0 -3.084244 0.501217 0.124654 7 6 0 -1.321331 -1.898316 -1.166240 8 1 0 -1.084563 -2.945525 -1.135424 9 6 0 -1.629248 -1.300766 -2.374745 10 1 0 -1.561761 -1.864868 -3.285038 11 6 0 -1.738789 0.079554 -2.427013 12 1 0 -1.752320 0.577288 -3.377519 13 6 0 -1.545755 0.806499 -1.268789 14 1 0 -1.459875 1.875797 -1.317400 15 6 0 0.998328 -1.486893 0.352970 16 6 0 0.724737 -1.086416 -1.048715 17 6 0 0.633423 0.296185 -1.081176 18 6 0 0.823609 0.797268 0.296972 19 8 0 0.939646 -0.325864 1.120612 20 1 0 1.076985 -1.704310 -1.840927 21 1 0 0.880693 0.921501 -1.905772 22 8 0 1.208158 -2.556959 0.832904 23 8 0 0.858256 1.905696 0.732839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084607 0.000000 3 H 1.078880 1.731897 0.000000 4 C 1.558646 2.164324 2.197760 0.000000 5 H 2.200088 2.883420 2.355174 1.079263 0.000000 6 H 2.164464 2.250638 2.878955 1.084869 1.732570 7 C 1.520522 2.098361 2.161603 2.559351 3.327078 8 H 2.210295 2.559448 2.501936 3.526858 4.202917 9 C 2.500222 2.910515 3.381700 2.900729 3.832922 10 H 3.456446 3.741222 4.275310 3.971384 4.902886 11 C 2.900067 3.405312 3.832932 2.500811 3.379334 12 H 3.970964 4.419667 4.902622 3.457165 4.271903 13 C 2.556234 3.240149 3.324750 1.518525 2.158106 14 H 3.524434 4.180281 4.197108 2.211215 2.495135 15 C 2.921136 3.910162 2.439311 3.501623 3.401253 16 C 2.885158 3.891936 2.955876 3.251956 3.480799 17 C 3.236184 4.277385 3.453841 2.899032 2.963225 18 C 3.458059 4.507749 3.336031 2.922994 2.440238 19 O 3.179271 4.193650 2.645581 3.210383 2.699860 20 H 3.586751 4.473786 3.724193 4.126839 4.487109 21 H 4.103841 5.083901 4.456249 3.577384 3.703702 22 O 3.431065 4.235965 2.727188 4.351135 4.271232 23 O 4.291140 5.263331 4.183154 3.408544 2.686482 6 7 8 9 10 6 H 0.000000 7 C 3.245309 0.000000 8 H 4.179300 1.074083 0.000000 9 C 3.407514 1.382882 2.130218 0.000000 10 H 4.420669 2.132658 2.452830 1.073033 0.000000 11 C 2.915314 2.382392 3.353702 1.385646 2.132680 12 H 3.747670 3.347256 4.228841 2.132555 2.451325 13 C 2.098054 2.716046 3.782614 2.381318 3.346897 14 H 2.570518 3.779678 4.839330 3.352195 4.227831 15 C 4.546659 2.803227 2.946415 3.791995 4.464529 16 C 4.290188 2.204402 2.595645 2.710267 3.291687 17 C 3.913708 2.940090 3.669210 3.056673 3.787610 18 C 3.922837 3.742716 4.438623 4.190026 5.060411 19 O 4.227018 3.579708 4.006213 4.446028 5.294839 20 H 5.103301 2.498951 2.590490 2.787742 3.012344 21 H 4.474371 3.653380 4.405628 3.384998 3.953709 22 O 5.317779 3.290699 3.046616 4.462948 5.010877 23 O 4.229155 4.777824 5.549711 5.111374 6.018053 11 12 13 14 15 11 C 0.000000 12 H 1.073026 0.000000 13 C 1.381012 2.131185 0.000000 14 H 2.129676 2.452700 1.073841 0.000000 15 C 4.204030 5.073801 3.789737 4.487826 0.000000 16 C 3.054203 3.785109 2.964236 3.690451 1.483224 17 C 2.735982 3.323248 2.245982 2.633035 2.317174 18 C 3.808030 4.492848 2.839996 2.997286 2.291517 19 O 4.463633 5.319356 3.628870 4.068036 1.393092 20 H 3.384413 3.946108 3.675631 4.418925 2.206046 21 H 2.800402 3.035997 2.511299 2.595211 3.303954 22 O 5.124720 6.026242 4.828457 5.602814 1.191389 23 O 4.479297 5.047258 3.315722 3.094851 3.416661 16 17 18 19 20 16 C 0.000000 17 C 1.385994 0.000000 18 C 2.317092 1.478698 0.000000 19 O 2.308811 2.308373 1.397595 0.000000 20 H 1.064645 2.185394 3.300409 3.269508 0.000000 21 H 2.188744 1.064012 2.206983 3.273896 2.633936 22 O 2.436531 3.483454 3.418470 2.265537 2.809553 23 O 3.484895 2.435513 1.191550 2.266462 4.438946 21 22 23 21 H 0.000000 22 O 4.439286 0.000000 23 O 2.816275 4.477469 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 0.921009 0.761377 1.453146 2 1 0 1.647970 1.119927 2.173801 3 1 0 -0.039616 1.123794 1.784560 4 6 0 0.969427 -0.796360 1.431020 5 1 0 0.032660 -1.229956 1.746091 6 1 0 1.715842 -1.129494 2.144340 7 6 0 1.313914 1.373178 0.117739 8 1 0 1.170523 2.434024 0.029981 9 6 0 2.286177 0.748096 -0.641431 10 1 0 2.844666 1.309132 -1.365812 11 6 0 2.326701 -0.636784 -0.663353 12 1 0 2.913867 -1.140875 -1.406664 13 6 0 1.400925 -1.341224 0.080890 14 1 0 1.306072 -2.402734 -0.050771 15 6 0 -1.460629 1.127739 -0.198101 16 6 0 -0.380924 0.700239 -1.120834 17 6 0 -0.367154 -0.685565 -1.139128 18 6 0 -1.418006 -1.163319 -0.215003 19 8 0 -1.968479 -0.029282 0.388495 20 1 0 -0.113704 1.334734 -1.932916 21 1 0 -0.067916 -1.298706 -1.955607 22 8 0 -1.867654 2.212702 0.078655 23 8 0 -1.783742 -2.263934 0.058265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057297 0.8996307 0.6854054 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2963150451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604122272 A.U. after 13 cycles Convg = 0.2722D-08 -V/T = 2.0020 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 -0.000068858 -0.000032882 0.000104783 2 1 0.000023851 0.000035619 -0.000074424 3 1 0.000177580 -0.000016091 0.000054529 4 6 -0.000077604 0.000008359 0.000131947 5 1 -0.000013863 -0.000047709 -0.000034850 6 1 0.000053896 0.000036968 -0.000031668 7 6 0.007450039 0.002927069 0.000410975 8 1 0.000151184 0.000057316 -0.000008722 9 6 -0.000020915 0.000037151 0.000015999 10 1 -0.000013705 0.000010176 -0.000004112 11 6 -0.000008895 -0.000067063 -0.000007710 12 1 0.000012159 -0.000015831 0.000000087 13 6 0.008979606 -0.002025062 0.000790541 14 1 -0.000166382 0.000012375 0.000027837 15 6 -0.000201631 -0.000147297 -0.000449509 16 6 -0.007176325 -0.003081417 -0.000571747 17 6 -0.009674284 0.002122125 -0.001415588 18 6 0.000162060 -0.000307763 0.000584066 19 8 -0.000043380 0.000644501 0.000421414 20 1 -0.000080295 -0.000024297 0.000001704 21 1 0.000543577 -0.000040250 0.000055787 22 8 -0.000036267 -0.000106353 0.000084242 23 8 0.000028452 0.000020354 -0.000085584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674284 RMS 0.002129265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008276721 RMS 0.000832293 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -2.58D-05 DEPred=-6.81D-06 R= 3.79D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 3.9473D+00 4.9626D-01 Trust test= 3.79D+00 RLast= 1.65D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00075 0.00450 0.01428 0.01503 0.01691 Eigenvalues --- 0.02058 0.02380 0.02507 0.02751 0.03190 Eigenvalues --- 0.03530 0.03583 0.03794 0.03904 0.04149 Eigenvalues --- 0.04203 0.04733 0.05071 0.05130 0.05252 Eigenvalues --- 0.05864 0.06236 0.06574 0.07295 0.07553 Eigenvalues --- 0.08138 0.08722 0.09148 0.09805 0.10424 Eigenvalues --- 0.11072 0.12612 0.15215 0.15517 0.15716 Eigenvalues --- 0.18251 0.21698 0.23701 0.25241 0.25773 Eigenvalues --- 0.27794 0.29301 0.30444 0.33085 0.33574 Eigenvalues --- 0.33925 0.34387 0.35052 0.35083 0.35112 Eigenvalues --- 0.35234 0.35688 0.37439 0.38276 0.44959 Eigenvalues --- 0.47863 0.48847 0.51669 0.55890 1.06454 Eigenvalues --- 1.105051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.27921139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63042 -0.74103 -1.07836 1.80705 -0.61807 Iteration 1 RMS(Cart)= 0.00491381 RMS(Int)= 0.00003893 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00003723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003723 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04961 -0.00004 -0.00012 -0.00010 -0.00022 2.04939 R2 2.03879 -0.00052 -0.00054 0.00076 0.00016 2.03894 R3 2.94541 -0.00008 -0.00039 0.00035 -0.00004 2.94537 R4 2.87337 0.00053 0.00065 -0.00059 0.00004 2.87341 R5 4.60963 -0.00094 -0.00368 -0.00109 -0.00488 4.60475 R6 5.58580 -0.00096 0.00367 -0.00015 0.00363 5.58943 R7 2.03951 -0.00005 0.00002 -0.00032 -0.00031 2.03920 R8 2.05010 -0.00005 0.00005 -0.00021 -0.00016 2.04995 R9 2.86960 0.00015 0.00068 -0.00014 0.00051 2.87010 R10 2.02972 -0.00002 -0.00006 -0.00006 -0.00013 2.02960 R11 2.61327 -0.00026 -0.00057 0.00019 -0.00039 2.61288 R12 4.16572 -0.00657 0.00000 0.00000 0.00001 4.16572 R13 2.02774 0.00000 0.00003 -0.00006 -0.00003 2.02771 R14 2.61849 -0.00062 0.00040 -0.00040 -0.00002 2.61847 R15 2.02772 -0.00001 0.00005 -0.00009 -0.00004 2.02769 R16 2.60973 -0.00027 -0.00023 0.00019 -0.00006 2.60968 R17 2.02927 0.00000 0.00003 -0.00002 0.00001 2.02927 R18 4.24429 -0.00828 0.00000 0.00000 0.00000 4.24429 R19 2.80289 0.00019 -0.00039 0.00011 -0.00031 2.80258 R20 2.63256 0.00050 0.00159 0.00021 0.00179 2.63436 R21 2.25140 0.00012 -0.00018 0.00021 0.00003 2.25142 R22 2.61915 0.00076 -0.00041 0.00029 -0.00009 2.61906 R23 2.01189 -0.00001 0.00005 -0.00019 -0.00014 2.01175 R24 2.79433 0.00049 0.00138 0.00006 0.00146 2.79579 R25 2.01069 0.00006 0.00018 -0.00004 0.00013 2.01083 R26 2.64107 -0.00031 -0.00086 -0.00017 -0.00103 2.64005 R27 2.25170 -0.00001 -0.00001 0.00002 0.00002 2.25172 A1 1.85629 -0.00024 0.00110 -0.00033 0.00076 1.85705 A2 1.89547 0.00031 0.00001 0.00004 0.00004 1.89551 A3 1.85182 0.00027 -0.00006 -0.00045 -0.00052 1.85130 A4 1.94738 -0.00005 -0.00021 0.00050 0.00027 1.94764 A5 1.94411 0.00027 -0.00046 0.00017 -0.00026 1.94385 A6 1.96236 -0.00051 -0.00027 -0.00001 -0.00026 1.96210 A7 1.84373 -0.00122 -0.00233 -0.00053 -0.00266 1.84107 A8 1.32094 -0.00135 -0.00126 -0.00048 -0.00174 1.31921 A9 1.95025 -0.00014 -0.00035 -0.00005 -0.00041 1.94984 A10 1.89540 0.00015 0.00003 0.00034 0.00036 1.89576 A11 1.96065 0.00001 0.00022 -0.00004 0.00021 1.96085 A12 1.85653 0.00000 -0.00008 -0.00012 -0.00019 1.85635 A13 1.94126 0.00010 0.00009 0.00048 0.00057 1.94183 A14 1.85346 -0.00012 0.00011 -0.00065 -0.00057 1.85289 A15 2.02046 -0.00019 0.00048 -0.00003 0.00045 2.02091 A16 2.07367 0.00018 -0.00048 0.00002 -0.00047 2.07319 A17 1.74362 0.00073 0.00017 -0.00029 -0.00007 1.74355 A18 2.08915 -0.00006 0.00082 -0.00021 0.00061 2.08975 A19 1.72436 0.00029 -0.00259 0.00048 -0.00213 1.72223 A20 1.66505 -0.00083 0.00065 0.00028 0.00093 1.66598 A21 2.09462 0.00007 0.00045 -0.00003 0.00041 2.09503 A22 2.07260 -0.00005 -0.00017 0.00004 -0.00011 2.07249 A23 2.09054 -0.00004 -0.00031 0.00004 -0.00028 2.09027 A24 2.09034 0.00002 -0.00035 0.00015 -0.00021 2.09014 A25 2.07336 -0.00008 0.00021 0.00003 0.00025 2.07361 A26 2.09498 0.00003 0.00005 -0.00016 -0.00012 2.09487 A27 2.07900 0.00008 0.00040 -0.00018 0.00021 2.07921 A28 2.02484 -0.00010 -0.00083 0.00014 -0.00069 2.02415 A29 1.72594 0.00075 -0.00028 0.00062 0.00039 1.72634 A30 2.09136 -0.00007 0.00018 -0.00017 0.00001 2.09138 A31 1.65698 -0.00054 -0.00071 -0.00029 -0.00100 1.65597 A32 1.72383 0.00003 0.00157 0.00017 0.00171 1.72554 A33 1.43919 -0.00013 0.00621 0.00235 0.00852 1.44771 A34 1.58248 0.00014 -0.00785 -0.00223 -0.01008 1.57240 A35 1.86288 0.00025 0.00033 0.00021 0.00060 1.86347 A36 2.28589 -0.00013 0.00005 0.00014 0.00022 2.28610 A37 2.13411 -0.00011 -0.00038 -0.00036 -0.00082 2.13329 A38 0.81648 0.00039 -0.00070 0.00009 -0.00063 0.81585 A39 1.72653 -0.00016 0.00412 0.00143 0.00558 1.73211 A40 2.25928 0.00014 -0.00447 -0.00136 -0.00583 2.25345 A41 1.69325 0.00030 -0.00135 0.00046 -0.00084 1.69241 A42 1.88074 0.00009 0.00057 0.00019 0.00081 1.88155 A43 1.62449 -0.00022 -0.00149 -0.00048 -0.00203 1.62246 A44 1.87930 -0.00021 0.00017 -0.00012 0.00003 1.87932 A45 2.07770 0.00003 0.00067 -0.00007 0.00060 2.07830 A46 2.19361 0.00011 0.00041 0.00013 0.00054 2.19415 A47 1.86767 0.00054 -0.00051 -0.00025 -0.00069 1.86698 A48 1.69678 0.00011 -0.00158 -0.00020 -0.00178 1.69500 A49 1.59801 -0.00032 0.00439 0.00184 0.00616 1.60417 A50 1.88361 -0.00020 -0.00021 -0.00012 -0.00034 1.88327 A51 2.20074 0.00006 -0.00103 -0.00002 -0.00101 2.19973 A52 2.08662 -0.00001 -0.00024 -0.00067 -0.00086 2.08576 A53 1.86253 0.00032 0.00024 0.00030 0.00055 1.86307 A54 2.29147 -0.00026 -0.00088 -0.00012 -0.00100 2.29047 A55 2.12889 -0.00006 0.00064 -0.00016 0.00047 2.12936 A56 1.92677 -0.00018 -0.00060 -0.00023 -0.00087 1.92591 D1 2.74999 -0.00020 0.00515 0.00102 0.00615 2.75614 D2 2.71782 -0.00034 0.00148 -0.00018 0.00130 2.71912 D3 -1.46905 -0.00001 0.00571 0.00114 0.00681 -1.46225 D4 -1.50121 -0.00015 0.00205 -0.00006 0.00195 -1.49927 D5 0.73980 -0.00053 0.00482 0.00165 0.00647 0.74627 D6 0.70764 -0.00066 0.00115 0.00046 0.00161 0.70925 D7 2.04557 -0.00006 0.00613 -0.00025 0.00587 2.05144 D8 0.00312 -0.00008 0.00641 -0.00029 0.00611 0.00924 D9 -2.04164 -0.00004 0.00614 0.00031 0.00647 -2.03518 D10 0.00504 0.00008 0.00490 -0.00017 0.00476 0.00980 D11 -2.03741 0.00006 0.00518 -0.00021 0.00501 -2.03241 D12 2.20101 0.00010 0.00491 0.00040 0.00536 2.20637 D13 -2.19381 0.00016 0.00590 -0.00079 0.00510 -2.18871 D14 2.04692 0.00014 0.00619 -0.00083 0.00535 2.05227 D15 0.00215 0.00019 0.00591 -0.00023 0.00570 0.00785 D16 -1.21267 -0.00003 -0.00668 0.00038 -0.00629 -1.21897 D17 1.46284 -0.00020 -0.00467 -0.00017 -0.00485 1.45798 D18 -3.04304 -0.00069 -0.00394 0.00000 -0.00394 -3.04698 D19 0.80027 -0.00002 -0.00564 -0.00017 -0.00581 0.79445 D20 -2.80741 -0.00020 -0.00363 -0.00072 -0.00437 -2.81178 D21 -1.03010 -0.00069 -0.00290 -0.00056 -0.00346 -1.03356 D22 3.00089 -0.00028 -0.00651 0.00063 -0.00587 2.99502 D23 -0.60679 -0.00046 -0.00449 0.00008 -0.00443 -0.61121 D24 1.17052 -0.00095 -0.00376 0.00024 -0.00351 1.16701 D25 1.79292 0.00003 -0.00664 -0.00202 -0.00883 1.78409 D26 -2.35242 -0.00010 -0.00669 -0.00222 -0.00880 -2.36123 D27 -0.61004 -0.00036 -0.00170 -0.00012 -0.00181 -0.61185 D28 1.24053 -0.00013 -0.00468 -0.00121 -0.00583 1.23469 D29 -1.43608 -0.00032 -0.00550 -0.00191 -0.00749 -1.44357 D30 0.60147 0.00018 -0.00450 0.00027 -0.00424 0.59724 D31 -2.97870 -0.00006 -0.00502 -0.00028 -0.00532 -2.98402 D32 -1.15727 0.00035 -0.00361 0.00028 -0.00335 -1.16062 D33 2.80232 0.00008 -0.00473 0.00055 -0.00417 2.79815 D34 -0.77785 -0.00016 -0.00525 -0.00001 -0.00526 -0.78311 D35 1.04358 0.00025 -0.00384 0.00056 -0.00328 1.04030 D36 -1.46814 0.00006 -0.00472 0.00028 -0.00443 -1.47257 D37 1.23487 -0.00018 -0.00524 -0.00027 -0.00551 1.22935 D38 3.05630 0.00023 -0.00383 0.00030 -0.00354 3.05276 D39 -2.73445 0.00030 0.00027 0.00030 0.00059 -2.73385 D40 0.64790 0.00041 0.00047 0.00006 0.00054 0.64845 D41 -0.07753 0.00009 0.00225 -0.00022 0.00203 -0.07549 D42 -2.97836 0.00019 0.00245 -0.00046 0.00198 -2.97638 D43 1.72616 -0.00010 -0.00019 0.00047 0.00024 1.72640 D44 -1.17467 0.00001 0.00000 0.00023 0.00019 -1.17449 D45 0.41133 -0.00006 0.00071 0.00025 0.00096 0.41229 D46 0.85783 0.00002 -0.00454 -0.00155 -0.00607 0.85177 D47 -1.08192 0.00010 -0.00435 -0.00165 -0.00598 -1.08789 D48 2.94814 0.00005 -0.00431 -0.00164 -0.00591 2.94223 D49 -1.65273 -0.00014 0.00089 0.00023 0.00110 -1.65163 D50 -1.20623 -0.00006 -0.00436 -0.00157 -0.00592 -1.21216 D51 3.13720 0.00003 -0.00417 -0.00167 -0.00583 3.13137 D52 0.88407 -0.00003 -0.00412 -0.00166 -0.00577 0.87830 D53 2.51489 0.00006 0.00041 0.00029 0.00069 2.51558 D54 2.96139 0.00014 -0.00484 -0.00151 -0.00633 2.95506 D55 1.02164 0.00023 -0.00465 -0.00161 -0.00624 1.01540 D56 -1.23149 0.00017 -0.00460 -0.00160 -0.00618 -1.23767 D57 2.89794 -0.00002 0.00115 0.00012 0.00128 2.89921 D58 -0.00785 0.00012 0.00158 0.00007 0.00165 -0.00620 D59 -0.00348 0.00007 0.00124 -0.00011 0.00113 -0.00235 D60 -2.90926 0.00021 0.00167 -0.00016 0.00150 -2.90776 D61 -0.63716 -0.00039 0.00047 -0.00019 0.00027 -0.63689 D62 2.95992 -0.00014 0.00126 0.00031 0.00157 2.96150 D63 1.16126 0.00018 -0.00019 0.00032 0.00018 1.16144 D64 2.74089 -0.00025 0.00096 -0.00028 0.00066 2.74155 D65 0.05478 0.00000 0.00175 0.00022 0.00196 0.05674 D66 -1.74388 0.00032 0.00030 0.00023 0.00057 -1.74331 D67 1.11186 -0.00020 -0.00428 -0.00169 -0.00601 1.10585 D68 -0.83056 -0.00016 -0.00336 -0.00142 -0.00481 -0.83537 D69 -2.92590 -0.00012 -0.00372 -0.00103 -0.00474 -2.93065 D70 -0.99165 -0.00030 -0.00447 -0.00156 -0.00607 -0.99772 D71 -2.93407 -0.00026 -0.00355 -0.00129 -0.00486 -2.93893 D72 1.25377 -0.00022 -0.00390 -0.00089 -0.00480 1.24897 D73 -3.10749 -0.00010 -0.00482 -0.00135 -0.00618 -3.11367 D74 1.23328 -0.00007 -0.00390 -0.00108 -0.00498 1.22830 D75 -0.86207 -0.00002 -0.00425 -0.00068 -0.00491 -0.86698 D76 -1.85013 -0.00007 -0.00325 -0.00113 -0.00445 -1.85459 D77 0.09081 0.00009 -0.00312 -0.00078 -0.00390 0.08691 D78 2.73170 0.00001 -0.00089 -0.00083 -0.00174 2.72996 D79 1.26452 -0.00017 -0.00355 -0.00125 -0.00484 1.25968 D80 -3.07772 -0.00001 -0.00342 -0.00090 -0.00429 -3.08201 D81 -0.43683 -0.00008 -0.00119 -0.00094 -0.00213 -0.43896 D82 -1.75035 0.00005 -0.00457 -0.00057 -0.00526 -1.75561 D83 -0.13389 -0.00014 0.00043 0.00043 0.00085 -0.13304 D84 3.03176 -0.00005 0.00069 0.00052 0.00118 3.03294 D85 -0.84309 -0.00036 0.00496 0.00125 0.00618 -0.83691 D86 0.96703 -0.00010 0.00289 0.00087 0.00377 0.97080 D87 -2.67509 -0.00041 0.00003 -0.00100 -0.00097 -2.67606 D88 -0.01676 0.00000 0.00531 0.00175 0.00706 -0.00969 D89 1.79336 0.00026 0.00324 0.00137 0.00466 1.79802 D90 -1.84875 -0.00005 0.00038 -0.00050 -0.00009 -1.84884 D91 -1.82649 -0.00029 0.00653 0.00120 0.00766 -1.81883 D92 -0.01637 -0.00002 0.00446 0.00083 0.00526 -0.01112 D93 2.62470 -0.00034 0.00160 -0.00104 0.00051 2.62521 D94 1.85809 -0.00016 0.00401 0.00133 0.00531 1.86340 D95 -2.61498 0.00010 0.00194 0.00095 0.00290 -2.61208 D96 0.02609 -0.00022 -0.00091 -0.00092 -0.00184 0.02425 D97 1.86579 0.00050 -0.00553 -0.00097 -0.00638 1.85940 D98 -1.24934 0.00035 -0.00560 -0.00153 -0.00707 -1.25641 D99 -0.06352 -0.00007 -0.00429 -0.00059 -0.00485 -0.06837 D100 3.10454 -0.00023 -0.00436 -0.00115 -0.00554 3.09900 D101 -2.74307 0.00019 -0.00140 0.00093 -0.00041 -2.74348 D102 0.42499 0.00004 -0.00147 0.00037 -0.00110 0.42389 D103 0.12408 0.00011 0.00222 0.00007 0.00228 0.12636 D104 -3.04095 0.00025 0.00226 0.00057 0.00287 -3.03809 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.022642 0.001800 NO RMS Displacement 0.004914 0.001200 NO Predicted change in Energy=-1.069579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908810 -1.319700 0.107963 2 1 0 -2.903205 -1.742673 0.199553 3 1 0 -1.358338 -1.644465 0.977254 4 6 0 -2.031961 0.233119 0.054176 5 1 0 -1.536452 0.702166 0.890191 6 1 0 -3.080500 0.500270 0.131347 7 6 0 -1.320750 -1.899384 -1.168833 8 1 0 -1.081090 -2.945918 -1.139789 9 6 0 -1.628963 -1.299684 -2.375962 10 1 0 -1.560900 -1.861454 -3.287635 11 6 0 -1.739835 0.080629 -2.425196 12 1 0 -1.754824 0.580154 -3.374717 13 6 0 -1.545856 0.805610 -1.265934 14 1 0 -1.462525 1.875202 -1.312513 15 6 0 0.992470 -1.482393 0.356693 16 6 0 0.724624 -1.086334 -1.047181 17 6 0 0.634039 0.296145 -1.084465 18 6 0 0.826438 0.801841 0.292520 19 8 0 0.936480 -0.317782 1.120824 20 1 0 1.077726 -1.707495 -1.836351 21 1 0 0.884712 0.917832 -1.910869 22 8 0 1.196176 -2.551368 0.841705 23 8 0 0.867070 1.912210 0.722920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084489 0.000000 3 H 1.078962 1.732362 0.000000 4 C 1.558623 2.164244 2.197991 0.000000 5 H 2.199653 2.884828 2.354991 1.079100 0.000000 6 H 2.164646 2.250972 2.877723 1.084785 1.732250 7 C 1.520545 2.097905 2.161501 2.559129 3.324781 8 H 2.210563 2.561589 2.500502 3.526469 4.199605 9 C 2.499720 2.907441 3.381741 2.901287 3.831934 10 H 3.456099 3.738499 4.275206 3.972006 4.901731 11 C 2.899373 3.401054 3.833817 2.501175 3.379269 12 H 3.970165 4.414715 4.903650 3.457535 4.272237 13 C 2.556613 3.237869 3.327149 1.518794 2.158625 14 H 3.524815 4.177430 4.200232 2.211003 2.496674 15 C 2.916463 3.907521 2.436731 3.490227 3.384134 16 C 2.885098 3.891821 2.957799 3.248493 3.473414 17 C 3.240204 4.279904 3.462112 2.899661 2.962288 18 C 3.466494 4.515909 3.350600 2.924158 2.439343 19 O 3.182044 4.197885 2.654598 3.202011 2.684935 20 H 3.584709 4.471461 3.722197 4.124346 4.480449 21 H 4.109257 5.087286 4.465186 3.582906 3.708703 22 O 3.419989 4.227443 2.714109 4.335256 4.249128 23 O 4.304524 5.277031 4.203221 3.416277 2.696127 6 7 8 9 10 6 H 0.000000 7 C 3.247388 0.000000 8 H 4.182061 1.074017 0.000000 9 C 3.410776 1.382677 2.130346 0.000000 10 H 4.424518 2.132705 2.453471 1.073016 0.000000 11 C 2.917086 2.382127 3.353536 1.385634 2.132488 12 H 3.749171 3.347006 4.228712 2.132403 2.450845 13 C 2.097798 2.716080 3.782311 2.381456 3.346749 14 H 2.567687 3.779979 4.839268 3.352391 4.227692 15 C 4.535506 2.802159 2.946356 3.791134 4.465927 16 C 4.287797 2.204405 2.593691 2.711190 3.293032 17 C 3.913779 2.940861 3.668201 3.055456 3.785095 18 C 3.921873 3.747344 4.442507 4.191205 5.060635 19 O 4.217155 3.583166 4.010992 4.446700 5.296634 20 H 5.102637 2.497016 2.584449 2.789920 3.015339 21 H 4.479722 3.653954 4.403124 3.384117 3.949801 22 O 5.301609 3.286679 3.044327 4.461110 5.012872 23 O 4.234010 4.784719 5.555755 5.113660 6.018316 11 12 13 14 15 11 C 0.000000 12 H 1.073005 0.000000 13 C 1.380982 2.131071 0.000000 14 H 2.129661 2.452605 1.073844 0.000000 15 C 4.200885 5.071996 3.782985 4.481818 0.000000 16 C 3.055206 3.787119 2.963508 3.691167 1.483060 17 C 2.734828 3.321533 2.245980 2.634579 2.317026 18 C 3.806821 4.490065 2.838410 2.994592 2.291159 19 O 4.460454 5.315947 3.622239 4.060238 1.394041 20 H 3.388625 3.952626 3.677534 4.423008 2.206215 21 H 2.802443 3.037109 2.517180 2.604631 3.303714 22 O 5.120567 6.024371 4.819770 5.594986 1.191402 23 O 4.478981 5.043742 3.316974 3.093763 3.416604 16 17 18 19 20 16 C 0.000000 17 C 1.385945 0.000000 18 C 2.317406 1.479471 0.000000 19 O 2.309935 2.309043 1.397052 0.000000 20 H 1.064571 2.185581 3.300304 3.270495 0.000000 21 H 2.188210 1.064083 2.207209 3.274230 2.633467 22 O 2.436509 3.483455 3.417941 2.265890 2.810362 23 O 3.484941 2.435695 1.191560 2.266277 4.438076 21 22 23 21 H 0.000000 22 O 4.439484 0.000000 23 O 2.815305 4.477271 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 0.928536 0.770059 1.447273 2 1 0 1.661792 1.125764 2.162763 3 1 0 -0.027097 1.146575 1.777667 4 6 0 0.958720 -0.788240 1.437346 5 1 0 0.016048 -1.207893 1.753125 6 1 0 1.698904 -1.124890 2.155366 7 6 0 1.325447 1.366341 0.106018 8 1 0 1.189225 2.427125 0.007565 9 6 0 2.292235 0.726252 -0.647245 10 1 0 2.855578 1.275518 -1.376844 11 6 0 2.321049 -0.659053 -0.656275 12 1 0 2.904856 -1.174770 -1.394208 13 6 0 1.388328 -1.348980 0.092822 14 1 0 1.285879 -2.411045 -0.028262 15 6 0 -1.450257 1.134469 -0.200243 16 6 0 -0.376402 0.696869 -1.124802 17 6 0 -0.370927 -0.689006 -1.137576 18 6 0 -1.426996 -1.156537 -0.212931 19 8 0 -1.967354 -0.017871 0.389734 20 1 0 -0.106390 1.326932 -1.939313 21 1 0 -0.077487 -1.306341 -1.953091 22 8 0 -1.847471 2.223067 0.076553 23 8 0 -1.802637 -2.253948 0.059828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055658 0.9001288 0.6857704 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3600893196 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604130649 A.U. after 11 cycles Convg = 0.9886D-08 -V/T = 2.0020 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 -0.000005307 0.000015340 -0.000006145 2 1 -0.000039247 -0.000008830 0.000018435 3 1 0.000068360 -0.000032929 0.000016126 4 6 -0.000044661 0.000024059 -0.000007399 5 1 0.000045384 0.000006913 0.000021387 6 1 -0.000013214 -0.000018713 -0.000002998 7 6 0.007544493 0.002943858 0.000555293 8 1 0.000006309 -0.000010205 -0.000017860 9 6 -0.000039868 0.000077609 -0.000093279 10 1 -0.000001979 -0.000018936 -0.000003324 11 6 -0.000022122 -0.000104881 -0.000103397 12 1 -0.000001581 0.000007021 -0.000006055 13 6 0.009042339 -0.002022698 0.000880259 14 1 -0.000040375 0.000005971 -0.000001196 15 6 -0.000012860 -0.000044439 -0.000065543 16 6 -0.007379741 -0.003031722 -0.000385741 17 6 -0.009384194 0.002175252 -0.000915183 18 6 0.000073934 -0.000027194 0.000173009 19 8 -0.000032367 0.000116602 -0.000066743 20 1 -0.000014634 -0.000042366 -0.000021639 21 1 0.000287100 0.000023725 0.000041914 22 8 -0.000015501 -0.000054988 0.000025552 23 8 -0.000020270 0.000021550 -0.000035472 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384194 RMS 0.002120183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008439211 RMS 0.000835126 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -8.38D-06 DEPred=-1.07D-06 R= 7.83D+00 SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.9473D+00 1.5113D-01 Trust test= 7.83D+00 RLast= 5.04D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00085 0.00454 0.01420 0.01590 0.01740 Eigenvalues --- 0.02058 0.02370 0.02475 0.02570 0.02756 Eigenvalues --- 0.03255 0.03559 0.03610 0.03834 0.03886 Eigenvalues --- 0.04179 0.04214 0.04772 0.05078 0.05144 Eigenvalues --- 0.05766 0.06128 0.06520 0.07294 0.07535 Eigenvalues --- 0.08110 0.08725 0.09149 0.09810 0.10407 Eigenvalues --- 0.11071 0.12630 0.15185 0.15486 0.15710 Eigenvalues --- 0.18121 0.21738 0.23820 0.24880 0.25725 Eigenvalues --- 0.27583 0.29384 0.30340 0.33014 0.33510 Eigenvalues --- 0.33918 0.34377 0.35051 0.35084 0.35111 Eigenvalues --- 0.35220 0.35646 0.37283 0.38280 0.41907 Eigenvalues --- 0.45438 0.48609 0.51529 0.56079 1.06478 Eigenvalues --- 1.103161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.55010747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32276 -0.20225 -0.55679 0.66425 -0.22797 Iteration 1 RMS(Cart)= 0.00059193 RMS(Int)= 0.00002261 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002259 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04939 0.00004 0.00001 0.00004 0.00005 2.04944 R2 2.03894 -0.00053 -0.00003 0.00001 -0.00006 2.03889 R3 2.94537 -0.00007 0.00020 -0.00013 0.00007 2.94544 R4 2.87341 0.00050 0.00015 0.00000 0.00015 2.87356 R5 4.60475 -0.00084 0.00034 -0.00199 -0.00171 4.60304 R6 5.58943 -0.00101 0.00052 -0.00109 -0.00050 5.58893 R7 2.03920 0.00004 -0.00009 0.00019 0.00009 2.03930 R8 2.04995 0.00001 -0.00004 0.00004 0.00000 2.04995 R9 2.87010 0.00012 0.00009 0.00009 0.00016 2.87027 R10 2.02960 0.00001 -0.00001 0.00002 0.00001 2.02960 R11 2.61288 -0.00016 0.00004 0.00018 0.00021 2.61309 R12 4.16572 -0.00650 0.00000 0.00000 0.00000 4.16572 R13 2.02771 0.00001 0.00003 0.00000 0.00003 2.02773 R14 2.61847 -0.00062 -0.00003 -0.00014 -0.00019 2.61828 R15 2.02769 0.00001 0.00001 0.00001 0.00002 2.02771 R16 2.60968 -0.00017 0.00011 0.00026 0.00036 2.61004 R17 2.02927 0.00000 0.00002 -0.00002 0.00000 2.02927 R18 4.24429 -0.00844 0.00000 0.00000 0.00000 4.24429 R19 2.80258 0.00013 -0.00035 0.00003 -0.00034 2.80224 R20 2.63436 0.00002 0.00080 -0.00018 0.00060 2.63496 R21 2.25142 0.00006 -0.00003 0.00002 -0.00002 2.25141 R22 2.61906 0.00087 0.00013 0.00018 0.00033 2.61939 R23 2.01175 0.00004 0.00008 -0.00001 0.00007 2.01182 R24 2.79579 0.00012 0.00081 -0.00011 0.00071 2.79650 R25 2.01083 0.00005 0.00017 0.00004 0.00021 2.01104 R26 2.64005 -0.00013 -0.00046 -0.00001 -0.00048 2.63956 R27 2.25172 0.00001 0.00004 -0.00001 0.00003 2.25175 A1 1.85705 -0.00027 0.00023 -0.00009 0.00014 1.85719 A2 1.89551 0.00031 -0.00006 0.00004 -0.00003 1.89547 A3 1.85130 0.00029 -0.00015 0.00034 0.00019 1.85149 A4 1.94764 -0.00006 -0.00014 -0.00001 -0.00016 1.94748 A5 1.94385 0.00029 0.00021 -0.00026 -0.00004 1.94381 A6 1.96210 -0.00053 -0.00009 0.00000 -0.00006 1.96204 A7 1.84107 -0.00121 -0.00038 0.00053 0.00027 1.84134 A8 1.31921 -0.00134 -0.00013 0.00042 0.00029 1.31949 A9 1.94984 -0.00013 -0.00026 0.00001 -0.00026 1.94958 A10 1.89576 0.00010 0.00020 -0.00028 -0.00009 1.89567 A11 1.96085 0.00004 0.00011 -0.00006 0.00008 1.96093 A12 1.85635 0.00002 0.00018 0.00013 0.00031 1.85666 A13 1.94183 0.00006 -0.00011 0.00000 -0.00011 1.94172 A14 1.85289 -0.00008 -0.00011 0.00022 0.00009 1.85299 A15 2.02091 -0.00020 0.00030 -0.00014 0.00017 2.02108 A16 2.07319 0.00019 -0.00012 0.00014 0.00001 2.07320 A17 1.74355 0.00069 0.00005 -0.00008 0.00001 1.74355 A18 2.08975 -0.00008 0.00010 -0.00015 -0.00005 2.08970 A19 1.72223 0.00035 -0.00070 0.00027 -0.00045 1.72178 A20 1.66598 -0.00083 0.00004 0.00012 0.00016 1.66614 A21 2.09503 0.00004 0.00001 -0.00004 -0.00003 2.09500 A22 2.07249 -0.00005 0.00004 -0.00007 -0.00001 2.07248 A23 2.09027 -0.00001 -0.00006 0.00013 0.00007 2.09033 A24 2.09014 0.00005 -0.00011 0.00011 0.00000 2.09014 A25 2.07361 -0.00010 0.00014 -0.00008 0.00007 2.07368 A26 2.09487 0.00002 -0.00001 0.00002 0.00000 2.09487 A27 2.07921 0.00008 -0.00027 0.00013 -0.00014 2.07907 A28 2.02415 -0.00007 -0.00021 0.00003 -0.00018 2.02397 A29 1.72634 0.00074 -0.00006 -0.00011 -0.00015 1.72619 A30 2.09138 -0.00009 0.00001 -0.00009 -0.00009 2.09129 A31 1.65597 -0.00050 -0.00002 0.00009 0.00007 1.65605 A32 1.72554 -0.00003 0.00114 -0.00013 0.00099 1.72653 A33 1.44771 -0.00018 -0.00038 -0.00016 -0.00057 1.44714 A34 1.57240 0.00020 0.00036 -0.00059 -0.00023 1.57217 A35 1.86347 0.00010 0.00004 -0.00013 -0.00005 1.86343 A36 2.28610 -0.00009 0.00014 0.00003 0.00018 2.28629 A37 2.13329 -0.00001 -0.00017 0.00008 -0.00014 2.13314 A38 0.81585 0.00039 0.00001 0.00010 0.00009 0.81594 A39 1.73211 -0.00019 -0.00020 -0.00013 -0.00030 1.73180 A40 2.25345 0.00016 0.00012 0.00009 0.00020 2.25365 A41 1.69241 0.00033 -0.00023 -0.00032 -0.00052 1.69189 A42 1.88155 0.00006 -0.00012 -0.00009 -0.00018 1.88138 A43 1.62246 -0.00021 0.00009 0.00003 0.00008 1.62254 A44 1.87932 -0.00017 0.00017 0.00009 0.00026 1.87958 A45 2.07830 -0.00001 -0.00010 0.00002 -0.00008 2.07822 A46 2.19415 0.00011 0.00005 0.00007 0.00012 2.19427 A47 1.86698 0.00056 0.00012 -0.00002 0.00015 1.86713 A48 1.69500 0.00010 0.00030 -0.00006 0.00024 1.69524 A49 1.60417 -0.00041 0.00254 0.00066 0.00316 1.60733 A50 1.88327 -0.00017 -0.00029 -0.00011 -0.00039 1.88288 A51 2.19973 0.00010 -0.00053 -0.00001 -0.00055 2.19918 A52 2.08576 -0.00003 -0.00079 -0.00022 -0.00102 2.08474 A53 1.86307 0.00015 0.00012 0.00000 0.00015 1.86322 A54 2.29047 -0.00012 -0.00051 0.00003 -0.00049 2.28998 A55 2.12936 -0.00002 0.00039 -0.00003 0.00035 2.12970 A56 1.92591 0.00008 -0.00018 0.00019 -0.00001 1.92590 D1 2.75614 -0.00018 -0.00029 -0.00003 -0.00034 2.75580 D2 2.71912 -0.00030 -0.00004 0.00010 0.00005 2.71918 D3 -1.46225 0.00000 -0.00029 -0.00005 -0.00038 -1.46263 D4 -1.49927 -0.00011 -0.00004 0.00008 0.00001 -1.49925 D5 0.74627 -0.00052 -0.00035 -0.00026 -0.00062 0.74565 D6 0.70925 -0.00064 -0.00010 -0.00012 -0.00023 0.70902 D7 2.05144 -0.00008 0.00052 -0.00050 0.00002 2.05146 D8 0.00924 -0.00008 0.00033 -0.00049 -0.00017 0.00907 D9 -2.03518 -0.00007 0.00026 -0.00054 -0.00027 -2.03545 D10 0.00980 0.00009 0.00035 -0.00040 -0.00004 0.00976 D11 -2.03241 0.00009 0.00015 -0.00039 -0.00022 -2.03263 D12 2.20637 0.00010 0.00009 -0.00045 -0.00033 2.20604 D13 -2.18871 0.00017 0.00025 -0.00005 0.00019 -2.18853 D14 2.05227 0.00017 0.00005 -0.00005 0.00001 2.05227 D15 0.00785 0.00018 -0.00001 -0.00010 -0.00010 0.00775 D16 -1.21897 0.00003 -0.00093 0.00068 -0.00025 -1.21921 D17 1.45798 -0.00018 -0.00028 0.00032 0.00002 1.45801 D18 -3.04698 -0.00069 -0.00024 0.00045 0.00022 -3.04676 D19 0.79445 0.00002 -0.00063 0.00063 0.00000 0.79446 D20 -2.81178 -0.00019 0.00002 0.00028 0.00028 -2.81151 D21 -1.03356 -0.00069 0.00006 0.00041 0.00047 -1.03309 D22 2.99502 -0.00024 -0.00072 0.00042 -0.00029 2.99473 D23 -0.61121 -0.00046 -0.00007 0.00006 -0.00002 -0.61123 D24 1.16701 -0.00096 -0.00003 0.00019 0.00018 1.16719 D25 1.78409 -0.00007 0.00063 0.00010 0.00062 1.78471 D26 -2.36123 -0.00010 0.00020 0.00028 0.00055 -2.36067 D27 -0.61185 -0.00036 0.00010 0.00009 0.00020 -0.61165 D28 1.23469 -0.00014 0.00012 0.00007 0.00023 1.23492 D29 -1.44357 -0.00032 0.00026 0.00000 0.00022 -1.44335 D30 0.59724 0.00018 0.00002 0.00002 0.00004 0.59727 D31 -2.98402 -0.00003 -0.00107 0.00015 -0.00094 -2.98496 D32 -1.16062 0.00031 0.00014 -0.00006 0.00008 -1.16054 D33 2.79815 0.00009 -0.00032 -0.00002 -0.00033 2.79782 D34 -0.78311 -0.00013 -0.00141 0.00011 -0.00130 -0.78441 D35 1.04030 0.00021 -0.00020 -0.00009 -0.00029 1.04001 D36 -1.47257 0.00009 -0.00023 0.00026 0.00004 -1.47253 D37 1.22935 -0.00012 -0.00132 0.00039 -0.00093 1.22842 D38 3.05276 0.00022 -0.00010 0.00019 0.00008 3.05284 D39 -2.73385 0.00030 0.00008 0.00015 0.00025 -2.73360 D40 0.64845 0.00040 0.00009 0.00004 0.00014 0.64859 D41 -0.07549 0.00005 0.00080 -0.00021 0.00059 -0.07490 D42 -2.97638 0.00015 0.00081 -0.00032 0.00049 -2.97590 D43 1.72640 -0.00006 0.00003 0.00014 0.00014 1.72655 D44 -1.17449 0.00004 0.00004 0.00003 0.00004 -1.17445 D45 0.41229 -0.00006 -0.00011 -0.00001 -0.00013 0.41216 D46 0.85177 0.00006 0.00011 -0.00001 0.00013 0.85190 D47 -1.08789 0.00011 0.00005 0.00004 0.00010 -1.08779 D48 2.94223 0.00006 0.00000 -0.00002 -0.00001 2.94222 D49 -1.65163 -0.00014 -0.00025 0.00007 -0.00018 -1.65181 D50 -1.21216 -0.00001 -0.00002 0.00008 0.00007 -1.21208 D51 3.13137 0.00003 -0.00008 0.00013 0.00005 3.13141 D52 0.87830 -0.00002 -0.00013 0.00007 -0.00006 0.87824 D53 2.51558 0.00007 -0.00022 0.00014 -0.00007 2.51551 D54 2.95506 0.00020 0.00001 0.00015 0.00018 2.95524 D55 1.01540 0.00024 -0.00005 0.00020 0.00015 1.01555 D56 -1.23767 0.00019 -0.00011 0.00014 0.00005 -1.23762 D57 2.89921 -0.00002 0.00010 0.00012 0.00023 2.89945 D58 -0.00620 0.00013 0.00003 -0.00015 -0.00012 -0.00631 D59 -0.00235 0.00007 0.00010 0.00004 0.00014 -0.00220 D60 -2.90776 0.00021 0.00003 -0.00023 -0.00020 -2.90796 D61 -0.63689 -0.00038 -0.00005 0.00013 0.00006 -0.63682 D62 2.96150 -0.00017 0.00114 -0.00004 0.00110 2.96259 D63 1.16144 0.00020 -0.00020 0.00008 -0.00009 1.16135 D64 2.74155 -0.00024 -0.00012 -0.00016 -0.00029 2.74126 D65 0.05674 -0.00003 0.00107 -0.00032 0.00075 0.05749 D66 -1.74331 0.00034 -0.00026 -0.00021 -0.00044 -1.74376 D67 1.10585 -0.00019 -0.00006 0.00023 0.00015 1.10600 D68 -0.83537 -0.00019 0.00008 0.00037 0.00045 -0.83492 D69 -2.93065 -0.00010 0.00044 0.00049 0.00093 -2.92972 D70 -0.99772 -0.00030 0.00023 0.00009 0.00031 -0.99741 D71 -2.93893 -0.00030 0.00038 0.00024 0.00060 -2.93834 D72 1.24897 -0.00021 0.00074 0.00035 0.00108 1.25005 D73 -3.11367 -0.00008 0.00000 0.00019 0.00019 -3.11348 D74 1.22830 -0.00008 0.00015 0.00034 0.00048 1.22878 D75 -0.86698 0.00001 0.00051 0.00045 0.00096 -0.86602 D76 -1.85459 -0.00003 0.00016 -0.00005 0.00006 -1.85452 D77 0.08691 0.00011 -0.00002 -0.00026 -0.00027 0.08665 D78 2.72996 0.00002 0.00021 0.00009 0.00028 2.73025 D79 1.25968 -0.00015 0.00051 -0.00070 -0.00022 1.25946 D80 -3.08201 0.00000 0.00033 -0.00090 -0.00055 -3.08255 D81 -0.43896 -0.00009 0.00056 -0.00055 0.00000 -0.43895 D82 -1.75561 0.00008 -0.00056 0.00008 -0.00053 -1.75614 D83 -0.13304 -0.00014 -0.00048 0.00033 -0.00015 -0.13319 D84 3.03294 -0.00004 -0.00080 0.00090 0.00009 3.03303 D85 -0.83691 -0.00036 0.00002 -0.00023 -0.00023 -0.83714 D86 0.97080 -0.00009 0.00029 -0.00035 -0.00005 0.97075 D87 -2.67606 -0.00033 -0.00321 -0.00109 -0.00430 -2.68036 D88 -0.00969 -0.00001 -0.00005 -0.00016 -0.00021 -0.00990 D89 1.79802 0.00026 0.00022 -0.00028 -0.00003 1.79799 D90 -1.84884 0.00003 -0.00328 -0.00102 -0.00428 -1.85312 D91 -1.81883 -0.00033 0.00019 0.00020 0.00035 -1.81848 D92 -0.01112 -0.00006 0.00046 0.00008 0.00053 -0.01059 D93 2.62521 -0.00030 -0.00304 -0.00066 -0.00372 2.62149 D94 1.86340 -0.00017 -0.00001 -0.00016 -0.00018 1.86322 D95 -2.61208 0.00010 0.00027 -0.00028 0.00000 -2.61208 D96 0.02425 -0.00014 -0.00323 -0.00102 -0.00425 0.02000 D97 1.85940 0.00058 -0.00060 0.00005 -0.00049 1.85892 D98 -1.25641 0.00042 -0.00067 0.00017 -0.00047 -1.25688 D99 -0.06837 -0.00002 -0.00078 0.00012 -0.00064 -0.06901 D100 3.09900 -0.00017 -0.00085 0.00024 -0.00062 3.09837 D101 -2.74348 0.00015 0.00237 0.00074 0.00314 -2.74034 D102 0.42389 -0.00001 0.00230 0.00086 0.00316 0.42705 D103 0.12636 0.00011 0.00075 -0.00027 0.00047 0.12684 D104 -3.03809 0.00024 0.00079 -0.00037 0.00044 -3.03764 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005969 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-9.735142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908611 -1.319613 0.108129 2 1 0 -2.902948 -1.742710 0.200120 3 1 0 -1.357749 -1.643966 0.977291 4 6 0 -2.032034 0.233213 0.054120 5 1 0 -1.536214 0.702256 0.890018 6 1 0 -3.080629 0.500107 0.131427 7 6 0 -1.320617 -1.899337 -1.168773 8 1 0 -1.080434 -2.945754 -1.139748 9 6 0 -1.629178 -1.299787 -2.376016 10 1 0 -1.561356 -1.861745 -3.287607 11 6 0 -1.740161 0.080413 -2.425401 12 1 0 -1.755622 0.579799 -3.375002 13 6 0 -1.546101 0.805737 -1.266139 14 1 0 -1.463902 1.875408 -1.312912 15 6 0 0.992064 -1.482633 0.356326 16 6 0 0.724735 -1.086198 -1.047350 17 6 0 0.633823 0.296440 -1.084556 18 6 0 0.826374 0.801694 0.292971 19 8 0 0.935862 -0.317943 1.120901 20 1 0 1.077879 -1.707359 -1.836550 21 1 0 0.887870 0.918081 -1.910108 22 8 0 1.195321 -2.551690 0.841324 23 8 0 0.867352 1.912119 0.723234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084517 0.000000 3 H 1.078933 1.732450 0.000000 4 C 1.558659 2.164273 2.197887 0.000000 5 H 2.199542 2.884749 2.354618 1.079150 0.000000 6 H 2.164613 2.250892 2.877647 1.084786 1.732496 7 C 1.520623 2.098135 2.161523 2.559169 3.324663 8 H 2.210748 2.562053 2.500681 3.526569 4.199484 9 C 2.499891 2.907774 3.381834 2.901369 3.831944 10 H 3.456229 3.738753 4.275305 3.972093 4.901763 11 C 2.899521 3.401354 3.833801 2.501312 3.379392 12 H 3.970312 4.414963 4.903660 3.457658 4.272415 13 C 2.556783 3.238137 3.327085 1.518880 2.158662 14 H 3.524952 4.177427 4.200273 2.210962 2.496881 15 C 2.915835 3.906808 2.435825 3.490075 3.383897 16 C 2.885156 3.891949 2.957535 3.248669 3.473306 17 C 3.240077 4.279868 3.461611 2.899547 2.961874 18 C 3.466159 4.515579 3.349618 2.924161 2.438889 19 O 3.181207 4.196935 2.653227 3.201594 2.684265 20 H 3.584864 4.471717 3.722097 4.124561 4.480391 21 H 4.111067 5.089516 4.465867 3.585119 3.709916 22 O 3.419062 4.226275 2.713046 4.334881 4.248743 23 O 4.304465 5.276986 4.202542 3.416559 2.696056 6 7 8 9 10 6 H 0.000000 7 C 3.247382 0.000000 8 H 4.182179 1.074020 0.000000 9 C 3.410806 1.382789 2.130419 0.000000 10 H 4.424514 2.132798 2.453499 1.073030 0.000000 11 C 2.917253 2.382129 3.353480 1.385535 2.132451 12 H 3.749272 3.347057 4.228683 2.132323 2.450819 13 C 2.097946 2.716201 3.782394 2.381587 3.346942 14 H 2.567368 3.780212 4.839487 3.352517 4.227910 15 C 4.535269 2.801439 2.945201 3.790782 4.465638 16 C 4.287968 2.204405 2.593284 2.711434 3.293392 17 C 3.913726 2.940810 3.667907 3.055647 3.785499 18 C 3.921955 3.747244 4.442068 4.191593 5.061196 19 O 4.216689 3.582612 4.010159 4.446558 5.296637 20 H 5.102845 2.497112 2.584081 2.790214 3.015785 21 H 4.482361 3.655795 4.404191 3.386966 3.952675 22 O 5.301054 3.285726 3.042860 4.460530 5.012321 23 O 4.234450 4.784778 5.555493 5.114133 6.018930 11 12 13 14 15 11 C 0.000000 12 H 1.073018 0.000000 13 C 1.381174 2.131255 0.000000 14 H 2.129779 2.452737 1.073844 0.000000 15 C 4.200734 5.072101 3.783029 4.482696 0.000000 16 C 3.055440 3.787568 2.963778 3.692121 1.482880 17 C 2.735020 3.322030 2.245980 2.635477 2.317235 18 C 3.807479 4.491099 2.838923 2.996179 2.291205 19 O 4.460498 5.316312 3.622259 4.061170 1.394359 20 H 3.388838 3.953056 3.677810 4.423919 2.206031 21 H 2.806022 3.041118 2.520225 2.608438 3.303182 22 O 5.120206 6.024259 4.819659 5.595658 1.191394 23 O 4.479752 5.044860 3.317596 3.095478 3.416800 16 17 18 19 20 16 C 0.000000 17 C 1.386122 0.000000 18 C 2.317526 1.479845 0.000000 19 O 2.310001 2.309271 1.396797 0.000000 20 H 1.064607 2.185838 3.300524 3.270651 0.000000 21 H 2.188172 1.064196 2.207009 3.273694 2.633334 22 O 2.436434 3.483696 3.417894 2.266078 2.810285 23 O 3.484999 2.435788 1.191574 2.266277 4.438180 21 22 23 21 H 0.000000 22 O 4.438944 0.000000 23 O 2.814787 4.477399 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 0.928172 0.769759 1.447284 2 1 0 1.661146 1.125449 2.163112 3 1 0 -0.027661 1.146059 1.777251 4 6 0 0.958417 -0.788575 1.437328 5 1 0 0.015479 -1.208036 1.752740 6 1 0 1.698457 -1.125121 2.155547 7 6 0 1.325418 1.366028 0.106032 8 1 0 1.189004 2.426758 0.007239 9 6 0 2.292494 0.725898 -0.647031 10 1 0 2.856142 1.275247 -1.376354 11 6 0 2.321241 -0.659309 -0.656130 12 1 0 2.905431 -1.175015 -1.393785 13 6 0 1.388250 -1.349414 0.092820 14 1 0 1.286601 -2.411618 -0.027725 15 6 0 -1.449601 1.134920 -0.200426 16 6 0 -0.376303 0.696803 -1.125098 17 6 0 -0.370894 -0.689253 -1.137637 18 6 0 -1.427554 -1.156145 -0.212748 19 8 0 -1.967083 -0.017422 0.389962 20 1 0 -0.106125 1.326833 -1.939625 21 1 0 -0.080638 -1.306335 -1.954628 22 8 0 -1.846275 2.223637 0.076638 23 8 0 -1.803602 -2.253527 0.059633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054883 0.9001526 0.6857789 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3457544226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604132107 A.U. after 10 cycles Convg = 0.5322D-08 -V/T = 2.0020 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 -0.000007236 0.000032939 -0.000062560 2 1 -0.000009879 -0.000016844 0.000006512 3 1 0.000051002 -0.000054271 0.000028445 4 6 0.000000526 0.000007332 -0.000009553 5 1 -0.000014181 0.000013292 -0.000005835 6 1 0.000003389 0.000003844 0.000004986 7 6 0.007615016 0.002993207 0.000557624 8 1 -0.000030526 -0.000013839 -0.000004258 9 6 -0.000026797 0.000075244 -0.000069419 10 1 0.000001823 -0.000010371 0.000005702 11 6 -0.000016096 -0.000080114 -0.000069039 12 1 -0.000004616 0.000009690 0.000009015 13 6 0.009160073 -0.002115563 0.000847244 14 1 0.000013024 -0.000001392 -0.000008917 15 6 -0.000032570 0.000061791 0.000045255 16 6 -0.007540105 -0.003039103 -0.000442460 17 6 -0.009235578 0.002211092 -0.000750137 18 6 0.000013249 0.000014799 -0.000047492 19 8 -0.000003679 -0.000047862 -0.000075573 20 1 0.000000604 -0.000006551 -0.000011329 21 1 0.000067723 0.000009954 0.000016531 22 8 0.000004015 -0.000038377 0.000025024 23 8 -0.000009180 -0.000008896 0.000010232 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235578 RMS 0.002131386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008615846 RMS 0.000848910 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 DE= -1.46D-06 DEPred=-9.74D-07 R= 1.50D+00 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 3.9473D+00 3.3413D-02 Trust test= 1.50D+00 RLast= 1.11D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00082 0.00447 0.01448 0.01640 0.01690 Eigenvalues --- 0.01759 0.02059 0.02403 0.02523 0.02756 Eigenvalues --- 0.03250 0.03561 0.03603 0.03810 0.03890 Eigenvalues --- 0.04172 0.04215 0.04773 0.05092 0.05137 Eigenvalues --- 0.05778 0.06102 0.06538 0.07285 0.07522 Eigenvalues --- 0.08089 0.08742 0.09154 0.09819 0.10413 Eigenvalues --- 0.11099 0.12638 0.15180 0.15458 0.15732 Eigenvalues --- 0.18124 0.21742 0.23934 0.25199 0.25801 Eigenvalues --- 0.27614 0.29385 0.30582 0.32937 0.33457 Eigenvalues --- 0.33916 0.34407 0.35050 0.35085 0.35111 Eigenvalues --- 0.35212 0.35626 0.37230 0.38314 0.44591 Eigenvalues --- 0.45599 0.48610 0.51569 0.54756 1.06508 Eigenvalues --- 1.100151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.33023506D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49307 -0.52381 -0.04750 0.23719 -0.15895 Iteration 1 RMS(Cart)= 0.00033417 RMS(Int)= 0.00001440 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001440 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04944 0.00002 0.00003 0.00002 0.00005 2.04949 R2 2.03889 -0.00051 0.00003 0.00012 0.00017 2.03906 R3 2.94544 -0.00007 0.00001 0.00011 0.00012 2.94556 R4 2.87356 0.00045 -0.00003 -0.00011 -0.00014 2.87343 R5 4.60304 -0.00082 -0.00094 -0.00077 -0.00166 4.60138 R6 5.58893 -0.00102 -0.00021 -0.00016 -0.00042 5.58851 R7 2.03930 -0.00001 0.00006 -0.00009 -0.00003 2.03927 R8 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04993 R9 2.87027 0.00009 0.00005 -0.00007 0.00000 2.87027 R10 2.02960 0.00001 0.00001 0.00001 0.00002 2.02962 R11 2.61309 -0.00020 0.00011 0.00010 0.00021 2.61331 R12 4.16572 -0.00657 0.00000 0.00000 -0.00001 4.16572 R13 2.02773 0.00000 0.00000 0.00000 0.00000 2.02774 R14 2.61828 -0.00064 -0.00012 -0.00003 -0.00014 2.61814 R15 2.02771 0.00000 0.00000 -0.00002 -0.00001 2.02770 R16 2.61004 -0.00024 0.00016 0.00004 0.00021 2.61025 R17 2.02927 0.00000 -0.00001 0.00001 0.00000 2.02927 R18 4.24429 -0.00862 0.00000 0.00000 0.00000 4.24429 R19 2.80224 0.00016 -0.00001 -0.00001 0.00000 2.80223 R20 2.63496 -0.00013 -0.00002 -0.00011 -0.00013 2.63483 R21 2.25141 0.00005 0.00002 0.00003 0.00005 2.25146 R22 2.61939 0.00083 0.00014 0.00005 0.00017 2.61957 R23 2.01182 0.00001 0.00001 0.00003 0.00004 2.01185 R24 2.79650 0.00000 0.00002 -0.00006 -0.00005 2.79645 R25 2.01104 0.00001 0.00005 0.00001 0.00006 2.01110 R26 2.63956 -0.00006 -0.00009 0.00002 -0.00006 2.63950 R27 2.25175 0.00000 0.00000 0.00000 0.00000 2.25175 A1 1.85719 -0.00027 -0.00007 -0.00005 -0.00011 1.85708 A2 1.89547 0.00033 -0.00001 0.00005 0.00005 1.89552 A3 1.85149 0.00028 0.00012 -0.00016 -0.00003 1.85146 A4 1.94748 -0.00006 0.00006 0.00024 0.00031 1.94780 A5 1.94381 0.00030 -0.00010 -0.00011 -0.00022 1.94360 A6 1.96204 -0.00053 -0.00001 0.00000 -0.00002 1.96202 A7 1.84134 -0.00123 0.00009 0.00002 0.00004 1.84138 A8 1.31949 -0.00137 0.00003 0.00002 0.00005 1.31954 A9 1.94958 -0.00012 -0.00005 0.00019 0.00014 1.94972 A10 1.89567 0.00012 -0.00013 0.00014 0.00002 1.89569 A11 1.96093 0.00003 0.00000 0.00002 0.00000 1.96094 A12 1.85666 0.00000 0.00009 -0.00019 -0.00011 1.85656 A13 1.94172 0.00007 0.00006 -0.00010 -0.00004 1.94168 A14 1.85299 -0.00009 0.00004 -0.00008 -0.00003 1.85295 A15 2.02108 -0.00020 -0.00002 -0.00003 -0.00005 2.02103 A16 2.07320 0.00019 0.00001 -0.00003 -0.00002 2.07318 A17 1.74355 0.00070 -0.00005 -0.00001 -0.00009 1.74347 A18 2.08970 -0.00008 -0.00009 -0.00001 -0.00010 2.08960 A19 1.72178 0.00037 0.00010 0.00017 0.00028 1.72206 A20 1.66614 -0.00085 0.00017 0.00000 0.00016 1.66630 A21 2.09500 0.00005 -0.00002 -0.00008 -0.00009 2.09490 A22 2.07248 -0.00005 -0.00002 0.00004 0.00001 2.07249 A23 2.09033 -0.00001 0.00006 0.00004 0.00010 2.09044 A24 2.09014 0.00006 0.00004 0.00009 0.00014 2.09028 A25 2.07368 -0.00010 -0.00001 -0.00001 -0.00003 2.07365 A26 2.09487 0.00001 -0.00001 -0.00007 -0.00009 2.09478 A27 2.07907 0.00009 0.00004 -0.00009 -0.00005 2.07902 A28 2.02397 -0.00007 -0.00001 0.00007 0.00006 2.02403 A29 1.72619 0.00076 0.00005 0.00005 0.00007 1.72626 A30 2.09129 -0.00010 -0.00005 -0.00001 -0.00006 2.09123 A31 1.65605 -0.00050 -0.00004 0.00007 0.00003 1.65608 A32 1.72653 -0.00006 0.00005 -0.00006 0.00000 1.72653 A33 1.44714 -0.00017 0.00063 -0.00008 0.00056 1.44770 A34 1.57217 0.00021 -0.00092 0.00004 -0.00088 1.57128 A35 1.86343 0.00010 -0.00001 -0.00001 -0.00004 1.86339 A36 2.28629 -0.00009 0.00007 -0.00005 0.00001 2.28630 A37 2.13314 -0.00002 -0.00006 0.00006 0.00003 2.13317 A38 0.81594 0.00039 0.00000 -0.00001 0.00000 0.81594 A39 1.73180 -0.00019 0.00045 -0.00004 0.00039 1.73220 A40 2.25365 0.00016 -0.00042 0.00009 -0.00033 2.25332 A41 1.69189 0.00034 0.00001 -0.00024 -0.00025 1.69164 A42 1.88138 0.00005 0.00004 0.00001 0.00003 1.88140 A43 1.62254 -0.00021 -0.00013 0.00008 -0.00003 1.62252 A44 1.87958 -0.00018 0.00002 -0.00002 0.00001 1.87959 A45 2.07822 -0.00001 -0.00003 0.00011 0.00009 2.07831 A46 2.19427 0.00011 0.00006 -0.00003 0.00003 2.19430 A47 1.86713 0.00057 -0.00003 0.00000 -0.00006 1.86707 A48 1.69524 0.00011 -0.00020 0.00003 -0.00017 1.69507 A49 1.60733 -0.00048 0.00088 0.00017 0.00108 1.60840 A50 1.88288 -0.00017 -0.00007 0.00001 -0.00005 1.88283 A51 2.19918 0.00011 -0.00005 -0.00006 -0.00012 2.19906 A52 2.08474 -0.00002 -0.00027 -0.00006 -0.00033 2.08441 A53 1.86322 0.00016 0.00004 -0.00005 -0.00002 1.86320 A54 2.28998 -0.00007 -0.00005 0.00008 0.00003 2.29001 A55 2.12970 -0.00009 0.00002 -0.00003 -0.00002 2.12969 A56 1.92590 0.00007 0.00005 0.00006 0.00012 1.92602 D1 2.75580 -0.00019 0.00053 -0.00021 0.00032 2.75613 D2 2.71918 -0.00030 0.00015 -0.00021 -0.00006 2.71912 D3 -1.46263 0.00001 0.00052 -0.00005 0.00048 -1.46214 D4 -1.49925 -0.00011 0.00013 -0.00005 0.00010 -1.49915 D5 0.74565 -0.00052 0.00048 0.00005 0.00053 0.74619 D6 0.70902 -0.00063 0.00010 0.00006 0.00016 0.70918 D7 2.05146 -0.00008 0.00012 -0.00018 -0.00005 2.05141 D8 0.00907 -0.00008 0.00013 -0.00014 -0.00001 0.00906 D9 -2.03545 -0.00006 0.00016 -0.00014 0.00001 -2.03544 D10 0.00976 0.00009 0.00018 -0.00029 -0.00012 0.00963 D11 -2.03263 0.00009 0.00018 -0.00025 -0.00009 -2.03271 D12 2.20604 0.00010 0.00021 -0.00026 -0.00006 2.20598 D13 -2.18853 0.00016 0.00026 -0.00034 -0.00007 -2.18860 D14 2.05227 0.00016 0.00027 -0.00030 -0.00003 2.05224 D15 0.00775 0.00018 0.00030 -0.00030 -0.00001 0.00775 D16 -1.21921 0.00005 0.00004 0.00031 0.00035 -1.21886 D17 1.45801 -0.00018 -0.00020 0.00015 -0.00005 1.45796 D18 -3.04676 -0.00070 -0.00004 0.00013 0.00009 -3.04667 D19 0.79446 0.00004 -0.00002 0.00011 0.00009 0.79455 D20 -2.81151 -0.00019 -0.00027 -0.00005 -0.00031 -2.81182 D21 -1.03309 -0.00071 -0.00010 -0.00007 -0.00017 -1.03326 D22 2.99473 -0.00023 -0.00002 0.00035 0.00032 2.99505 D23 -0.61123 -0.00046 -0.00027 0.00018 -0.00008 -0.61131 D24 1.16719 -0.00098 -0.00010 0.00016 0.00006 1.16725 D25 1.78471 -0.00007 -0.00083 -0.00003 -0.00079 1.78392 D26 -2.36067 -0.00011 -0.00067 0.00003 -0.00068 -2.36135 D27 -0.61165 -0.00036 -0.00009 -0.00006 -0.00015 -0.61180 D28 1.23492 -0.00015 -0.00046 0.00000 -0.00048 1.23444 D29 -1.44335 -0.00031 -0.00074 -0.00004 -0.00075 -1.44410 D30 0.59727 0.00020 -0.00022 0.00029 0.00007 0.59735 D31 -2.98496 -0.00002 -0.00029 0.00023 -0.00005 -2.98501 D32 -1.16054 0.00031 -0.00021 0.00021 0.00001 -1.16054 D33 2.79782 0.00011 -0.00025 0.00048 0.00023 2.79805 D34 -0.78441 -0.00010 -0.00031 0.00042 0.00011 -0.78430 D35 1.04001 0.00022 -0.00024 0.00040 0.00016 1.04017 D36 -1.47253 0.00009 -0.00009 0.00016 0.00007 -1.47246 D37 1.22842 -0.00012 -0.00015 0.00010 -0.00006 1.22837 D38 3.05284 0.00020 -0.00008 0.00007 0.00000 3.05284 D39 -2.73360 0.00031 0.00018 0.00006 0.00023 -2.73337 D40 0.64859 0.00041 0.00008 0.00003 0.00011 0.64870 D41 -0.07490 0.00004 -0.00005 -0.00011 -0.00017 -0.07507 D42 -2.97590 0.00015 -0.00015 -0.00014 -0.00029 -2.97619 D43 1.72655 -0.00006 0.00014 0.00008 0.00024 1.72679 D44 -1.17445 0.00004 0.00005 0.00005 0.00012 -1.17433 D45 0.41216 -0.00006 0.00007 0.00008 0.00015 0.41232 D46 0.85190 0.00007 -0.00050 0.00004 -0.00047 0.85143 D47 -1.08779 0.00011 -0.00053 0.00015 -0.00038 -1.08818 D48 2.94222 0.00007 -0.00055 0.00014 -0.00041 2.94181 D49 -1.65181 -0.00013 0.00007 0.00007 0.00015 -1.65167 D50 -1.21208 -0.00001 -0.00050 0.00003 -0.00047 -1.21255 D51 3.13141 0.00003 -0.00053 0.00014 -0.00039 3.13103 D52 0.87824 -0.00001 -0.00054 0.00013 -0.00042 0.87782 D53 2.51551 0.00008 0.00011 0.00004 0.00016 2.51567 D54 2.95524 0.00020 -0.00046 0.00001 -0.00046 2.95478 D55 1.01555 0.00024 -0.00049 0.00011 -0.00038 1.01517 D56 -1.23762 0.00020 -0.00050 0.00011 -0.00041 -1.23803 D57 2.89945 -0.00002 0.00014 -0.00004 0.00009 2.89954 D58 -0.00631 0.00013 0.00004 -0.00006 -0.00002 -0.00633 D59 -0.00220 0.00008 0.00006 -0.00005 0.00000 -0.00220 D60 -2.90796 0.00022 -0.00004 -0.00007 -0.00011 -2.90807 D61 -0.63682 -0.00039 0.00004 -0.00009 -0.00005 -0.63687 D62 2.96259 -0.00018 0.00009 -0.00004 0.00005 2.96264 D63 1.16135 0.00021 0.00008 -0.00002 0.00004 1.16139 D64 2.74126 -0.00025 -0.00007 -0.00014 -0.00020 2.74106 D65 0.05749 -0.00005 -0.00001 -0.00009 -0.00010 0.05739 D66 -1.74376 0.00035 -0.00003 -0.00006 -0.00010 -1.74386 D67 1.10600 -0.00019 -0.00046 0.00011 -0.00035 1.10566 D68 -0.83492 -0.00018 -0.00030 0.00008 -0.00021 -0.83513 D69 -2.92972 -0.00010 -0.00015 0.00011 -0.00004 -2.92975 D70 -0.99741 -0.00031 -0.00051 0.00018 -0.00032 -0.99773 D71 -2.93834 -0.00031 -0.00034 0.00015 -0.00018 -2.93852 D72 1.25005 -0.00022 -0.00019 0.00018 -0.00001 1.25004 D73 -3.11348 -0.00007 -0.00045 0.00018 -0.00027 -3.11374 D74 1.22878 -0.00007 -0.00028 0.00015 -0.00013 1.22865 D75 -0.86602 0.00002 -0.00013 0.00018 0.00004 -0.86597 D76 -1.85452 -0.00003 -0.00033 -0.00001 -0.00031 -1.85484 D77 0.08665 0.00012 -0.00028 -0.00009 -0.00038 0.08627 D78 2.73025 0.00002 -0.00018 0.00002 -0.00016 2.73009 D79 1.25946 -0.00013 -0.00061 0.00021 -0.00038 1.25908 D80 -3.08255 0.00001 -0.00056 0.00012 -0.00045 -3.08300 D81 -0.43895 -0.00009 -0.00045 0.00023 -0.00022 -0.43918 D82 -1.75614 0.00011 -0.00030 -0.00018 -0.00044 -1.75658 D83 -0.13319 -0.00014 0.00017 0.00002 0.00020 -0.13300 D84 3.03303 -0.00004 0.00041 -0.00016 0.00026 3.03328 D85 -0.83714 -0.00037 0.00041 -0.00017 0.00026 -0.83688 D86 0.97075 -0.00009 0.00015 -0.00013 0.00002 0.97077 D87 -2.68036 -0.00027 -0.00072 -0.00036 -0.00107 -2.68144 D88 -0.00990 -0.00001 0.00056 -0.00019 0.00037 -0.00953 D89 1.79799 0.00027 0.00030 -0.00015 0.00013 1.79812 D90 -1.85312 0.00009 -0.00057 -0.00038 -0.00096 -1.85409 D91 -1.81848 -0.00035 0.00053 0.00008 0.00064 -1.81784 D92 -0.01059 -0.00007 0.00027 0.00012 0.00040 -0.01019 D93 2.62149 -0.00025 -0.00060 -0.00011 -0.00069 2.62079 D94 1.86322 -0.00019 0.00045 -0.00009 0.00038 1.86359 D95 -2.61208 0.00010 0.00019 -0.00005 0.00013 -2.61194 D96 0.02000 -0.00008 -0.00068 -0.00028 -0.00096 0.01904 D97 1.85892 0.00061 -0.00030 -0.00008 -0.00042 1.85849 D98 -1.25688 0.00045 -0.00030 0.00009 -0.00023 -1.25711 D99 -0.06901 -0.00001 -0.00017 -0.00010 -0.00028 -0.06929 D100 3.09837 -0.00017 -0.00017 0.00008 -0.00008 3.09829 D101 -2.74034 0.00011 0.00057 0.00012 0.00067 -2.73968 D102 0.42705 -0.00005 0.00057 0.00029 0.00086 0.42791 D103 0.12684 0.00010 0.00000 0.00004 0.00005 0.12688 D104 -3.03764 0.00024 0.00000 -0.00011 -0.00013 -3.03777 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.455076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908387 -1.319853 0.108080 2 1 0 -2.902705 -1.743054 0.200085 3 1 0 -1.357392 -1.644627 0.977115 4 6 0 -2.031875 0.233035 0.054245 5 1 0 -1.536114 0.702129 0.890131 6 1 0 -3.080464 0.499900 0.131626 7 6 0 -1.320497 -1.899366 -1.168880 8 1 0 -1.080569 -2.945858 -1.140056 9 6 0 -1.629292 -1.299670 -2.376119 10 1 0 -1.561693 -1.861664 -3.287705 11 6 0 -1.740298 0.080457 -2.425385 12 1 0 -1.756026 0.580034 -3.374873 13 6 0 -1.546058 0.805726 -1.265984 14 1 0 -1.463929 1.875404 -1.312719 15 6 0 0.991554 -1.482392 0.356559 16 6 0 0.724821 -1.086175 -1.047291 17 6 0 0.633926 0.296549 -1.084764 18 6 0 0.826455 0.801980 0.292674 19 8 0 0.935525 -0.317534 1.120770 20 1 0 1.078085 -1.707521 -1.836318 21 1 0 0.888924 0.918013 -1.910194 22 8 0 1.194211 -2.551438 0.841895 23 8 0 0.867525 1.912453 0.722808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084543 0.000000 3 H 1.079025 1.732471 0.000000 4 C 1.558721 2.164381 2.198234 0.000000 5 H 2.199683 2.884902 2.355159 1.079135 0.000000 6 H 2.164676 2.251029 2.877990 1.084778 1.732409 7 C 1.520551 2.098066 2.161376 2.559146 3.324725 8 H 2.210660 2.561815 2.500449 3.526571 4.199642 9 C 2.499910 2.907748 3.381879 2.901366 3.832006 10 H 3.456170 3.738591 4.275223 3.972086 4.901836 11 C 2.899581 3.401393 3.833998 2.501371 3.379469 12 H 3.970359 4.414968 4.903859 3.457651 4.272415 13 C 2.556838 3.238230 3.327359 1.518880 2.158625 14 H 3.525037 4.177546 4.200632 2.211001 2.496864 15 C 2.915102 3.906109 2.434946 3.489299 3.383185 16 C 2.885008 3.891835 2.957313 3.248548 3.473249 17 C 3.240214 4.280021 3.461915 2.899633 2.962057 18 C 3.466354 4.515795 3.350154 2.924140 2.438987 19 O 3.180883 4.196639 2.653164 3.200947 2.683637 20 H 3.584688 4.471565 3.721682 4.124541 4.480399 21 H 4.111742 5.090286 4.466499 3.585984 3.710692 22 O 3.417806 4.224941 2.711322 4.333741 4.247670 23 O 4.304809 5.277367 4.203302 3.416714 2.696361 6 7 8 9 10 6 H 0.000000 7 C 3.247349 0.000000 8 H 4.182105 1.074031 0.000000 9 C 3.410738 1.382902 2.130466 0.000000 10 H 4.424418 2.132843 2.453437 1.073031 0.000000 11 C 2.917238 2.382171 3.353491 1.385460 2.132447 12 H 3.749146 3.347166 4.228778 2.132336 2.450969 13 C 2.097914 2.716216 3.782449 2.381599 3.347023 14 H 2.567358 3.780231 4.839560 3.352500 4.227978 15 C 4.534469 2.801145 2.945384 3.790746 4.465824 16 C 4.287851 2.204402 2.593542 2.711681 3.293780 17 C 3.913777 2.940899 3.668209 3.055760 3.785707 18 C 3.921887 3.747374 4.442493 4.191668 5.061360 19 O 4.216013 3.582503 4.010494 4.446472 5.296705 20 H 5.102847 2.497094 2.584192 2.790631 3.016408 21 H 4.483289 3.656325 4.404715 3.387715 3.953437 22 O 5.299810 3.285144 3.042749 4.460348 5.012424 23 O 4.234550 4.784965 5.555944 5.114213 6.019076 11 12 13 14 15 11 C 0.000000 12 H 1.073011 0.000000 13 C 1.381286 2.131299 0.000000 14 H 2.129844 2.452709 1.073844 0.000000 15 C 4.200563 5.072118 3.782539 4.482262 0.000000 16 C 3.055648 3.787941 2.963782 3.692157 1.482878 17 C 2.735123 3.322173 2.245981 2.635477 2.317313 18 C 3.807448 4.491032 2.838705 2.995894 2.291221 19 O 4.460229 5.316097 3.621679 4.060569 1.394293 20 H 3.389270 3.953763 3.678018 4.424177 2.206101 21 H 2.807085 3.042248 2.521260 2.609499 3.303127 22 O 5.119896 6.024213 4.819001 5.595087 1.191419 23 O 4.479739 5.044735 3.317457 3.095225 3.416795 16 17 18 19 20 16 C 0.000000 17 C 1.386215 0.000000 18 C 2.317534 1.479819 0.000000 19 O 2.309912 2.309208 1.396764 0.000000 20 H 1.064627 2.185957 3.300534 3.270590 0.000000 21 H 2.188219 1.064226 2.206807 3.273453 2.633376 22 O 2.436461 3.483814 3.417938 2.266058 2.810428 23 O 3.485023 2.435781 1.191575 2.266239 4.438206 21 22 23 21 H 0.000000 22 O 4.438951 0.000000 23 O 2.814617 4.477413 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 0.928178 0.770342 1.446809 2 1 0 1.661226 1.126131 2.162552 3 1 0 -0.027515 1.147629 1.776355 4 6 0 0.957681 -0.788073 1.437712 5 1 0 0.014582 -1.207041 1.753247 6 1 0 1.697458 -1.124597 2.156201 7 6 0 1.325912 1.365631 0.105349 8 1 0 1.190297 2.426432 0.006088 9 6 0 2.292946 0.724589 -0.647198 10 1 0 2.857071 1.273393 -1.376562 11 6 0 2.321036 -0.660561 -0.655578 12 1 0 2.905190 -1.177051 -1.392705 13 6 0 1.387453 -1.349862 0.093581 14 1 0 1.285381 -2.412085 -0.026435 15 6 0 -1.448930 1.135292 -0.200609 16 6 0 -0.376072 0.696558 -1.125497 17 6 0 -0.371113 -0.689595 -1.137647 18 6 0 -1.428000 -1.155802 -0.212711 19 8 0 -1.966879 -0.016728 0.389841 20 1 0 -0.105734 1.326309 -1.940212 21 1 0 -0.081849 -1.306918 -1.954847 22 8 0 -1.844909 2.224256 0.076584 23 8 0 -1.804542 -2.252943 0.059956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054680 0.9002482 0.6858296 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3564494611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604132319 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0020 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 -0.000008263 0.000015764 0.000003406 2 1 -0.000003025 0.000003648 0.000006197 3 1 0.000001803 0.000001345 -0.000009025 4 6 0.000001293 -0.000009822 -0.000003138 5 1 0.000002065 -0.000001227 0.000007710 6 1 -0.000007152 -0.000005947 0.000000612 7 6 0.007630794 0.003028095 0.000476411 8 1 -0.000013249 -0.000002140 -0.000001931 9 6 -0.000006411 0.000033545 -0.000027483 10 1 -0.000000218 -0.000002163 0.000001894 11 6 -0.000002621 -0.000037253 -0.000019876 12 1 -0.000003387 0.000001805 0.000001480 13 6 0.009226007 -0.002157236 0.000791409 14 1 0.000009275 -0.000002661 -0.000003061 15 6 -0.000000271 0.000032436 0.000017788 16 6 -0.007612538 -0.003057088 -0.000463585 17 6 -0.009221659 0.002194580 -0.000752613 18 6 -0.000015837 0.000012243 -0.000037571 19 8 0.000004331 -0.000044205 -0.000010646 20 1 0.000007134 0.000007583 0.000000559 21 1 0.000005690 -0.000000100 -0.000000106 22 8 0.000003582 -0.000006162 0.000013790 23 8 0.000002658 -0.000005039 0.000007779 ------------------------------------------------------------------- Cartesian Forces: Max 0.009226007 RMS 0.002139918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008687468 RMS 0.000855329 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 DE= -2.12D-07 DEPred=-1.46D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.33D-03 DXMaxT set to 2.35D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00084 0.00435 0.01432 0.01572 0.01662 Eigenvalues --- 0.01754 0.02058 0.02401 0.02535 0.02752 Eigenvalues --- 0.03251 0.03316 0.03573 0.03770 0.03832 Eigenvalues --- 0.04175 0.04222 0.04762 0.05085 0.05133 Eigenvalues --- 0.05730 0.06050 0.06519 0.07207 0.07492 Eigenvalues --- 0.08018 0.08761 0.09235 0.09812 0.10391 Eigenvalues --- 0.11067 0.12669 0.15180 0.15423 0.15635 Eigenvalues --- 0.18103 0.21784 0.23724 0.25148 0.25807 Eigenvalues --- 0.27779 0.29546 0.30574 0.32761 0.33445 Eigenvalues --- 0.33868 0.34462 0.35050 0.35087 0.35110 Eigenvalues --- 0.35198 0.35612 0.37148 0.38002 0.40291 Eigenvalues --- 0.45562 0.48614 0.51270 0.52588 1.06490 Eigenvalues --- 1.095841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.33583759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15942 -0.13141 -0.06295 0.02508 0.00985 Iteration 1 RMS(Cart)= 0.00027435 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04949 0.00000 0.00002 -0.00001 0.00001 2.04950 R2 2.03906 -0.00056 0.00002 -0.00006 -0.00003 2.03903 R3 2.94556 -0.00011 0.00003 -0.00008 -0.00006 2.94550 R4 2.87343 0.00048 -0.00002 0.00004 0.00002 2.87345 R5 4.60138 -0.00080 -0.00005 -0.00029 -0.00034 4.60104 R6 5.58851 -0.00103 -0.00032 -0.00022 -0.00053 5.58798 R7 2.03927 0.00001 0.00001 0.00002 0.00003 2.03930 R8 2.04993 0.00001 0.00000 0.00001 0.00002 2.04995 R9 2.87027 0.00010 -0.00002 0.00002 -0.00001 2.87026 R10 2.02962 0.00000 0.00001 0.00000 0.00000 2.02963 R11 2.61331 -0.00025 0.00006 0.00003 0.00009 2.61340 R12 4.16572 -0.00661 0.00000 0.00000 0.00000 4.16572 R13 2.02774 0.00000 0.00000 0.00000 0.00000 2.02774 R14 2.61814 -0.00064 -0.00004 -0.00007 -0.00010 2.61804 R15 2.02770 0.00000 0.00000 0.00000 0.00000 2.02770 R16 2.61025 -0.00029 0.00005 0.00003 0.00008 2.61034 R17 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 R18 4.24429 -0.00869 0.00000 0.00000 0.00000 4.24429 R19 2.80223 0.00017 0.00000 0.00004 0.00004 2.80227 R20 2.63483 -0.00010 -0.00007 -0.00006 -0.00013 2.63470 R21 2.25146 0.00001 0.00001 0.00000 0.00001 2.25147 R22 2.61957 0.00080 0.00005 0.00004 0.00009 2.61965 R23 2.01185 0.00000 0.00001 0.00000 0.00001 2.01186 R24 2.79645 0.00003 -0.00004 -0.00002 -0.00006 2.79640 R25 2.01110 0.00000 0.00001 0.00001 0.00002 2.01112 R26 2.63950 -0.00006 0.00001 0.00003 0.00004 2.63954 R27 2.25175 0.00000 0.00000 0.00000 0.00000 2.25175 A1 1.85708 -0.00027 -0.00005 0.00003 -0.00001 1.85706 A2 1.89552 0.00033 0.00000 -0.00003 -0.00003 1.89550 A3 1.85146 0.00029 0.00002 0.00007 0.00009 1.85154 A4 1.94780 -0.00007 0.00002 -0.00002 -0.00001 1.94779 A5 1.94360 0.00030 -0.00001 -0.00004 -0.00005 1.94355 A6 1.96202 -0.00054 0.00001 0.00000 0.00001 1.96203 A7 1.84138 -0.00123 0.00018 0.00013 0.00032 1.84170 A8 1.31954 -0.00137 0.00013 0.00011 0.00024 1.31978 A9 1.94972 -0.00013 0.00003 -0.00004 -0.00001 1.94971 A10 1.89569 0.00011 -0.00001 -0.00003 -0.00004 1.89565 A11 1.96094 0.00003 -0.00001 -0.00002 -0.00003 1.96091 A12 1.85656 0.00001 0.00001 0.00003 0.00003 1.85659 A13 1.94168 0.00008 -0.00004 0.00006 0.00002 1.94170 A14 1.85295 -0.00008 0.00002 0.00000 0.00002 1.85297 A15 2.02103 -0.00021 -0.00002 -0.00002 -0.00004 2.02099 A16 2.07318 0.00020 0.00003 0.00002 0.00004 2.07323 A17 1.74347 0.00070 -0.00001 -0.00001 -0.00001 1.74345 A18 2.08960 -0.00008 -0.00005 -0.00003 -0.00008 2.08952 A19 1.72206 0.00037 0.00013 0.00003 0.00016 1.72222 A20 1.66630 -0.00086 -0.00003 0.00004 0.00001 1.66631 A21 2.09490 0.00006 -0.00004 0.00001 -0.00003 2.09487 A22 2.07249 -0.00006 0.00001 -0.00003 -0.00002 2.07248 A23 2.09044 -0.00002 0.00003 0.00003 0.00006 2.09049 A24 2.09028 0.00004 0.00003 0.00001 0.00004 2.09032 A25 2.07365 -0.00010 -0.00001 -0.00001 -0.00002 2.07364 A26 2.09478 0.00002 0.00000 0.00000 -0.00001 2.09478 A27 2.07902 0.00009 -0.00004 0.00000 -0.00004 2.07899 A28 2.02403 -0.00007 0.00004 0.00001 0.00004 2.02407 A29 1.72626 0.00076 -0.00002 0.00006 0.00005 1.72631 A30 2.09123 -0.00010 -0.00002 -0.00002 -0.00003 2.09120 A31 1.65608 -0.00051 0.00007 0.00001 0.00009 1.65616 A32 1.72653 -0.00006 -0.00002 -0.00005 -0.00007 1.72645 A33 1.44770 -0.00018 -0.00052 0.00003 -0.00049 1.44721 A34 1.57128 0.00023 0.00051 -0.00007 0.00045 1.57173 A35 1.86339 0.00012 -0.00004 0.00003 0.00000 1.86338 A36 2.28630 -0.00009 0.00001 0.00003 0.00003 2.28633 A37 2.13317 -0.00004 0.00003 -0.00006 -0.00003 2.13314 A38 0.81594 0.00040 0.00005 0.00002 0.00007 0.81601 A39 1.73220 -0.00020 -0.00033 0.00001 -0.00032 1.73188 A40 2.25332 0.00017 0.00035 0.00004 0.00038 2.25371 A41 1.69164 0.00035 -0.00003 0.00001 -0.00002 1.69162 A42 1.88140 0.00005 -0.00006 -0.00002 -0.00008 1.88132 A43 1.62252 -0.00021 0.00013 0.00006 0.00019 1.62270 A44 1.87959 -0.00018 0.00002 -0.00003 -0.00001 1.87958 A45 2.07831 -0.00001 -0.00002 0.00002 -0.00001 2.07830 A46 2.19430 0.00011 -0.00002 -0.00002 -0.00004 2.19426 A47 1.86707 0.00058 0.00005 -0.00002 0.00003 1.86710 A48 1.69507 0.00010 0.00012 -0.00005 0.00007 1.69514 A49 1.60840 -0.00050 0.00000 0.00007 0.00007 1.60848 A50 1.88283 -0.00017 -0.00002 -0.00001 -0.00003 1.88280 A51 2.19906 0.00011 0.00000 -0.00002 -0.00002 2.19904 A52 2.08441 -0.00001 -0.00006 0.00003 -0.00004 2.08438 A53 1.86320 0.00017 -0.00001 0.00002 0.00001 1.86321 A54 2.29001 -0.00008 0.00003 0.00003 0.00005 2.29006 A55 2.12969 -0.00009 -0.00002 -0.00005 -0.00006 2.12963 A56 1.92602 0.00004 0.00005 -0.00002 0.00003 1.92606 D1 2.75613 -0.00018 -0.00040 0.00005 -0.00035 2.75577 D2 2.71912 -0.00030 -0.00011 0.00002 -0.00008 2.71904 D3 -1.46214 0.00001 -0.00042 0.00002 -0.00040 -1.46254 D4 -1.49915 -0.00011 -0.00012 0.00000 -0.00013 -1.49928 D5 0.74619 -0.00052 -0.00040 -0.00003 -0.00042 0.74577 D6 0.70918 -0.00064 -0.00010 -0.00005 -0.00015 0.70903 D7 2.05141 -0.00008 -0.00040 -0.00016 -0.00056 2.05085 D8 0.00906 -0.00008 -0.00042 -0.00015 -0.00057 0.00849 D9 -2.03544 -0.00007 -0.00043 -0.00012 -0.00056 -2.03599 D10 0.00963 0.00009 -0.00035 -0.00017 -0.00052 0.00912 D11 -2.03271 0.00009 -0.00037 -0.00016 -0.00053 -2.03325 D12 2.20598 0.00010 -0.00039 -0.00013 -0.00052 2.20546 D13 -2.18860 0.00016 -0.00037 -0.00009 -0.00046 -2.18906 D14 2.05224 0.00016 -0.00039 -0.00009 -0.00047 2.05176 D15 0.00775 0.00018 -0.00040 -0.00006 -0.00046 0.00729 D16 -1.21886 0.00004 0.00042 0.00009 0.00051 -1.21835 D17 1.45796 -0.00018 0.00031 0.00002 0.00033 1.45829 D18 -3.04667 -0.00071 0.00028 0.00007 0.00035 -3.04632 D19 0.79455 0.00003 0.00037 0.00015 0.00052 0.79507 D20 -2.81182 -0.00019 0.00027 0.00007 0.00034 -2.81148 D21 -1.03326 -0.00071 0.00023 0.00012 0.00036 -1.03290 D22 2.99505 -0.00024 0.00040 0.00009 0.00048 2.99554 D23 -0.61131 -0.00046 0.00029 0.00001 0.00030 -0.61101 D24 1.16725 -0.00098 0.00026 0.00006 0.00032 1.16757 D25 1.78392 -0.00005 0.00053 -0.00002 0.00051 1.78443 D26 -2.36135 -0.00010 0.00052 -0.00007 0.00045 -2.36090 D27 -0.61180 -0.00036 0.00012 0.00004 0.00015 -0.61165 D28 1.23444 -0.00015 0.00034 0.00000 0.00033 1.23477 D29 -1.44410 -0.00031 0.00041 -0.00006 0.00035 -1.44375 D30 0.59735 0.00019 0.00031 0.00009 0.00039 0.59774 D31 -2.98501 -0.00002 0.00026 0.00006 0.00032 -2.98469 D32 -1.16054 0.00031 0.00024 0.00004 0.00027 -1.16026 D33 2.79805 0.00010 0.00031 0.00007 0.00038 2.79843 D34 -0.78430 -0.00011 0.00027 0.00004 0.00031 -0.78400 D35 1.04017 0.00021 0.00024 0.00002 0.00026 1.04043 D36 -1.47246 0.00009 0.00031 0.00013 0.00044 -1.47202 D37 1.22837 -0.00012 0.00027 0.00010 0.00037 1.22874 D38 3.05284 0.00021 0.00025 0.00008 0.00032 3.05316 D39 -2.73337 0.00030 0.00001 0.00005 0.00005 -2.73332 D40 0.64870 0.00041 -0.00001 0.00001 0.00000 0.64870 D41 -0.07507 0.00005 -0.00009 -0.00003 -0.00013 -0.07520 D42 -2.97619 0.00015 -0.00011 -0.00007 -0.00018 -2.97637 D43 1.72679 -0.00006 0.00003 0.00003 0.00005 1.72684 D44 -1.17433 0.00004 0.00001 -0.00001 0.00000 -1.17433 D45 0.41232 -0.00007 -0.00005 -0.00003 -0.00008 0.41224 D46 0.85143 0.00007 0.00034 -0.00010 0.00023 0.85166 D47 -1.08818 0.00011 0.00034 -0.00007 0.00027 -1.08790 D48 2.94181 0.00007 0.00033 -0.00007 0.00026 2.94206 D49 -1.65167 -0.00014 -0.00006 -0.00001 -0.00008 -1.65174 D50 -1.21255 -0.00001 0.00032 -0.00009 0.00024 -1.21232 D51 3.13103 0.00003 0.00033 -0.00006 0.00027 3.13130 D52 0.87782 -0.00001 0.00032 -0.00006 0.00026 0.87808 D53 2.51567 0.00007 -0.00003 0.00000 -0.00003 2.51563 D54 2.95478 0.00020 0.00036 -0.00008 0.00028 2.95506 D55 1.01517 0.00025 0.00036 -0.00005 0.00032 1.01549 D56 -1.23803 0.00020 0.00035 -0.00005 0.00030 -1.23773 D57 2.89954 -0.00002 -0.00006 0.00003 -0.00003 2.89951 D58 -0.00633 0.00013 -0.00012 0.00001 -0.00011 -0.00644 D59 -0.00220 0.00008 -0.00007 0.00000 -0.00007 -0.00227 D60 -2.90807 0.00022 -0.00013 -0.00002 -0.00015 -2.90822 D61 -0.63687 -0.00039 -0.00003 -0.00007 -0.00009 -0.63697 D62 2.96264 -0.00019 0.00000 -0.00004 -0.00004 2.96260 D63 1.16139 0.00021 -0.00001 0.00001 0.00000 1.16139 D64 2.74106 -0.00025 -0.00009 -0.00009 -0.00018 2.74088 D65 0.05739 -0.00004 -0.00006 -0.00007 -0.00013 0.05726 D66 -1.74386 0.00036 -0.00008 -0.00001 -0.00009 -1.74395 D67 1.10566 -0.00018 0.00035 -0.00006 0.00029 1.10595 D68 -0.83513 -0.00019 0.00032 -0.00002 0.00029 -0.83484 D69 -2.92975 -0.00010 0.00037 -0.00006 0.00031 -2.92944 D70 -0.99773 -0.00031 0.00038 -0.00007 0.00030 -0.99743 D71 -2.93852 -0.00031 0.00034 -0.00004 0.00030 -2.93822 D72 1.25004 -0.00023 0.00039 -0.00007 0.00032 1.25036 D73 -3.11374 -0.00007 0.00038 -0.00005 0.00033 -3.11341 D74 1.22865 -0.00007 0.00035 -0.00002 0.00033 1.22898 D75 -0.86597 0.00001 0.00040 -0.00005 0.00035 -0.86562 D76 -1.85484 -0.00002 0.00025 0.00001 0.00026 -1.85458 D77 0.08627 0.00013 0.00017 -0.00001 0.00016 0.08643 D78 2.73009 0.00002 0.00012 -0.00006 0.00005 2.73014 D79 1.25908 -0.00013 0.00025 -0.00003 0.00022 1.25930 D80 -3.08300 0.00001 0.00018 -0.00006 0.00012 -3.08288 D81 -0.43918 -0.00010 0.00012 -0.00011 0.00002 -0.43916 D82 -1.75658 0.00012 0.00023 0.00000 0.00022 -1.75636 D83 -0.13300 -0.00014 -0.00005 0.00001 -0.00004 -0.13303 D84 3.03328 -0.00004 -0.00005 0.00005 0.00000 3.03328 D85 -0.83688 -0.00037 -0.00038 0.00005 -0.00034 -0.83722 D86 0.97077 -0.00008 -0.00023 -0.00002 -0.00026 0.97051 D87 -2.68144 -0.00025 -0.00042 -0.00003 -0.00045 -2.68188 D88 -0.00953 -0.00001 -0.00042 0.00007 -0.00035 -0.00988 D89 1.79812 0.00027 -0.00028 0.00000 -0.00027 1.79785 D90 -1.85409 0.00011 -0.00046 0.00000 -0.00046 -1.85455 D91 -1.81784 -0.00036 -0.00037 0.00008 -0.00029 -1.81813 D92 -0.01019 -0.00007 -0.00023 0.00001 -0.00022 -0.01041 D93 2.62079 -0.00024 -0.00041 0.00001 -0.00040 2.62039 D94 1.86359 -0.00019 -0.00031 0.00012 -0.00019 1.86340 D95 -2.61194 0.00010 -0.00017 0.00005 -0.00011 -2.61206 D96 0.01904 -0.00007 -0.00035 0.00005 -0.00030 0.01874 D97 1.85849 0.00062 0.00029 -0.00005 0.00025 1.85874 D98 -1.25711 0.00045 0.00034 -0.00013 0.00022 -1.25689 D99 -0.06929 0.00000 0.00020 0.00000 0.00020 -0.06909 D100 3.09829 -0.00017 0.00025 -0.00008 0.00017 3.09846 D101 -2.73968 0.00010 0.00035 0.00001 0.00037 -2.73931 D102 0.42791 -0.00007 0.00040 -0.00007 0.00034 0.42825 D103 0.12688 0.00010 -0.00009 0.00000 -0.00009 0.12679 D104 -3.03777 0.00025 -0.00013 0.00007 -0.00006 -3.03783 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.003405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0845 -DE/DX = 0.0 ! ! R2 R(1,3) 1.079 -DE/DX = -0.0006 ! ! R3 R(1,4) 1.5587 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5206 -DE/DX = 0.0005 ! ! R5 R(3,15) 2.4349 -DE/DX = -0.0008 ! ! R6 R(3,16) 2.9573 -DE/DX = -0.001 ! ! R7 R(4,5) 1.0791 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5189 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.074 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3829 -DE/DX = -0.0002 ! ! R12 R(7,16) 2.2044 -DE/DX = -0.0066 ! ! R13 R(9,10) 1.073 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3855 -DE/DX = -0.0006 ! ! R15 R(11,12) 1.073 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3813 -DE/DX = -0.0003 ! ! R17 R(13,14) 1.0738 -DE/DX = 0.0 ! ! R18 R(13,17) 2.246 -DE/DX = -0.0087 ! ! R19 R(15,16) 1.4829 -DE/DX = 0.0002 ! ! R20 R(15,19) 1.3943 -DE/DX = -0.0001 ! ! R21 R(15,22) 1.1914 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3862 -DE/DX = 0.0008 ! ! R23 R(16,20) 1.0646 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4798 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0642 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3968 -DE/DX = -0.0001 ! ! R27 R(18,23) 1.1916 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4028 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 108.6054 -DE/DX = 0.0003 ! ! A3 A(2,1,7) 106.0807 -DE/DX = 0.0003 ! ! A4 A(3,1,4) 111.6006 -DE/DX = -0.0001 ! ! A5 A(3,1,7) 111.3599 -DE/DX = 0.0003 ! ! A6 A(4,1,7) 112.4154 -DE/DX = -0.0005 ! ! A7 A(1,3,15) 105.5034 -DE/DX = -0.0012 ! ! A8 A(1,3,16) 75.6039 -DE/DX = -0.0014 ! ! A9 A(1,4,5) 111.7106 -DE/DX = -0.0001 ! ! A10 A(1,4,6) 108.6149 -DE/DX = 0.0001 ! ! A11 A(1,4,13) 112.3534 -DE/DX = 0.0 ! ! A12 A(5,4,6) 106.3728 -DE/DX = 0.0 ! ! A13 A(5,4,13) 111.2501 -DE/DX = 0.0001 ! ! A14 A(6,4,13) 106.1664 -DE/DX = -0.0001 ! ! A15 A(1,7,8) 115.7967 -DE/DX = -0.0002 ! ! A16 A(1,7,9) 118.7847 -DE/DX = 0.0002 ! ! A17 A(1,7,16) 99.8933 -DE/DX = 0.0007 ! ! A18 A(8,7,9) 119.7253 -DE/DX = -0.0001 ! ! A19 A(8,7,16) 98.6667 -DE/DX = 0.0004 ! ! A20 A(9,7,16) 95.472 -DE/DX = -0.0009 ! ! A21 A(7,9,10) 120.0292 -DE/DX = 0.0001 ! ! A22 A(7,9,11) 118.7452 -DE/DX = -0.0001 ! ! A23 A(10,9,11) 119.7731 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.7642 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8117 -DE/DX = -0.0001 ! ! A26 A(12,11,13) 120.0222 -DE/DX = 0.0 ! ! A27 A(4,13,11) 119.1194 -DE/DX = 0.0001 ! ! A28 A(4,13,14) 115.9685 -DE/DX = -0.0001 ! ! A29 A(4,13,17) 98.9076 -DE/DX = 0.0008 ! ! A30 A(11,13,14) 119.8186 -DE/DX = -0.0001 ! ! A31 A(11,13,17) 94.8864 -DE/DX = -0.0005 ! ! A32 A(14,13,17) 98.9228 -DE/DX = -0.0001 ! ! A33 A(3,15,19) 82.947 -DE/DX = -0.0002 ! ! A34 A(3,15,22) 90.0279 -DE/DX = 0.0002 ! ! A35 A(16,15,19) 106.7642 -DE/DX = 0.0001 ! ! A36 A(16,15,22) 130.9952 -DE/DX = -0.0001 ! ! A37 A(19,15,22) 122.2218 -DE/DX = 0.0 ! ! A38 A(3,16,7) 46.7501 -DE/DX = 0.0004 ! ! A39 A(3,16,17) 99.2475 -DE/DX = -0.0002 ! ! A40 A(3,16,20) 129.1059 -DE/DX = 0.0002 ! ! A41 A(7,16,15) 96.9236 -DE/DX = 0.0004 ! ! A42 A(7,16,17) 107.7964 -DE/DX = 0.0001 ! ! A43 A(7,16,20) 92.9634 -DE/DX = -0.0002 ! ! A44 A(15,16,17) 107.6925 -DE/DX = -0.0002 ! ! A45 A(15,16,20) 119.0783 -DE/DX = 0.0 ! ! A46 A(17,16,20) 125.7239 -DE/DX = 0.0001 ! ! A47 A(13,17,16) 106.9753 -DE/DX = 0.0006 ! ! A48 A(13,17,18) 97.1203 -DE/DX = 0.0001 ! ! A49 A(13,17,21) 92.1548 -DE/DX = -0.0005 ! ! A50 A(16,17,18) 107.8783 -DE/DX = -0.0002 ! ! A51 A(16,17,21) 125.9971 -DE/DX = 0.0001 ! ! A52 A(18,17,21) 119.4281 -DE/DX = 0.0 ! ! A53 A(17,18,19) 106.7536 -DE/DX = 0.0002 ! ! A54 A(17,18,23) 131.2078 -DE/DX = -0.0001 ! ! A55 A(19,18,23) 122.0222 -DE/DX = -0.0001 ! ! A56 A(15,19,18) 110.353 -DE/DX = 0.0 ! ! D1 D(2,1,3,15) 157.9144 -DE/DX = -0.0002 ! ! D2 D(2,1,3,16) 155.794 -DE/DX = -0.0003 ! ! D3 D(4,1,3,15) -83.7746 -DE/DX = 0.0 ! ! D4 D(4,1,3,16) -85.895 -DE/DX = -0.0001 ! ! D5 D(7,1,3,15) 42.7534 -DE/DX = -0.0005 ! ! D6 D(7,1,3,16) 40.633 -DE/DX = -0.0006 ! ! D7 D(2,1,4,5) 117.5369 -DE/DX = -0.0001 ! ! D8 D(2,1,4,6) 0.5189 -DE/DX = -0.0001 ! ! D9 D(2,1,4,13) -116.6219 -DE/DX = -0.0001 ! ! D10 D(3,1,4,5) 0.552 -DE/DX = 0.0001 ! ! D11 D(3,1,4,6) -116.4659 -DE/DX = 0.0001 ! ! D12 D(3,1,4,13) 126.3933 -DE/DX = 0.0001 ! ! D13 D(7,1,4,5) -125.3974 -DE/DX = 0.0002 ! ! D14 D(7,1,4,6) 117.5846 -DE/DX = 0.0002 ! ! D15 D(7,1,4,13) 0.4438 -DE/DX = 0.0002 ! ! D16 D(2,1,7,8) -69.8357 -DE/DX = 0.0 ! ! D17 D(2,1,7,9) 83.535 -DE/DX = -0.0002 ! ! D18 D(2,1,7,16) -174.5613 -DE/DX = -0.0007 ! ! D19 D(3,1,7,8) 45.5241 -DE/DX = 0.0 ! ! D20 D(3,1,7,9) -161.1052 -DE/DX = -0.0002 ! ! D21 D(3,1,7,16) -59.2015 -DE/DX = -0.0007 ! ! D22 D(4,1,7,8) 171.6039 -DE/DX = -0.0002 ! ! D23 D(4,1,7,9) -35.0254 -DE/DX = -0.0005 ! ! D24 D(4,1,7,16) 66.8783 -DE/DX = -0.001 ! ! D25 D(1,3,15,19) 102.211 -DE/DX = 0.0 ! ! D26 D(1,3,15,22) -135.2955 -DE/DX = -0.0001 ! ! D27 D(1,3,16,7) -35.0538 -DE/DX = -0.0004 ! ! D28 D(1,3,16,17) 70.7282 -DE/DX = -0.0001 ! ! D29 D(1,3,16,20) -82.7409 -DE/DX = -0.0003 ! ! D30 D(1,4,13,11) 34.2256 -DE/DX = 0.0002 ! ! D31 D(1,4,13,14) -171.0284 -DE/DX = 0.0 ! ! D32 D(1,4,13,17) -66.4938 -DE/DX = 0.0003 ! ! D33 D(5,4,13,11) 160.3166 -DE/DX = 0.0001 ! ! D34 D(5,4,13,14) -44.9374 -DE/DX = -0.0001 ! ! D35 D(5,4,13,17) 59.5972 -DE/DX = 0.0002 ! ! D36 D(6,4,13,11) -84.3658 -DE/DX = 0.0001 ! ! D37 D(6,4,13,14) 70.3803 -DE/DX = -0.0001 ! ! D38 D(6,4,13,17) 174.9149 -DE/DX = 0.0002 ! ! D39 D(1,7,9,10) -156.6107 -DE/DX = 0.0003 ! ! D40 D(1,7,9,11) 37.1678 -DE/DX = 0.0004 ! ! D41 D(8,7,9,10) -4.3013 -DE/DX = 0.0 ! ! D42 D(8,7,9,11) -170.5228 -DE/DX = 0.0002 ! ! D43 D(16,7,9,10) 98.9375 -DE/DX = -0.0001 ! ! D44 D(16,7,9,11) -67.284 -DE/DX = 0.0 ! ! D45 D(1,7,16,3) 23.624 -DE/DX = -0.0001 ! ! D46 D(1,7,16,15) 48.7833 -DE/DX = 0.0001 ! ! D47 D(1,7,16,17) -62.3479 -DE/DX = 0.0001 ! ! D48 D(1,7,16,20) 168.553 -DE/DX = 0.0001 ! ! D49 D(8,7,16,3) -94.6335 -DE/DX = -0.0001 ! ! D50 D(8,7,16,15) -69.4742 -DE/DX = 0.0 ! ! D51 D(8,7,16,17) 179.3945 -DE/DX = 0.0 ! ! D52 D(8,7,16,20) 50.2955 -DE/DX = 0.0 ! ! D53 D(9,7,16,3) 144.137 -DE/DX = 0.0001 ! ! D54 D(9,7,16,15) 169.2963 -DE/DX = 0.0002 ! ! D55 D(9,7,16,17) 58.1651 -DE/DX = 0.0002 ! ! D56 D(9,7,16,20) -70.934 -DE/DX = 0.0002 ! ! D57 D(7,9,11,12) 166.1315 -DE/DX = 0.0 ! ! D58 D(7,9,11,13) -0.3628 -DE/DX = 0.0001 ! ! D59 D(10,9,11,12) -0.1261 -DE/DX = 0.0001 ! ! D60 D(10,9,11,13) -166.6204 -DE/DX = 0.0002 ! ! D61 D(9,11,13,4) -36.4902 -DE/DX = -0.0004 ! ! D62 D(9,11,13,14) 169.7469 -DE/DX = -0.0002 ! ! D63 D(9,11,13,17) 66.5427 -DE/DX = 0.0002 ! ! D64 D(12,11,13,4) 157.0512 -DE/DX = -0.0003 ! ! D65 D(12,11,13,14) 3.2883 -DE/DX = 0.0 ! ! D66 D(12,11,13,17) -99.9159 -DE/DX = 0.0004 ! ! D67 D(4,13,17,16) 63.3495 -DE/DX = -0.0002 ! ! D68 D(4,13,17,18) -47.8494 -DE/DX = -0.0002 ! ! D69 D(4,13,17,21) -167.8626 -DE/DX = -0.0001 ! ! D70 D(11,13,17,16) -57.1657 -DE/DX = -0.0003 ! ! D71 D(11,13,17,18) -168.3646 -DE/DX = -0.0003 ! ! D72 D(11,13,17,21) 71.6222 -DE/DX = -0.0002 ! ! D73 D(14,13,17,16) -178.4044 -DE/DX = -0.0001 ! ! D74 D(14,13,17,18) 70.3967 -DE/DX = -0.0001 ! ! D75 D(14,13,17,21) -49.6165 -DE/DX = 0.0 ! ! D76 D(19,15,16,7) -106.2743 -DE/DX = 0.0 ! ! D77 D(19,15,16,17) 4.9428 -DE/DX = 0.0001 ! ! D78 D(19,15,16,20) 156.4227 -DE/DX = 0.0 ! ! D79 D(22,15,16,7) 72.1401 -DE/DX = -0.0001 ! ! D80 D(22,15,16,17) -176.6429 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) -25.1629 -DE/DX = -0.0001 ! ! D82 D(3,15,19,18) -100.6446 -DE/DX = 0.0001 ! ! D83 D(16,15,19,18) -7.6202 -DE/DX = -0.0001 ! ! D84 D(22,15,19,18) 173.7944 -DE/DX = 0.0 ! ! D85 D(3,16,17,13) -47.9498 -DE/DX = -0.0004 ! ! D86 D(3,16,17,18) 55.6208 -DE/DX = -0.0001 ! ! D87 D(3,16,17,21) -153.6349 -DE/DX = -0.0002 ! ! D88 D(7,16,17,13) -0.5461 -DE/DX = 0.0 ! ! D89 D(7,16,17,18) 103.0245 -DE/DX = 0.0003 ! ! D90 D(7,16,17,21) -106.2312 -DE/DX = 0.0001 ! ! D91 D(15,16,17,13) -104.1546 -DE/DX = -0.0004 ! ! D92 D(15,16,17,18) -0.584 -DE/DX = -0.0001 ! ! D93 D(15,16,17,21) 150.1603 -DE/DX = -0.0002 ! ! D94 D(20,16,17,13) 106.776 -DE/DX = -0.0002 ! ! D95 D(20,16,17,18) -149.6534 -DE/DX = 0.0001 ! ! D96 D(20,16,17,21) 1.0908 -DE/DX = -0.0001 ! ! D97 D(13,17,18,19) 106.4838 -DE/DX = 0.0006 ! ! D98 D(13,17,18,23) -72.027 -DE/DX = 0.0005 ! ! D99 D(16,17,18,19) -3.97 -DE/DX = 0.0 ! ! D100 D(16,17,18,23) 177.5192 -DE/DX = -0.0002 ! ! D101 D(21,17,18,19) -156.9719 -DE/DX = 0.0001 ! ! D102 D(21,17,18,23) 24.5173 -DE/DX = -0.0001 ! ! D103 D(17,18,19,15) 7.2699 -DE/DX = 0.0001 ! ! D104 D(23,18,19,15) -174.0515 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908387 -1.319853 0.108080 2 1 0 -2.902705 -1.743054 0.200085 3 1 0 -1.357392 -1.644627 0.977115 4 6 0 -2.031875 0.233035 0.054245 5 1 0 -1.536114 0.702129 0.890131 6 1 0 -3.080464 0.499900 0.131626 7 6 0 -1.320497 -1.899366 -1.168880 8 1 0 -1.080569 -2.945858 -1.140056 9 6 0 -1.629292 -1.299670 -2.376119 10 1 0 -1.561693 -1.861664 -3.287705 11 6 0 -1.740298 0.080457 -2.425385 12 1 0 -1.756026 0.580034 -3.374873 13 6 0 -1.546058 0.805726 -1.265984 14 1 0 -1.463929 1.875404 -1.312719 15 6 0 0.991554 -1.482392 0.356559 16 6 0 0.724821 -1.086175 -1.047291 17 6 0 0.633926 0.296549 -1.084764 18 6 0 0.826455 0.801980 0.292674 19 8 0 0.935525 -0.317534 1.120770 20 1 0 1.078085 -1.707521 -1.836318 21 1 0 0.888924 0.918013 -1.910194 22 8 0 1.194211 -2.551438 0.841895 23 8 0 0.867525 1.912453 0.722808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084543 0.000000 3 H 1.079025 1.732471 0.000000 4 C 1.558721 2.164381 2.198234 0.000000 5 H 2.199683 2.884902 2.355159 1.079135 0.000000 6 H 2.164676 2.251029 2.877990 1.084778 1.732409 7 C 1.520551 2.098066 2.161376 2.559146 3.324725 8 H 2.210660 2.561815 2.500449 3.526571 4.199642 9 C 2.499910 2.907748 3.381879 2.901366 3.832006 10 H 3.456170 3.738591 4.275223 3.972086 4.901836 11 C 2.899581 3.401393 3.833998 2.501371 3.379469 12 H 3.970359 4.414968 4.903859 3.457651 4.272415 13 C 2.556838 3.238230 3.327359 1.518880 2.158625 14 H 3.525037 4.177546 4.200632 2.211001 2.496864 15 C 2.915102 3.906109 2.434946 3.489299 3.383185 16 C 2.885008 3.891835 2.957313 3.248548 3.473249 17 C 3.240214 4.280021 3.461915 2.899633 2.962057 18 C 3.466354 4.515795 3.350154 2.924140 2.438987 19 O 3.180883 4.196639 2.653164 3.200947 2.683637 20 H 3.584688 4.471565 3.721682 4.124541 4.480399 21 H 4.111742 5.090286 4.466499 3.585984 3.710692 22 O 3.417806 4.224941 2.711322 4.333741 4.247670 23 O 4.304809 5.277367 4.203302 3.416714 2.696361 6 7 8 9 10 6 H 0.000000 7 C 3.247349 0.000000 8 H 4.182105 1.074031 0.000000 9 C 3.410738 1.382902 2.130466 0.000000 10 H 4.424418 2.132843 2.453437 1.073031 0.000000 11 C 2.917238 2.382171 3.353491 1.385460 2.132447 12 H 3.749146 3.347166 4.228778 2.132336 2.450969 13 C 2.097914 2.716216 3.782449 2.381599 3.347023 14 H 2.567358 3.780231 4.839560 3.352500 4.227978 15 C 4.534469 2.801145 2.945384 3.790746 4.465824 16 C 4.287851 2.204402 2.593542 2.711681 3.293780 17 C 3.913777 2.940899 3.668209 3.055760 3.785707 18 C 3.921887 3.747374 4.442493 4.191668 5.061360 19 O 4.216013 3.582503 4.010494 4.446472 5.296705 20 H 5.102847 2.497094 2.584192 2.790631 3.016408 21 H 4.483289 3.656325 4.404715 3.387715 3.953437 22 O 5.299810 3.285144 3.042749 4.460348 5.012424 23 O 4.234550 4.784965 5.555944 5.114213 6.019076 11 12 13 14 15 11 C 0.000000 12 H 1.073011 0.000000 13 C 1.381286 2.131299 0.000000 14 H 2.129844 2.452709 1.073844 0.000000 15 C 4.200563 5.072118 3.782539 4.482262 0.000000 16 C 3.055648 3.787941 2.963782 3.692157 1.482878 17 C 2.735123 3.322173 2.245981 2.635477 2.317313 18 C 3.807448 4.491032 2.838705 2.995894 2.291221 19 O 4.460229 5.316097 3.621679 4.060569 1.394293 20 H 3.389270 3.953763 3.678018 4.424177 2.206101 21 H 2.807085 3.042248 2.521260 2.609499 3.303127 22 O 5.119896 6.024213 4.819001 5.595087 1.191419 23 O 4.479739 5.044735 3.317457 3.095225 3.416795 16 17 18 19 20 16 C 0.000000 17 C 1.386215 0.000000 18 C 2.317534 1.479819 0.000000 19 O 2.309912 2.309208 1.396764 0.000000 20 H 1.064627 2.185957 3.300534 3.270590 0.000000 21 H 2.188219 1.064226 2.206807 3.273453 2.633376 22 O 2.436461 3.483814 3.417938 2.266058 2.810428 23 O 3.485023 2.435781 1.191575 2.266239 4.438206 21 22 23 21 H 0.000000 22 O 4.438951 0.000000 23 O 2.814617 4.477413 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 0.928178 0.770342 1.446809 2 1 0 1.661226 1.126131 2.162552 3 1 0 -0.027515 1.147629 1.776355 4 6 0 0.957681 -0.788073 1.437712 5 1 0 0.014582 -1.207041 1.753247 6 1 0 1.697458 -1.124597 2.156201 7 6 0 1.325912 1.365631 0.105349 8 1 0 1.190297 2.426432 0.006088 9 6 0 2.292946 0.724589 -0.647198 10 1 0 2.857071 1.273393 -1.376562 11 6 0 2.321036 -0.660561 -0.655578 12 1 0 2.905190 -1.177051 -1.392705 13 6 0 1.387453 -1.349862 0.093581 14 1 0 1.285381 -2.412085 -0.026435 15 6 0 -1.448930 1.135292 -0.200609 16 6 0 -0.376072 0.696558 -1.125497 17 6 0 -0.371113 -0.689595 -1.137647 18 6 0 -1.428000 -1.155802 -0.212711 19 8 0 -1.966879 -0.016728 0.389841 20 1 0 -0.105734 1.326309 -1.940212 21 1 0 -0.081849 -1.306918 -1.954847 22 8 0 -1.844909 2.224256 0.076584 23 8 0 -1.804542 -2.252943 0.059956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054680 0.9002482 0.6858296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52231 -20.47314 -20.47213 -11.35306 -11.35192 Alpha occ. eigenvalues -- -11.22735 -11.22613 -11.22260 -11.22029 -11.19729 Alpha occ. eigenvalues -- -11.19629 -11.19492 -11.19457 -1.50467 -1.44049 Alpha occ. eigenvalues -- -1.38824 -1.17941 -1.11368 -1.04603 -1.04478 Alpha occ. eigenvalues -- -0.94059 -0.87564 -0.85163 -0.83642 -0.79109 Alpha occ. eigenvalues -- -0.73276 -0.70612 -0.69424 -0.69316 -0.65593 Alpha occ. eigenvalues -- -0.63299 -0.63092 -0.61663 -0.61415 -0.60779 Alpha occ. eigenvalues -- -0.58084 -0.57214 -0.57134 -0.51925 -0.51861 Alpha occ. eigenvalues -- -0.49786 -0.48552 -0.47006 -0.45925 -0.43901 Alpha occ. eigenvalues -- -0.35293 -0.32482 Alpha virt. eigenvalues -- 0.06066 0.09559 0.21400 0.22533 0.23908 Alpha virt. eigenvalues -- 0.27459 0.28441 0.28794 0.30172 0.30814 Alpha virt. eigenvalues -- 0.33225 0.33929 0.35661 0.36010 0.38280 Alpha virt. eigenvalues -- 0.38797 0.40250 0.41026 0.42095 0.44867 Alpha virt. eigenvalues -- 0.47844 0.48437 0.56357 0.57946 0.64211 Alpha virt. eigenvalues -- 0.67251 0.68408 0.71823 0.83605 0.88127 Alpha virt. eigenvalues -- 0.88743 0.90815 0.93639 0.94469 0.98131 Alpha virt. eigenvalues -- 0.98307 1.00223 1.01404 1.02932 1.03377 Alpha virt. eigenvalues -- 1.06981 1.07897 1.08093 1.10012 1.11737 Alpha virt. eigenvalues -- 1.13361 1.16286 1.18773 1.21303 1.23222 Alpha virt. eigenvalues -- 1.25984 1.26432 1.29477 1.29847 1.30001 Alpha virt. eigenvalues -- 1.32039 1.33392 1.33926 1.35065 1.38362 Alpha virt. eigenvalues -- 1.40061 1.41943 1.43091 1.51092 1.54612 Alpha virt. eigenvalues -- 1.60866 1.64503 1.70344 1.76893 1.77738 Alpha virt. eigenvalues -- 1.82657 1.89176 1.90657 1.92879 1.93705 Alpha virt. eigenvalues -- 1.96031 1.96832 2.01292 2.03026 2.09260 Alpha virt. eigenvalues -- 2.14823 2.16592 2.32415 2.44085 2.52027 Alpha virt. eigenvalues -- 2.64365 3.32290 3.57444 3.73190 3.95971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.493173 0.395973 0.381031 0.219531 -0.032677 -0.043406 2 H 0.395973 0.473314 -0.024880 -0.043457 0.001859 -0.005923 3 H 0.381031 -0.024880 0.455254 -0.032962 -0.003990 0.001849 4 C 0.219531 -0.043457 -0.032962 5.494399 0.380297 0.396117 5 H -0.032677 0.001859 -0.003990 0.380297 0.456200 -0.025192 6 H -0.043406 -0.005923 0.001849 0.396117 -0.025192 0.473698 7 C 0.263231 -0.053137 -0.042796 -0.063497 0.002904 0.003681 8 H -0.032806 -0.001002 -0.000581 0.002251 -0.000039 -0.000021 9 C -0.106413 -0.002051 0.003951 0.010580 -0.000293 0.000252 10 H 0.001855 -0.000022 -0.000025 -0.000007 0.000001 -0.000006 11 C 0.010633 0.000283 -0.000309 -0.105804 0.003921 -0.001911 12 H -0.000002 -0.000006 0.000001 0.001846 -0.000026 -0.000021 13 C -0.063673 0.003672 0.002900 0.263561 -0.042947 -0.053518 14 H 0.002234 -0.000023 -0.000038 -0.032761 -0.000635 -0.000922 15 C -0.017914 0.000016 0.002789 0.002140 -0.000177 0.000005 16 C -0.018924 0.001421 -0.004818 -0.003027 0.000615 -0.000024 17 C -0.003389 -0.000026 0.000704 -0.017189 -0.005101 0.001351 18 C 0.002097 0.000005 -0.000219 -0.017896 0.002970 0.000036 19 O 0.001057 0.000029 0.000729 0.000840 0.000442 0.000023 20 H 0.000242 0.000001 0.000042 0.000006 -0.000008 0.000001 21 H 0.000011 0.000001 -0.000008 0.000188 0.000039 0.000001 22 O -0.002574 -0.000022 0.002676 0.000037 -0.000008 0.000000 23 O 0.000035 0.000000 -0.000011 -0.002633 0.003179 -0.000021 7 8 9 10 11 12 1 C 0.263231 -0.032806 -0.106413 0.001855 0.010633 -0.000002 2 H -0.053137 -0.001002 -0.002051 -0.000022 0.000283 -0.000006 3 H -0.042796 -0.000581 0.003951 -0.000025 -0.000309 0.000001 4 C -0.063497 0.002251 0.010580 -0.000007 -0.105804 0.001846 5 H 0.002904 -0.000039 -0.000293 0.000001 0.003921 -0.000026 6 H 0.003681 -0.000021 0.000252 -0.000006 -0.001911 -0.000021 7 C 5.473953 0.396582 0.419676 -0.036019 -0.102964 0.002505 8 H 0.396582 0.415409 -0.035735 -0.002002 0.003205 -0.000030 9 C 0.419676 -0.035735 5.270150 0.404547 0.438234 -0.034855 10 H -0.036019 -0.002002 0.404547 0.419813 -0.034893 -0.001683 11 C -0.102964 0.003205 0.438234 -0.034893 5.270322 0.404453 12 H 0.002505 -0.000030 -0.034855 -0.001683 0.404453 0.419831 13 C -0.045044 0.000049 -0.102767 0.002525 0.422226 -0.035905 14 H 0.000035 0.000001 0.003147 -0.000031 -0.036056 -0.001968 15 C -0.008502 0.000846 0.000169 -0.000021 0.000323 0.000002 16 C 0.071317 -0.012328 -0.030728 0.001025 -0.030558 -0.000016 17 C -0.021589 0.000536 -0.031374 -0.000013 -0.027683 0.001015 18 C 0.001503 -0.000025 0.000309 0.000002 0.000089 -0.000019 19 O -0.000528 0.000025 -0.000017 0.000000 -0.000015 0.000000 20 H -0.010598 0.000211 -0.005256 0.000113 0.000002 0.000003 21 H 0.000670 -0.000008 -0.000043 0.000001 -0.004576 0.000102 22 O -0.000329 0.001584 0.000032 0.000000 0.000002 0.000000 23 O 0.000001 0.000000 0.000002 0.000000 0.000028 0.000000 13 14 15 16 17 18 1 C -0.063673 0.002234 -0.017914 -0.018924 -0.003389 0.002097 2 H 0.003672 -0.000023 0.000016 0.001421 -0.000026 0.000005 3 H 0.002900 -0.000038 0.002789 -0.004818 0.000704 -0.000219 4 C 0.263561 -0.032761 0.002140 -0.003027 -0.017189 -0.017896 5 H -0.042947 -0.000635 -0.000177 0.000615 -0.005101 0.002970 6 H -0.053518 -0.000922 0.000005 -0.000024 0.001351 0.000036 7 C -0.045044 0.000035 -0.008502 0.071317 -0.021589 0.001503 8 H 0.000049 0.000001 0.000846 -0.012328 0.000536 -0.000025 9 C -0.102767 0.003147 0.000169 -0.030728 -0.031374 0.000309 10 H 0.002525 -0.000031 -0.000021 0.001025 -0.000013 0.000002 11 C 0.422226 -0.036056 0.000323 -0.030558 -0.027683 0.000089 12 H -0.035905 -0.001968 0.000002 -0.000016 0.001015 -0.000019 13 C 5.452207 0.397095 0.001337 -0.019073 0.072002 -0.006247 14 H 0.397095 0.415041 -0.000020 0.000428 -0.010705 0.000732 15 C 0.001337 -0.000020 4.411826 0.139983 -0.074922 -0.080995 16 C -0.019073 0.000428 0.139983 5.973567 0.179236 -0.075880 17 C 0.072002 -0.010705 -0.074922 0.179236 5.963498 0.143560 18 C -0.006247 0.000732 -0.080995 -0.075880 0.143560 4.410766 19 O -0.000422 0.000020 0.184164 -0.104265 -0.104215 0.184206 20 H 0.000695 -0.000008 -0.026637 0.395143 -0.025439 0.002245 21 H -0.008874 0.000211 0.002249 -0.025252 0.395007 -0.026546 22 O 0.000000 0.000000 0.565963 -0.082127 0.003501 -0.001250 23 O -0.000362 0.001276 -0.001248 0.003491 -0.082031 0.565797 19 20 21 22 23 1 C 0.001057 0.000242 0.000011 -0.002574 0.000035 2 H 0.000029 0.000001 0.000001 -0.000022 0.000000 3 H 0.000729 0.000042 -0.000008 0.002676 -0.000011 4 C 0.000840 0.000006 0.000188 0.000037 -0.002633 5 H 0.000442 -0.000008 0.000039 -0.000008 0.003179 6 H 0.000023 0.000001 0.000001 0.000000 -0.000021 7 C -0.000528 -0.010598 0.000670 -0.000329 0.000001 8 H 0.000025 0.000211 -0.000008 0.001584 0.000000 9 C -0.000017 -0.005256 -0.000043 0.000032 0.000002 10 H 0.000000 0.000113 0.000001 0.000000 0.000000 11 C -0.000015 0.000002 -0.004576 0.000002 0.000028 12 H 0.000000 0.000003 0.000102 0.000000 0.000000 13 C -0.000422 0.000695 -0.008874 0.000000 -0.000362 14 H 0.000020 -0.000008 0.000211 0.000000 0.001276 15 C 0.184164 -0.026637 0.002249 0.565963 -0.001248 16 C -0.104265 0.395143 -0.025252 -0.082127 0.003491 17 C -0.104215 -0.025439 0.395007 0.003501 -0.082031 18 C 0.184206 0.002245 -0.026546 -0.001250 0.565797 19 O 8.641893 0.001440 0.001431 -0.045241 -0.045258 20 H 0.001440 0.383723 -0.000195 -0.000736 -0.000003 21 H 0.001431 -0.000195 0.382131 -0.000003 -0.000800 22 O -0.045241 -0.000736 -0.000003 8.142504 -0.000001 23 O -0.045258 -0.000003 -0.000800 -0.000001 8.143825 Mulliken atomic charges: 1 1 C -0.449324 2 H 0.253978 3 H 0.258709 4 C -0.452561 5 H 0.258668 6 H 0.253952 7 C -0.251055 8 H 0.263878 9 C -0.201519 10 H 0.244839 11 C -0.208952 12 H 0.244774 13 C -0.239438 14 H 0.262948 15 C 0.898625 16 C -0.359207 17 C -0.356736 18 C 0.894760 19 O -0.716340 20 H 0.285012 21 H 0.284260 22 O -0.584006 23 O -0.585265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063362 4 C 0.060059 7 C 0.012823 9 C 0.043320 11 C 0.035822 13 C 0.023510 15 C 0.898625 16 C -0.074195 17 C -0.072476 18 C 0.894760 19 O -0.716340 22 O -0.584006 23 O -0.585265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.9588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7242 Y= 0.0713 Z= -2.1431 Tot= 6.1126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7351 YY= -84.6873 ZZ= -70.1741 XY= -0.0945 XZ= 2.1887 YZ= -0.0970 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5363 YY= -4.4885 ZZ= 10.0247 XY= -0.0945 XZ= 2.1887 YZ= -0.0970 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5884 YYY= 0.7235 ZZZ= 1.6400 XYY= 31.7117 XXY= -0.6136 XXZ= -14.4456 XZZ= 0.0038 YZZ= 0.0098 YYZ= -5.6936 XYZ= -0.0330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.7879 YYYY= -857.2037 ZZZZ= -406.8161 XXXY= 0.5647 XXXZ= -13.3858 YYYX= -1.1780 YYYZ= -0.4865 ZZZX= -6.5814 ZZZY= 0.0614 XXYY= -375.1072 XXZZ= -246.1833 YYZZ= -185.8583 XXYZ= -0.4571 YYXZ= -1.0000 ZZXY= -0.0260 N-N= 8.243564494611D+02 E-N=-3.065816213851D+03 KE= 6.043770829991D+02 1\1\GINC-CX1-14-33-2\FOpt\RHF\3-21G\C10H10O3\SCAN-USER-1\07-Mar-2013\0 \\# opt=modredundant hf/3-21g geom=connectivity\\mal_anhyd_diene_TS_fr eeze_opt_part_1_321G\\0,1\C,-1.9083869721,-1.3198534618,0.1080803381\H ,-2.9027053247,-1.7430543483,0.2000851745\H,-1.3573921364,-1.644627318 8,0.9771150861\C,-2.0318748631,0.2330353776,0.0542448196\H,-1.53611440 68,0.7021294273,0.8901306032\H,-3.0804637722,0.499900225,0.131626095\C ,-1.320497382,-1.8993661894,-1.1688797686\H,-1.0805692079,-2.945858258 1,-1.1400560179\C,-1.629292177,-1.29966952,-2.3761190513\H,-1.56169338 96,-1.8616635418,-3.2877051478\C,-1.7402983196,0.0804574281,-2.4253845 551\H,-1.7560257325,0.58003387,-3.3748734872\C,-1.5460581511,0.8057256 047,-1.2659842778\H,-1.4639287344,1.8754036701,-1.3127192335\C,0.99155 43446,-1.4823916173,0.3565589836\C,0.724820696,-1.0861751429,-1.047290 6674\C,0.633925991,0.2965486983,-1.0847639619\C,0.8264545225,0.8019799 425,0.2926744473\O,0.9355245431,-0.3175338543,1.1207701993\H,1.0780854 72,-1.7075208299,-1.8363182972\H,0.8889236219,0.9180132885,-1.91019414 61\O,1.1942109928,-2.5514378297,0.8418945977\O,0.8675246154,1.91245283 ,0.7228081173\\Version=EM64L-G09RevC.01\State=1-A\HF=-605.6041323\RMSD =2.500e-09\RMSF=2.140e-03\Dipole=-1.1933348,-0.1475101,-2.0827042\Quad rupole=2.1693558,-3.3378331,1.1684773,0.1695843,-5.9779426,-0.3176269\ PG=C01 [X(C10H10O3)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 27 minutes 15.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 19:04:51 2013.