Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32471.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------- alpha_naphthoic_acid_149851 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.3296 3.1529 -0.5821 C 2.9102 0.1533 0.021 C 2.2473 1.3874 0.0517 C -1.3653 -2.2141 0.0307 C 2.1673 -1.0374 0.0138 C 0.8437 1.4235 0.0724 C 0.0355 -2.2169 0.0203 C -2.0589 -0.9949 0.0322 C 0.7528 -1.0016 0.0189 C 0.0495 0.2458 0.031 C -1.382 0.2528 0.0243 C -2.1696 1.4068 0.0033 O -3.239 1.4835 0.5926 O -1.8502 2.4139 -0.616 H 3.932 0.1255 0.0095 H 2.7843 2.2581 0.063 H -1.8778 -3.0995 0.034 H 2.6791 -1.9239 0.0064 H 0.4363 2.3559 0.128 H 0.5164 -3.1205 0.0166 H -3.0821 -1.0506 0.0284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 0.8815 estimate D2E/DX2 ! ! R2 R(2,3) 1.4012 estimate D2E/DX2 ! ! R3 R(2,5) 1.4035 estimate D2E/DX2 ! ! R4 R(2,15) 1.0222 estimate D2E/DX2 ! ! R5 R(3,6) 1.4042 estimate D2E/DX2 ! ! R6 R(3,16) 1.023 estimate D2E/DX2 ! ! R7 R(4,7) 1.4008 estimate D2E/DX2 ! ! R8 R(4,8) 1.4027 estimate D2E/DX2 ! ! R9 R(4,17) 1.023 estimate D2E/DX2 ! ! R10 R(5,9) 1.415 estimate D2E/DX2 ! ! R11 R(5,18) 1.0237 estimate D2E/DX2 ! ! R12 R(6,10) 1.4211 estimate D2E/DX2 ! ! R13 R(6,19) 1.019 estimate D2E/DX2 ! ! R14 R(7,9) 1.4112 estimate D2E/DX2 ! ! R15 R(7,20) 1.0236 estimate D2E/DX2 ! ! R16 R(8,11) 1.4195 estimate D2E/DX2 ! ! R17 R(8,21) 1.0247 estimate D2E/DX2 ! ! R18 R(9,10) 1.4321 estimate D2E/DX2 ! ! R19 R(10,11) 1.4315 estimate D2E/DX2 ! ! R20 R(11,12) 1.3973 estimate D2E/DX2 ! ! R21 R(12,13) 1.2234 estimate D2E/DX2 ! ! R22 R(12,14) 1.2247 estimate D2E/DX2 ! ! A1 A(3,2,5) 119.7957 estimate D2E/DX2 ! ! A2 A(3,2,15) 119.8074 estimate D2E/DX2 ! ! A3 A(5,2,15) 120.396 estimate D2E/DX2 ! ! A4 A(2,3,6) 119.7258 estimate D2E/DX2 ! ! A5 A(2,3,16) 120.0994 estimate D2E/DX2 ! ! A6 A(6,3,16) 120.1743 estimate D2E/DX2 ! ! A7 A(7,4,8) 119.7496 estimate D2E/DX2 ! ! A8 A(7,4,17) 119.9497 estimate D2E/DX2 ! ! A9 A(8,4,17) 120.3004 estimate D2E/DX2 ! ! A10 A(2,5,9) 120.5091 estimate D2E/DX2 ! ! A11 A(2,5,18) 118.0414 estimate D2E/DX2 ! ! A12 A(9,5,18) 121.4494 estimate D2E/DX2 ! ! A13 A(3,6,10) 122.4724 estimate D2E/DX2 ! ! A14 A(3,6,19) 115.0836 estimate D2E/DX2 ! ! A15 A(10,6,19) 122.4416 estimate D2E/DX2 ! ! A16 A(4,7,9) 120.4352 estimate D2E/DX2 ! ! A17 A(4,7,20) 118.1373 estimate D2E/DX2 ! ! A18 A(9,7,20) 121.4273 estimate D2E/DX2 ! ! A19 A(4,8,11) 121.8829 estimate D2E/DX2 ! ! A20 A(4,8,21) 116.519 estimate D2E/DX2 ! ! A21 A(11,8,21) 121.5944 estimate D2E/DX2 ! ! A22 A(5,9,7) 119.1004 estimate D2E/DX2 ! ! A23 A(5,9,10) 120.8653 estimate D2E/DX2 ! ! A24 A(7,9,10) 120.0332 estimate D2E/DX2 ! ! A25 A(6,10,9) 116.5934 estimate D2E/DX2 ! ! A26 A(6,10,11) 123.7069 estimate D2E/DX2 ! ! A27 A(9,10,11) 119.6909 estimate D2E/DX2 ! ! A28 A(8,11,10) 118.198 estimate D2E/DX2 ! ! A29 A(8,11,12) 117.2076 estimate D2E/DX2 ! ! A30 A(10,11,12) 124.5935 estimate D2E/DX2 ! ! A31 A(11,12,13) 122.4952 estimate D2E/DX2 ! ! A32 A(11,12,14) 122.6667 estimate D2E/DX2 ! ! A33 A(13,12,14) 114.8344 estimate D2E/DX2 ! ! A34 A(1,14,12) 121.8777 estimate D2E/DX2 ! ! D1 D(5,2,3,6) -0.1243 estimate D2E/DX2 ! ! D2 D(5,2,3,16) 179.616 estimate D2E/DX2 ! ! D3 D(15,2,3,6) -179.7678 estimate D2E/DX2 ! ! D4 D(15,2,3,16) -0.0275 estimate D2E/DX2 ! ! D5 D(3,2,5,9) 0.8655 estimate D2E/DX2 ! ! D6 D(3,2,5,18) -179.0343 estimate D2E/DX2 ! ! D7 D(15,2,5,9) -179.4932 estimate D2E/DX2 ! ! D8 D(15,2,5,18) 0.607 estimate D2E/DX2 ! ! D9 D(2,3,6,10) -1.5537 estimate D2E/DX2 ! ! D10 D(2,3,6,19) 177.9053 estimate D2E/DX2 ! ! D11 D(16,3,6,10) 178.7062 estimate D2E/DX2 ! ! D12 D(16,3,6,19) -1.8347 estimate D2E/DX2 ! ! D13 D(8,4,7,9) 0.3565 estimate D2E/DX2 ! ! D14 D(8,4,7,20) -179.8201 estimate D2E/DX2 ! ! D15 D(17,4,7,9) -179.8478 estimate D2E/DX2 ! ! D16 D(17,4,7,20) -0.0244 estimate D2E/DX2 ! ! D17 D(7,4,8,11) -0.0413 estimate D2E/DX2 ! ! D18 D(7,4,8,21) 179.277 estimate D2E/DX2 ! ! D19 D(17,4,8,11) -179.8362 estimate D2E/DX2 ! ! D20 D(17,4,8,21) -0.5179 estimate D2E/DX2 ! ! D21 D(2,5,9,7) -179.587 estimate D2E/DX2 ! ! D22 D(2,5,9,10) 0.0223 estimate D2E/DX2 ! ! D23 D(18,5,9,7) 0.3093 estimate D2E/DX2 ! ! D24 D(18,5,9,10) 179.9186 estimate D2E/DX2 ! ! D25 D(3,6,10,9) 2.3591 estimate D2E/DX2 ! ! D26 D(3,6,10,11) -178.7268 estimate D2E/DX2 ! ! D27 D(19,6,10,9) -177.0604 estimate D2E/DX2 ! ! D28 D(19,6,10,11) 1.8538 estimate D2E/DX2 ! ! D29 D(4,7,9,5) 179.7447 estimate D2E/DX2 ! ! D30 D(4,7,9,10) 0.1321 estimate D2E/DX2 ! ! D31 D(20,7,9,5) -0.0727 estimate D2E/DX2 ! ! D32 D(20,7,9,10) -179.6854 estimate D2E/DX2 ! ! D33 D(4,8,11,10) -0.7458 estimate D2E/DX2 ! ! D34 D(4,8,11,12) 178.9252 estimate D2E/DX2 ! ! D35 D(21,8,11,10) 179.9703 estimate D2E/DX2 ! ! D36 D(21,8,11,12) -0.3587 estimate D2E/DX2 ! ! D37 D(5,9,10,6) -1.5758 estimate D2E/DX2 ! ! D38 D(5,9,10,11) 179.464 estimate D2E/DX2 ! ! D39 D(7,9,10,6) 178.0299 estimate D2E/DX2 ! ! D40 D(7,9,10,11) -0.9303 estimate D2E/DX2 ! ! D41 D(6,10,11,8) -177.6664 estimate D2E/DX2 ! ! D42 D(6,10,11,12) 2.6891 estimate D2E/DX2 ! ! D43 D(9,10,11,8) 1.2158 estimate D2E/DX2 ! ! D44 D(9,10,11,12) -178.4287 estimate D2E/DX2 ! ! D45 D(8,11,12,13) 35.5861 estimate D2E/DX2 ! ! D46 D(8,11,12,14) -143.678 estimate D2E/DX2 ! ! D47 D(10,11,12,13) -144.7662 estimate D2E/DX2 ! ! D48 D(10,11,12,14) 35.9696 estimate D2E/DX2 ! ! D49 D(11,12,14,1) -176.1545 estimate D2E/DX2 ! ! D50 D(13,12,14,1) 4.5294 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 116 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.067688 0.000000 3 C 4.946383 1.401207 0.000000 4 C 5.487266 4.887185 5.101188 0.000000 5 C 6.175421 1.403467 2.426415 3.723462 0.000000 6 C 3.672741 2.426205 1.404217 4.256002 2.794885 7 C 5.898418 3.725822 4.228951 1.400841 2.436357 8 C 4.201772 5.100043 4.921290 1.402687 4.226454 9 C 5.207904 2.447074 2.818142 2.440624 1.414962 10 C 3.806211 2.862213 2.476692 2.837740 2.476282 11 C 3.110667 4.293354 3.802616 2.466965 3.776540 12 C 1.848556 5.232203 4.417208 3.709254 4.978245 13 O 2.234687 6.317343 5.513737 4.183148 5.993165 14 O 0.881530 5.308247 4.276568 4.698056 5.333707 15 H 6.980170 1.022243 2.105323 5.790990 2.113415 16 H 5.231519 2.108980 1.023042 6.100885 3.353122 17 H 6.298905 5.788421 6.095001 1.023035 4.540429 18 H 7.155928 2.090067 3.339642 4.054871 1.023658 19 H 2.964735 3.314073 2.055124 4.913261 3.811022 20 H 6.914745 4.055621 4.828914 2.088673 2.657966 21 H 4.313743 6.112045 5.860622 2.073919 5.249437 6 7 8 9 10 6 C 0.000000 7 C 3.729399 0.000000 8 C 3.778275 2.424858 0.000000 9 C 2.427393 1.411196 2.811739 0.000000 10 C 1.421072 2.462763 2.446362 1.432056 0.000000 11 C 2.515272 2.847585 1.419511 2.476069 1.431533 12 C 3.014138 4.241928 2.404424 3.786959 2.504614 13 O 4.116145 4.974217 2.801634 4.737016 3.558304 14 O 2.951590 5.040342 3.476153 4.341008 2.954340 15 H 3.350576 4.546391 6.094809 3.373093 3.884423 16 H 2.112481 5.251985 5.834342 3.841169 3.395513 17 H 5.278785 2.107104 2.112378 3.364739 3.860768 18 H 3.818133 2.659824 4.828287 2.135749 3.409252 19 H 1.019037 4.591594 4.178883 3.374149 2.147451 20 H 4.556114 1.023607 3.339250 2.132048 3.398555 21 H 4.640583 3.328626 1.024722 3.835225 3.389333 11 12 13 14 15 11 C 0.000000 12 C 1.397308 0.000000 13 O 2.299138 1.223427 0.000000 14 O 2.302075 1.224663 2.062795 0.000000 15 H 5.315545 6.234684 7.321708 6.249949 0.000000 16 H 4.623936 5.026868 6.095951 4.686566 2.422408 17 H 3.388780 4.515842 4.813397 5.551652 6.644923 18 H 4.607698 5.882471 6.854044 6.302257 2.402043 19 H 2.782085 2.776158 3.805886 2.405199 4.148330 20 H 3.870805 5.264145 5.969223 6.052319 4.711994 21 H 2.142244 2.621469 2.600885 3.733040 7.112044 16 17 18 19 20 16 H 0.000000 17 H 7.102105 0.000000 18 H 4.183706 4.706180 0.000000 19 H 2.350935 5.926659 4.833387 0.000000 20 H 5.837368 2.394355 2.471685 5.478119 0.000000 21 H 6.735231 2.376628 5.827054 4.898296 4.151365 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.883950 -2.217022 0.526806 2 6 0 3.032124 -1.000080 -0.052806 3 6 0 2.013860 -1.960602 -0.115389 4 6 0 -0.279001 2.591976 0.081976 5 6 0 2.702521 0.362870 0.005924 6 6 0 0.670391 -1.552047 -0.116228 7 6 0 1.051275 2.153101 0.071435 8 6 0 -1.321598 1.654175 0.049540 9 6 0 1.348859 0.774566 0.020848 10 6 0 0.288128 -0.186534 -0.022992 11 6 0 -1.072546 0.257394 0.004956 12 6 0 -2.183714 -0.589799 -0.001373 13 8 0 -3.224849 -0.304005 -0.576815 14 8 0 -2.195901 -1.668381 0.578550 15 1 0 4.010616 -1.295928 -0.055711 16 1 0 2.248933 -2.955069 -0.164273 17 1 0 -0.486241 3.593208 0.116400 18 1 0 3.467724 1.042174 0.035702 19 1 0 -0.010378 -2.305981 -0.197296 20 1 0 1.792532 2.858491 0.098559 21 1 0 -2.275040 2.029091 0.070586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3471746 0.7362341 0.4866864 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 729.1705924926 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.390975073 A.U. after 16 cycles Convg = 0.3852D-08 -V/T = 2.0071 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19002 -19.09845 -10.30083 -10.21130 -10.20521 Alpha occ. eigenvalues -- -10.20487 -10.19844 -10.19747 -10.19192 -10.19174 Alpha occ. eigenvalues -- -10.19024 -10.18922 -10.18839 -1.16039 -0.99103 Alpha occ. eigenvalues -- -0.88015 -0.82665 -0.79608 -0.75252 -0.73942 Alpha occ. eigenvalues -- -0.70457 -0.64362 -0.62428 -0.61496 -0.54890 Alpha occ. eigenvalues -- -0.52971 -0.50578 -0.49414 -0.47543 -0.46837 Alpha occ. eigenvalues -- -0.44429 -0.44134 -0.42140 -0.40773 -0.39311 Alpha occ. eigenvalues -- -0.38996 -0.37703 -0.34575 -0.34145 -0.32921 Alpha occ. eigenvalues -- -0.30412 -0.28355 -0.25265 -0.24719 -0.21511 Alpha virt. eigenvalues -- -0.06272 -0.01301 0.00062 0.06602 0.09121 Alpha virt. eigenvalues -- 0.10214 0.11398 0.12723 0.14951 0.17397 Alpha virt. eigenvalues -- 0.18443 0.19446 0.19805 0.21227 0.25216 Alpha virt. eigenvalues -- 0.26077 0.27993 0.29227 0.30344 0.31583 Alpha virt. eigenvalues -- 0.32310 0.36922 0.40312 0.43310 0.46115 Alpha virt. eigenvalues -- 0.48854 0.50020 0.51099 0.53190 0.53470 Alpha virt. eigenvalues -- 0.54460 0.54905 0.56015 0.58094 0.59157 Alpha virt. eigenvalues -- 0.59456 0.59871 0.60460 0.60627 0.61317 Alpha virt. eigenvalues -- 0.62044 0.62931 0.63999 0.65186 0.66534 Alpha virt. eigenvalues -- 0.67950 0.68519 0.72770 0.73620 0.76360 Alpha virt. eigenvalues -- 0.81790 0.84583 0.85058 0.85773 0.86778 Alpha virt. eigenvalues -- 0.87607 0.88168 0.89476 0.91182 0.91763 Alpha virt. eigenvalues -- 0.92631 0.93803 0.95494 0.98200 0.99066 Alpha virt. eigenvalues -- 0.99828 1.00946 1.03652 1.05538 1.06433 Alpha virt. eigenvalues -- 1.07708 1.09769 1.11739 1.14559 1.16362 Alpha virt. eigenvalues -- 1.18546 1.20665 1.24330 1.24728 1.26807 Alpha virt. eigenvalues -- 1.28381 1.33663 1.38243 1.42587 1.43161 Alpha virt. eigenvalues -- 1.44802 1.46389 1.46855 1.47892 1.48606 Alpha virt. eigenvalues -- 1.49891 1.50961 1.51198 1.58383 1.58499 Alpha virt. eigenvalues -- 1.69518 1.72093 1.73693 1.76536 1.79173 Alpha virt. eigenvalues -- 1.80095 1.84653 1.85590 1.88628 1.90052 Alpha virt. eigenvalues -- 1.92135 1.93204 1.94998 1.96637 1.97193 Alpha virt. eigenvalues -- 2.00008 2.02208 2.03011 2.04783 2.07344 Alpha virt. eigenvalues -- 2.11990 2.12527 2.13925 2.16120 2.17765 Alpha virt. eigenvalues -- 2.18684 2.19697 2.24238 2.27014 2.28509 Alpha virt. eigenvalues -- 2.31453 2.32878 2.35188 2.36173 2.42025 Alpha virt. eigenvalues -- 2.49197 2.54150 2.57543 2.58803 2.63651 Alpha virt. eigenvalues -- 2.64406 2.65298 2.66094 2.69813 2.74331 Alpha virt. eigenvalues -- 2.76482 2.77321 2.79772 2.87694 2.89125 Alpha virt. eigenvalues -- 2.90126 2.94574 2.98236 3.03343 3.17146 Alpha virt. eigenvalues -- 3.25511 3.42250 3.49621 3.93046 4.07401 Alpha virt. eigenvalues -- 4.09355 4.11527 4.12672 4.15101 4.25756 Alpha virt. eigenvalues -- 4.30008 4.34999 4.36430 4.46992 4.56572 Alpha virt. eigenvalues -- 4.84357 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.414174 2 C -0.126656 3 C -0.116839 4 C -0.126832 5 C -0.188706 6 C -0.196731 7 C -0.178760 8 C -0.147137 9 C 0.126560 10 C 0.109975 11 C 0.077106 12 C 0.401810 13 O -0.507524 14 O -0.480347 15 H 0.127762 16 H 0.129757 17 H 0.134804 18 H 0.129417 19 H 0.131860 20 H 0.132616 21 H 0.153690 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.001106 3 C 0.012918 4 C 0.007972 5 C -0.059289 6 C -0.064871 7 C -0.046144 8 C 0.006553 9 C 0.126560 10 C 0.109975 11 C 0.077106 12 C 0.401810 13 O -0.507524 14 O -0.066173 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2203.0225 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3333 Y= -0.6286 Z= 1.1263 Tot= 2.6661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.154035510 RMS 0.025524434 Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01730 0.01751 0.01820 0.01848 0.01904 Eigenvalues --- 0.01911 0.01933 0.01942 0.01961 0.02003 Eigenvalues --- 0.02026 0.02041 0.02049 0.02060 0.02066 Eigenvalues --- 0.02124 0.02694 0.04011 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22081 0.22565 0.23503 Eigenvalues --- 0.24483 0.24922 0.24999 0.24999 0.25000 Eigenvalues --- 0.36677 0.38991 0.39816 0.41189 0.42209 Eigenvalues --- 0.43302 0.43593 0.43760 0.43768 0.43856 Eigenvalues --- 0.43857 0.43941 0.43982 0.44083 0.44220 Eigenvalues --- 0.44492 0.45090 0.45166 0.46070 0.76456 Eigenvalues --- 0.93347 0.938811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=6.259D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.261D-01. Angle between NR and scaled steps= 26.11 degrees. Angle between quadratic step and forces= 16.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03010378 RMS(Int)= 0.00074284 Iteration 2 RMS(Cart)= 0.00116471 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66585 0.11256 0.00000 0.10320 0.10320 1.76905 R2 2.64790 0.01004 0.00000 0.01247 0.01248 2.66038 R3 2.65217 -0.02013 0.00000 -0.02611 -0.02611 2.62606 R4 1.93176 0.05326 0.00000 0.06954 0.06954 2.00130 R5 2.65359 -0.01794 0.00000 -0.02332 -0.02332 2.63026 R6 1.93327 0.05191 0.00000 0.06788 0.06788 2.00115 R7 2.64721 -0.01588 0.00000 -0.02051 -0.02051 2.62669 R8 2.65069 0.00382 0.00000 0.00436 0.00436 2.65505 R9 1.93326 0.05171 0.00000 0.06762 0.06762 2.00088 R10 2.67389 0.00201 0.00000 0.00284 0.00284 2.67673 R11 1.93443 0.05152 0.00000 0.06746 0.06746 2.00190 R12 2.68544 -0.00256 0.00000 -0.00323 -0.00324 2.68220 R13 1.92570 0.05427 0.00000 0.07039 0.07039 1.99609 R14 2.66677 0.00415 0.00000 0.00582 0.00582 2.67259 R15 1.93434 0.05202 0.00000 0.06811 0.06811 2.00245 R16 2.68249 -0.02506 0.00000 -0.03376 -0.03376 2.64873 R17 1.93644 0.04958 0.00000 0.06506 0.06506 2.00150 R18 2.70619 0.00372 0.00000 0.00607 0.00606 2.71225 R19 2.70520 0.00242 0.00000 0.00348 0.00349 2.70869 R20 2.64053 0.06574 0.00000 0.08355 0.08355 2.72408 R21 2.31194 0.03509 0.00000 0.02774 0.02774 2.33968 R22 2.31428 0.15404 0.00000 0.12229 0.12229 2.43657 A1 2.09083 0.00037 0.00000 0.00006 0.00008 2.09091 A2 2.09103 0.00152 0.00000 0.00347 0.00347 2.09450 A3 2.10131 -0.00189 0.00000 -0.00353 -0.00354 2.09776 A4 2.08961 0.00536 0.00000 0.00920 0.00921 2.09882 A5 2.09613 -0.00085 0.00000 -0.00084 -0.00085 2.09528 A6 2.09744 -0.00451 0.00000 -0.00835 -0.00836 2.08908 A7 2.09002 0.00297 0.00000 0.00455 0.00454 2.09456 A8 2.09352 -0.00042 0.00000 -0.00008 -0.00008 2.09344 A9 2.09964 -0.00255 0.00000 -0.00446 -0.00446 2.09518 A10 2.10328 0.00020 0.00000 0.00060 0.00061 2.10389 A11 2.06021 0.00526 0.00000 0.01073 0.01073 2.07094 A12 2.11969 -0.00546 0.00000 -0.01134 -0.01134 2.10835 A13 2.13755 -0.00615 0.00000 -0.01103 -0.01103 2.12651 A14 2.00859 0.01113 0.00000 0.02208 0.02209 2.03067 A15 2.13701 -0.00498 0.00000 -0.01105 -0.01105 2.12596 A16 2.10199 -0.00028 0.00000 -0.00005 -0.00007 2.10193 A17 2.06189 0.00511 0.00000 0.01024 0.01025 2.07213 A18 2.11931 -0.00483 0.00000 -0.01019 -0.01018 2.10912 A19 2.12726 -0.00029 0.00000 -0.00173 -0.00173 2.12553 A20 2.03364 0.00921 0.00000 0.01951 0.01951 2.05315 A21 2.12222 -0.00892 0.00000 -0.01778 -0.01778 2.10445 A22 2.07869 0.00766 0.00000 0.01205 0.01205 2.09075 A23 2.10950 -0.00445 0.00000 -0.00740 -0.00741 2.10208 A24 2.09498 -0.00321 0.00000 -0.00464 -0.00464 2.09034 A25 2.03494 0.00469 0.00000 0.00863 0.00861 2.04354 A26 2.15909 -0.00014 0.00000 -0.00135 -0.00134 2.15775 A27 2.08900 -0.00456 0.00000 -0.00728 -0.00727 2.08173 A28 2.06294 0.00537 0.00000 0.00917 0.00918 2.07212 A29 2.04566 -0.00492 0.00000 -0.00846 -0.00846 2.03720 A30 2.17457 -0.00045 0.00000 -0.00071 -0.00071 2.17386 A31 2.13794 -0.01225 0.00000 -0.02127 -0.02127 2.11667 A32 2.14094 -0.03873 0.00000 -0.06723 -0.06723 2.07371 A33 2.00424 0.05098 0.00000 0.08848 0.08848 2.09271 A34 2.12717 -0.03708 0.00000 -0.07628 -0.07628 2.05088 D1 -0.00217 -0.00016 0.00000 -0.00049 -0.00049 -0.00266 D2 3.13489 -0.00001 0.00000 -0.00002 -0.00003 3.13486 D3 -3.13754 -0.00015 0.00000 -0.00047 -0.00047 -3.13801 D4 -0.00048 -0.00001 0.00000 -0.00001 -0.00001 -0.00049 D5 0.01511 -0.00016 0.00000 -0.00048 -0.00048 0.01462 D6 -3.12474 -0.00008 0.00000 -0.00019 -0.00019 -3.12493 D7 -3.13275 -0.00015 0.00000 -0.00047 -0.00048 -3.13323 D8 0.01059 -0.00007 0.00000 -0.00019 -0.00019 0.01041 D9 -0.02712 0.00065 0.00000 0.00187 0.00186 -0.02525 D10 3.10503 0.00078 0.00000 0.00234 0.00235 3.10738 D11 3.11901 0.00049 0.00000 0.00139 0.00138 3.12039 D12 -0.03202 0.00063 0.00000 0.00186 0.00186 -0.03016 D13 0.00622 -0.00011 0.00000 -0.00030 -0.00030 0.00592 D14 -3.13845 -0.00007 0.00000 -0.00024 -0.00024 -3.13869 D15 -3.13894 0.00002 0.00000 0.00012 0.00012 -3.13881 D16 -0.00043 0.00006 0.00000 0.00018 0.00019 -0.00024 D17 -0.00072 0.00028 0.00000 0.00087 0.00087 0.00015 D18 3.12897 0.00038 0.00000 0.00118 0.00119 3.13016 D19 -3.13873 0.00015 0.00000 0.00044 0.00044 -3.13829 D20 -0.00904 0.00024 0.00000 0.00075 0.00075 -0.00829 D21 -3.13438 -0.00009 0.00000 -0.00019 -0.00018 -3.13457 D22 0.00039 0.00006 0.00000 0.00025 0.00025 0.00064 D23 0.00540 -0.00017 0.00000 -0.00046 -0.00046 0.00494 D24 3.14017 -0.00001 0.00000 -0.00002 -0.00002 3.14015 D25 0.04117 -0.00067 0.00000 -0.00193 -0.00193 0.03925 D26 -3.11937 -0.00082 0.00000 -0.00226 -0.00225 -3.12162 D27 -3.09029 -0.00090 0.00000 -0.00261 -0.00261 -3.09290 D28 0.03235 -0.00105 0.00000 -0.00294 -0.00294 0.02942 D29 3.13714 -0.00009 0.00000 -0.00035 -0.00036 3.13678 D30 0.00231 -0.00024 0.00000 -0.00078 -0.00078 0.00153 D31 -0.00127 -0.00015 0.00000 -0.00046 -0.00046 -0.00173 D32 -3.13610 -0.00030 0.00000 -0.00088 -0.00088 -3.13698 D33 -0.01302 -0.00015 0.00000 -0.00041 -0.00041 -0.01343 D34 3.12283 0.00038 0.00000 0.00109 0.00109 3.12392 D35 3.14107 -0.00037 0.00000 -0.00099 -0.00099 3.14009 D36 -0.00626 0.00015 0.00000 0.00051 0.00051 -0.00575 D37 -0.02750 0.00022 0.00000 0.00070 0.00070 -0.02680 D38 3.13224 0.00032 0.00000 0.00095 0.00095 3.13319 D39 3.10721 0.00042 0.00000 0.00121 0.00120 3.10841 D40 -0.01624 0.00051 0.00000 0.00146 0.00146 -0.01478 D41 -3.10086 -0.00019 0.00000 -0.00059 -0.00059 -3.10145 D42 0.04693 -0.00075 0.00000 -0.00218 -0.00219 0.04474 D43 0.02122 -0.00025 0.00000 -0.00076 -0.00076 0.02046 D44 -3.11417 -0.00081 0.00000 -0.00235 -0.00236 -3.11652 D45 0.62109 -0.00284 0.00000 -0.00819 -0.00816 0.61294 D46 -2.50765 -0.00228 0.00000 -0.00649 -0.00651 -2.51416 D47 -2.52665 -0.00225 0.00000 -0.00655 -0.00653 -2.53317 D48 0.62779 -0.00169 0.00000 -0.00485 -0.00488 0.62291 D49 -3.07448 -0.00162 0.00000 -0.00432 -0.00438 -3.07885 D50 0.07905 -0.00073 0.00000 -0.00209 -0.00203 0.07702 Item Value Threshold Converged? Maximum Force 0.154036 0.002500 NO RMS Force 0.025524 0.001667 NO Maximum Displacement 0.130798 0.010000 NO RMS Displacement 0.029776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.092023 0.000000 3 C 4.949489 1.407813 0.000000 4 C 5.561247 4.870359 5.079311 0.000000 5 C 6.222483 1.389652 2.420250 3.722643 0.000000 6 C 3.697273 2.427708 1.391876 4.248358 2.799708 7 C 5.968228 3.722799 4.223331 1.389987 2.448907 8 C 4.276144 5.082829 4.894853 1.404993 4.225429 9 C 5.271848 2.436837 2.809204 2.433853 1.416465 10 C 3.866147 2.850141 2.456893 2.831289 2.475150 11 C 3.196489 4.282926 3.785771 2.452174 3.775268 12 C 1.911492 5.258869 4.428395 3.733985 5.017703 13 O 2.352697 6.349943 5.538590 4.193056 6.031414 14 O 0.936140 5.275425 4.223629 4.733737 5.324891 15 H 7.030460 1.059041 2.143526 5.808479 2.129079 16 H 5.226162 2.143933 1.058963 6.113817 3.378642 17 H 6.400385 5.806523 6.109952 1.058819 4.572898 18 H 7.238041 2.113128 3.372481 4.065124 1.059358 19 H 2.937567 3.358635 2.087615 4.919980 3.853903 20 H 7.018819 4.064886 4.845997 2.114397 2.680419 21 H 4.375919 6.125838 5.857784 2.115739 5.283720 6 7 8 9 10 6 C 0.000000 7 C 3.735516 0.000000 8 C 3.765675 2.420651 0.000000 9 C 2.435102 1.414274 2.809035 0.000000 10 C 1.419357 2.464897 2.439320 1.435263 0.000000 11 C 2.514488 2.838486 1.401648 2.475187 1.433379 12 C 3.037507 4.276517 2.420688 3.829852 2.544869 13 O 4.153799 4.994949 2.808712 4.774412 3.599675 14 O 2.919424 5.063349 3.519549 4.352288 2.962188 15 H 3.384464 4.575327 6.114387 3.397068 3.909134 16 H 2.125810 5.282288 5.839023 3.868162 3.409041 17 H 5.307038 2.126609 2.141205 3.392469 3.890078 18 H 3.858824 2.680429 4.847489 2.159927 3.438914 19 H 1.056284 4.621403 4.169457 3.412476 2.170430 20 H 4.590663 1.059651 3.372685 2.158641 3.431686 21 H 4.646738 3.362088 1.059150 3.867536 3.408393 11 12 13 14 15 11 C 0.000000 12 C 1.441519 0.000000 13 O 2.337532 1.238107 0.000000 14 O 2.352049 1.289376 2.187953 0.000000 15 H 5.341920 6.296426 7.390419 6.245137 0.000000 16 H 4.637013 5.053730 6.140531 4.635427 2.467722 17 H 3.404515 4.561732 4.833724 5.619880 6.694740 18 H 4.631852 5.951559 6.917165 6.328300 2.430337 19 H 2.785872 2.769817 3.820656 2.331356 4.222011 20 H 3.897859 5.334857 6.024516 6.108057 4.741861 21 H 2.144001 2.615756 2.566409 3.780962 7.163503 16 17 18 19 20 16 H 0.000000 17 H 7.152118 0.000000 18 H 4.244479 4.739248 0.000000 19 H 2.385607 5.966693 4.912410 0.000000 20 H 5.889242 2.427815 2.475443 5.541577 0.000000 21 H 6.758719 2.426534 5.882824 4.892116 4.220829 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.908086 -2.274170 0.547825 2 6 0 3.020687 -1.012308 -0.060543 3 6 0 1.985137 -1.963604 -0.128456 4 6 0 -0.252531 2.590868 0.092961 5 6 0 2.712030 0.341031 0.005315 6 6 0 0.655018 -1.553607 -0.126647 7 6 0 1.066743 2.153328 0.081194 8 6 0 -1.302568 1.658195 0.053633 9 6 0 1.362706 0.771613 0.022534 10 6 0 0.293567 -0.184663 -0.027045 11 6 0 -1.062713 0.278178 0.002242 12 6 0 -2.220228 -0.580852 -0.011933 13 8 0 -3.260399 -0.248271 -0.595325 14 8 0 -2.165271 -1.708039 0.611702 15 1 0 4.031429 -1.328446 -0.065457 16 1 0 2.215919 -2.995569 -0.184930 17 1 0 -0.465300 3.627258 0.134459 18 1 0 3.505573 1.041958 0.040369 19 1 0 -0.070776 -2.316293 -0.211910 20 1 0 1.842687 2.874219 0.114159 21 1 0 -2.293165 2.032443 0.074940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3324123 0.7326780 0.4842694 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 724.3645808109 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.442053445 A.U. after 14 cycles Convg = 0.4727D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053995908 RMS 0.009932055 Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01730 0.01751 0.01820 0.01848 0.01903 Eigenvalues --- 0.01914 0.01935 0.01942 0.01962 0.02004 Eigenvalues --- 0.02026 0.02041 0.02049 0.02060 0.02066 Eigenvalues --- 0.02125 0.02742 0.04011 0.15594 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.21994 0.22081 0.22570 0.23483 Eigenvalues --- 0.24435 0.24759 0.24926 0.25000 0.26765 Eigenvalues --- 0.36571 0.38988 0.39833 0.41104 0.42082 Eigenvalues --- 0.43288 0.43625 0.43763 0.43805 0.43857 Eigenvalues --- 0.43927 0.43938 0.44001 0.44181 0.44298 Eigenvalues --- 0.44671 0.45131 0.45690 0.46405 0.74037 Eigenvalues --- 0.86996 0.997631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.61281 -0.61281 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04148355 RMS(Int)= 0.00401448 Iteration 2 RMS(Cart)= 0.00543747 RMS(Int)= 0.00018900 Iteration 3 RMS(Cart)= 0.00007705 RMS(Int)= 0.00017730 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.76905 0.03656 0.06324 -0.00507 0.05818 1.82722 R2 2.66038 0.00425 0.00765 0.00200 0.00966 2.67004 R3 2.62606 -0.01038 -0.01600 -0.01220 -0.02818 2.59788 R4 2.00130 0.02048 0.04261 0.00628 0.04889 2.05019 R5 2.63026 -0.00948 -0.01429 -0.01150 -0.02581 2.60446 R6 2.00115 0.02021 0.04160 0.00707 0.04867 2.04982 R7 2.62669 -0.00940 -0.01257 -0.01392 -0.02653 2.60016 R8 2.65505 0.00214 0.00267 0.00231 0.00495 2.66000 R9 2.00088 0.02007 0.04144 0.00679 0.04823 2.04911 R10 2.67673 0.00185 0.00174 0.00441 0.00617 2.68290 R11 2.00190 0.02017 0.04134 0.00741 0.04876 2.05065 R12 2.68220 0.00066 -0.00199 0.00640 0.00440 2.68659 R13 1.99609 0.01980 0.04313 0.00249 0.04563 2.04171 R14 2.67259 0.00285 0.00356 0.00524 0.00878 2.68137 R15 2.00245 0.02022 0.04174 0.00695 0.04869 2.05114 R16 2.64873 -0.01276 -0.02069 -0.01504 -0.03570 2.61303 R17 2.00150 0.01910 0.03987 0.00601 0.04588 2.04738 R18 2.71225 0.00165 0.00371 0.00254 0.00628 2.71853 R19 2.70869 0.00297 0.00214 0.00882 0.01101 2.71970 R20 2.72408 0.03066 0.05120 0.02640 0.07759 2.80167 R21 2.33968 -0.01405 0.01700 -0.04488 -0.02788 2.31180 R22 2.43657 0.05400 0.07494 0.00167 0.07661 2.51318 A1 2.09091 -0.00008 0.00005 -0.00325 -0.00322 2.08769 A2 2.09450 0.00056 0.00212 0.00062 0.00275 2.09725 A3 2.09776 -0.00048 -0.00217 0.00261 0.00044 2.09821 A4 2.09882 0.00283 0.00565 0.00552 0.01110 2.10993 A5 2.09528 -0.00086 -0.00052 -0.00388 -0.00438 2.09090 A6 2.08908 -0.00197 -0.00512 -0.00162 -0.00672 2.08236 A7 2.09456 0.00093 0.00278 -0.00262 0.00005 2.09461 A8 2.09344 0.00054 -0.00005 0.00755 0.00755 2.10099 A9 2.09518 -0.00147 -0.00273 -0.00491 -0.00760 2.08758 A10 2.10389 0.00116 0.00037 0.00768 0.00804 2.11193 A11 2.07094 0.00377 0.00658 0.02031 0.02687 2.09782 A12 2.10835 -0.00493 -0.00695 -0.02800 -0.03496 2.07340 A13 2.12651 -0.00288 -0.00676 -0.00394 -0.01080 2.11572 A14 2.03067 0.00743 0.01353 0.03280 0.04636 2.07704 A15 2.12596 -0.00455 -0.00677 -0.02878 -0.03553 2.09043 A16 2.10193 0.00095 -0.00004 0.00745 0.00730 2.10922 A17 2.07213 0.00350 0.00628 0.01810 0.02443 2.09657 A18 2.10912 -0.00445 -0.00624 -0.02557 -0.03176 2.07736 A19 2.12553 -0.00051 -0.00106 -0.00397 -0.00506 2.12047 A20 2.05315 0.00616 0.01195 0.02826 0.04023 2.09337 A21 2.10445 -0.00565 -0.01089 -0.02424 -0.03512 2.06933 A22 2.09075 0.00443 0.00739 0.00934 0.01675 2.10749 A23 2.10208 -0.00314 -0.00454 -0.00919 -0.01375 2.08834 A24 2.09034 -0.00129 -0.00284 -0.00013 -0.00299 2.08735 A25 2.04354 0.00212 0.00527 0.00384 0.00899 2.05253 A26 2.15775 0.00205 -0.00082 0.01139 0.01055 2.16830 A27 2.08173 -0.00417 -0.00445 -0.01546 -0.01985 2.06188 A28 2.07212 0.00409 0.00562 0.01480 0.02036 2.09248 A29 2.03720 -0.00552 -0.00518 -0.02457 -0.02989 2.00731 A30 2.17386 0.00143 -0.00043 0.00987 0.00929 2.18315 A31 2.11667 0.00457 -0.01304 0.05762 0.04379 2.16046 A32 2.07371 -0.01704 -0.04120 -0.02046 -0.06243 2.01128 A33 2.09271 0.01245 0.05422 -0.03804 0.01543 2.10814 A34 2.05088 -0.03050 -0.04675 -0.17137 -0.21812 1.83277 D1 -0.00266 -0.00020 -0.00030 -0.01154 -0.01193 -0.01459 D2 3.13486 -0.00008 -0.00002 -0.00515 -0.00518 3.12969 D3 -3.13801 -0.00015 -0.00029 -0.00771 -0.00806 3.13711 D4 -0.00049 -0.00002 -0.00000 -0.00131 -0.00131 -0.00179 D5 0.01462 -0.00012 -0.00030 -0.00613 -0.00656 0.00807 D6 -3.12493 -0.00000 -0.00012 0.00169 0.00168 -3.12325 D7 -3.13323 -0.00018 -0.00029 -0.00998 -0.01042 3.13954 D8 0.01041 -0.00005 -0.00011 -0.00216 -0.00218 0.00822 D9 -0.02525 0.00057 0.00114 0.02645 0.02749 0.00224 D10 3.10738 0.00071 0.00144 0.03619 0.03786 -3.13795 D11 3.12039 0.00045 0.00085 0.02008 0.02077 3.14116 D12 -0.03016 0.00059 0.00114 0.02983 0.03113 0.00097 D13 0.00592 -0.00003 -0.00018 0.00095 0.00081 0.00673 D14 -3.13869 -0.00007 -0.00015 -0.00497 -0.00526 3.13923 D15 -3.13881 0.00008 0.00008 0.00730 0.00747 -3.13134 D16 -0.00024 0.00004 0.00011 0.00137 0.00140 0.00116 D17 0.00015 0.00029 0.00054 0.01607 0.01659 0.01674 D18 3.13016 0.00037 0.00073 0.02150 0.02227 -3.13075 D19 -3.13829 0.00018 0.00027 0.00970 0.00995 -3.12835 D20 -0.00829 0.00026 0.00046 0.01513 0.01563 0.00734 D21 -3.13457 0.00004 -0.00011 0.00678 0.00674 -3.12782 D22 0.00064 0.00014 0.00016 0.00956 0.00971 0.01035 D23 0.00494 -0.00008 -0.00028 -0.00116 -0.00130 0.00364 D24 3.14015 0.00002 -0.00001 0.00162 0.00166 -3.14138 D25 0.03925 -0.00052 -0.00118 -0.02233 -0.02340 0.01584 D26 -3.12162 -0.00076 -0.00138 -0.03640 -0.03780 3.12376 D27 -3.09290 -0.00073 -0.00160 -0.03293 -0.03427 -3.12717 D28 0.02942 -0.00097 -0.00180 -0.04699 -0.04866 -0.01925 D29 3.13678 -0.00019 -0.00022 -0.01609 -0.01645 3.12033 D30 0.00153 -0.00028 -0.00048 -0.01882 -0.01937 -0.01785 D31 -0.00173 -0.00016 -0.00028 -0.01012 -0.01055 -0.01228 D32 -3.13698 -0.00026 -0.00054 -0.01284 -0.01347 3.13274 D33 -0.01343 -0.00025 -0.00025 -0.01450 -0.01477 -0.02820 D34 3.12392 0.00028 0.00067 0.01186 0.01227 3.13619 D35 3.14009 -0.00042 -0.00060 -0.02043 -0.02087 3.11921 D36 -0.00575 0.00011 0.00031 0.00593 0.00617 0.00042 D37 -0.02680 0.00013 0.00043 0.00435 0.00486 -0.02194 D38 3.13319 0.00029 0.00059 0.01747 0.01803 -3.13197 D39 3.10841 0.00025 0.00074 0.00716 0.00786 3.11627 D40 -0.01478 0.00042 0.00089 0.02029 0.02103 0.00624 D41 -3.10145 0.00006 -0.00036 0.01038 0.01002 -3.09143 D42 0.04474 -0.00049 -0.00134 -0.01811 -0.01983 0.02491 D43 0.02046 -0.00011 -0.00046 -0.00377 -0.00414 0.01633 D44 -3.11652 -0.00067 -0.00144 -0.03226 -0.03399 3.13267 D45 0.61294 -0.00262 -0.00500 -0.10794 -0.11293 0.50001 D46 -2.51416 -0.00119 -0.00399 -0.03696 -0.04057 -2.55473 D47 -2.53317 -0.00206 -0.00400 -0.07987 -0.08425 -2.61743 D48 0.62291 -0.00063 -0.00299 -0.00889 -0.01189 0.61102 D49 -3.07885 -0.00192 -0.00268 -0.06452 -0.06676 3.13757 D50 0.07702 -0.00045 -0.00124 0.00465 0.00297 0.07999 Item Value Threshold Converged? Maximum Force 0.053996 0.002500 NO RMS Force 0.009932 0.001667 NO Maximum Displacement 0.224014 0.010000 NO RMS Displacement 0.043398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.175625 0.000000 3 C 5.042004 1.412923 0.000000 4 C 5.505753 4.862701 5.068323 0.000000 5 C 6.270483 1.374740 2.409575 3.727030 0.000000 6 C 3.772050 2.428026 1.378220 4.255517 2.799936 7 C 5.946608 3.727005 4.223136 1.375946 2.467582 8 C 4.199830 5.074941 4.880549 1.407614 4.227246 9 C 5.293681 2.432336 2.804329 2.430810 1.419727 10 C 3.888815 2.840534 2.439668 2.835920 2.471049 11 C 3.173425 4.278381 3.779766 2.434543 3.770293 12 C 1.835674 5.305290 4.468999 3.742398 5.060630 13 O 2.211043 6.414096 5.599992 4.207610 6.090430 14 O 0.966925 5.276556 4.212436 4.746050 5.327861 15 H 7.149334 1.084913 2.171141 5.824669 2.137347 16 H 5.352834 2.167095 1.084717 6.128483 3.389429 17 H 6.343866 5.825807 6.126120 1.084341 4.604825 18 H 7.296943 2.137315 3.398559 4.052833 1.085158 19 H 2.979028 3.399731 2.123886 4.914597 3.880044 20 H 7.023978 4.055656 4.843494 2.137858 2.685187 21 H 4.228082 6.134166 5.847903 2.162763 5.310540 6 7 8 9 10 6 C 0.000000 7 C 3.747873 0.000000 8 C 3.769215 2.410836 0.000000 9 C 2.446607 1.418918 2.807631 0.000000 10 C 1.421683 2.469642 2.442698 1.438586 0.000000 11 C 2.528771 2.818303 1.382755 2.468517 1.439205 12 C 3.091570 4.295130 2.417333 3.870235 2.592733 13 O 4.230742 5.022027 2.813608 4.828700 3.665363 14 O 2.911346 5.069309 3.530864 4.361667 2.964744 15 H 3.406324 4.602918 6.132220 3.416851 3.925391 16 H 2.130680 5.307790 5.848634 3.889028 3.416843 17 H 5.339797 2.139630 2.159967 3.416224 3.920157 18 H 3.885045 2.681423 4.843381 2.162742 3.448151 19 H 1.080428 4.632361 4.148778 3.432896 2.171169 20 H 4.609217 1.085415 3.397796 2.164696 3.448824 21 H 4.647763 3.389637 1.083428 3.890998 3.419110 11 12 13 14 15 11 C 0.000000 12 C 1.482579 0.000000 13 O 2.389934 1.223354 0.000000 14 O 2.376575 1.329919 2.220548 0.000000 15 H 5.363277 6.368628 7.480396 6.270494 0.000000 16 H 4.656066 5.111685 6.220236 4.635350 2.497132 17 H 3.407055 4.577033 4.843504 5.650921 6.736378 18 H 4.629305 6.001092 6.977924 6.349030 2.466576 19 H 2.779380 2.779355 3.861257 2.259383 4.286787 20 H 3.903706 5.379847 6.080352 6.136251 4.746720 21 H 2.125661 2.557808 2.486899 3.765930 7.199069 16 17 18 19 20 16 H 0.000000 17 H 7.193812 0.000000 18 H 4.292154 4.746524 0.000000 19 H 2.433122 5.983853 4.965152 0.000000 20 H 5.910759 2.469042 2.440574 5.567749 0.000000 21 H 6.767077 2.484143 5.909032 4.850988 4.289563 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.005255 -2.168277 0.469576 2 6 0 3.034403 -0.998644 -0.071574 3 6 0 1.995820 -1.954516 -0.134873 4 6 0 -0.250218 2.583420 0.089495 5 6 0 2.723518 0.338357 0.003835 6 6 0 0.673832 -1.566012 -0.104845 7 6 0 1.057990 2.157020 0.090120 8 6 0 -1.296968 1.643838 0.035861 9 6 0 1.372777 0.774812 0.028983 10 6 0 0.310684 -0.194617 -0.012187 11 6 0 -1.046389 0.284381 0.002730 12 6 0 -2.253845 -0.574560 -0.045351 13 8 0 -3.315663 -0.228176 -0.544506 14 8 0 -2.147993 -1.737720 0.590683 15 1 0 4.071083 -1.317889 -0.091914 16 1 0 2.237761 -3.009537 -0.205628 17 1 0 -0.481923 3.642056 0.126870 18 1 0 3.513655 1.081483 0.035688 19 1 0 -0.095819 -2.322829 -0.151641 20 1 0 1.866588 2.880046 0.129219 21 1 0 -2.326464 1.981241 0.025259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3373966 0.7237570 0.4796922 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 721.9183732045 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.457761778 A.U. after 13 cycles Convg = 0.8417D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023408213 RMS 0.002720984 Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.79D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01731 0.01755 0.01818 0.01850 0.01901 Eigenvalues --- 0.01917 0.01938 0.01942 0.01966 0.02006 Eigenvalues --- 0.02026 0.02043 0.02049 0.02060 0.02065 Eigenvalues --- 0.02085 0.02825 0.03994 0.15541 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16615 0.21982 0.22077 0.22564 0.23448 Eigenvalues --- 0.24224 0.24678 0.24986 0.25011 0.26737 Eigenvalues --- 0.36621 0.38932 0.39833 0.41056 0.41330 Eigenvalues --- 0.42643 0.43380 0.43631 0.43764 0.43809 Eigenvalues --- 0.43857 0.43928 0.43954 0.44105 0.44220 Eigenvalues --- 0.44395 0.45134 0.45331 0.46520 0.69948 Eigenvalues --- 0.84959 0.997251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.93748 0.22644 -0.16392 Cosine: 0.926 > 0.840 Length: 0.884 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02430481 RMS(Int)= 0.00087933 Iteration 2 RMS(Cart)= 0.00106044 RMS(Int)= 0.00024242 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00024242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.82722 0.00947 0.01328 0.00241 0.01569 1.84292 R2 2.67004 0.00048 0.00144 0.00019 0.00164 2.67167 R3 2.59788 0.00061 -0.00252 0.00182 -0.00070 2.59718 R4 2.05019 0.00110 0.00834 -0.00354 0.00480 2.05499 R5 2.60446 0.00006 -0.00221 0.00055 -0.00166 2.60280 R6 2.04982 0.00136 0.00808 -0.00268 0.00540 2.05522 R7 2.60016 -0.00045 -0.00170 -0.00120 -0.00290 2.59726 R8 2.66000 0.00100 0.00040 0.00227 0.00267 2.66267 R9 2.04911 0.00125 0.00807 -0.00295 0.00512 2.05423 R10 2.68290 0.00059 0.00008 0.00169 0.00176 2.68466 R11 2.05065 0.00152 0.00801 -0.00225 0.00576 2.05641 R12 2.68659 0.00088 -0.00081 0.00333 0.00252 2.68911 R13 2.04171 0.00108 0.00868 -0.00430 0.00439 2.04610 R14 2.68137 0.00077 0.00040 0.00179 0.00219 2.68356 R15 2.05114 0.00140 0.00812 -0.00265 0.00548 2.05661 R16 2.61303 0.00250 -0.00330 0.00658 0.00327 2.61630 R17 2.04738 0.00094 0.00780 -0.00348 0.00432 2.05170 R18 2.71853 -0.00026 0.00060 -0.00116 -0.00056 2.71797 R19 2.71970 -0.00091 -0.00012 -0.00102 -0.00113 2.71857 R20 2.80167 0.00618 0.00884 0.00887 0.01771 2.81938 R21 2.31180 -0.00651 0.00629 -0.01621 -0.00992 2.30189 R22 2.51318 0.02341 0.01525 0.01448 0.02973 2.54291 A1 2.08769 0.00004 0.00021 -0.00022 -0.00001 2.08768 A2 2.09725 -0.00034 0.00040 -0.00251 -0.00212 2.09512 A3 2.09821 0.00030 -0.00061 0.00279 0.00218 2.10038 A4 2.10993 -0.00003 0.00082 -0.00033 0.00048 2.11041 A5 2.09090 -0.00030 0.00013 -0.00254 -0.00241 2.08850 A6 2.08236 0.00033 -0.00095 0.00288 0.00192 2.08428 A7 2.09461 -0.00103 0.00074 -0.00495 -0.00422 2.09039 A8 2.10099 0.00063 -0.00048 0.00380 0.00333 2.10431 A9 2.08758 0.00040 -0.00026 0.00114 0.00089 2.08848 A10 2.11193 0.00018 -0.00040 0.00183 0.00143 2.11335 A11 2.09782 0.00076 0.00008 0.00620 0.00627 2.10409 A12 2.07340 -0.00094 0.00033 -0.00800 -0.00767 2.06573 A13 2.11572 -0.00034 -0.00113 -0.00061 -0.00175 2.11397 A14 2.07704 0.00134 0.00072 0.00941 0.01013 2.08716 A15 2.09043 -0.00100 0.00041 -0.00881 -0.00840 2.08203 A16 2.10922 0.00056 -0.00047 0.00338 0.00291 2.11213 A17 2.09657 0.00058 0.00015 0.00525 0.00541 2.10197 A18 2.07736 -0.00114 0.00032 -0.00862 -0.00830 2.06906 A19 2.12047 -0.00018 0.00003 -0.00044 -0.00042 2.12005 A20 2.09337 0.00059 0.00068 0.00430 0.00498 2.09836 A21 2.06933 -0.00041 -0.00072 -0.00385 -0.00457 2.06476 A22 2.10749 -0.00043 0.00093 -0.00104 -0.00011 2.10738 A23 2.08834 -0.00053 -0.00036 -0.00254 -0.00290 2.08544 A24 2.08735 0.00096 -0.00057 0.00357 0.00300 2.09035 A25 2.05253 0.00068 0.00085 0.00208 0.00291 2.05544 A26 2.16830 0.00040 -0.00088 0.00419 0.00331 2.17161 A27 2.06188 -0.00108 0.00005 -0.00608 -0.00603 2.05585 A28 2.09248 0.00077 0.00023 0.00434 0.00457 2.09704 A29 2.00731 -0.00014 0.00048 -0.00360 -0.00312 2.00419 A30 2.18315 -0.00062 -0.00070 -0.00062 -0.00132 2.18183 A31 2.16046 -0.00073 -0.00622 0.01186 0.00423 2.16469 A32 2.01128 -0.00087 -0.00712 0.00443 -0.00409 2.00719 A33 2.10814 0.00184 0.01354 -0.00905 0.00309 2.11123 A34 1.83277 0.00245 0.00113 -0.00105 0.00008 1.83285 D1 -0.01459 0.00020 0.00067 0.00794 0.00859 -0.00600 D2 3.12969 0.00012 0.00032 0.00474 0.00506 3.13475 D3 3.13711 0.00003 0.00043 0.00049 0.00091 3.13802 D4 -0.00179 -0.00006 0.00008 -0.00271 -0.00262 -0.00441 D5 0.00807 -0.00015 0.00033 -0.00717 -0.00685 0.00122 D6 -3.12325 -0.00024 -0.00014 -0.01086 -0.01102 -3.13427 D7 3.13954 0.00003 0.00057 0.00025 0.00083 3.14037 D8 0.00822 -0.00007 0.00011 -0.00345 -0.00334 0.00488 D9 0.00224 -0.00007 -0.00141 -0.00036 -0.00178 0.00046 D10 -3.13795 0.00004 -0.00198 0.00565 0.00370 -3.13425 D11 3.14116 0.00001 -0.00107 0.00282 0.00173 -3.14030 D12 0.00097 0.00012 -0.00164 0.00883 0.00721 0.00819 D13 0.00673 -0.00009 -0.00010 -0.00288 -0.00298 0.00374 D14 3.13923 -0.00003 0.00029 -0.00160 -0.00130 3.13793 D15 -3.13134 -0.00009 -0.00045 -0.00229 -0.00274 -3.13408 D16 0.00116 -0.00003 -0.00006 -0.00101 -0.00106 0.00010 D17 0.01674 0.00012 -0.00089 0.00786 0.00696 0.02370 D18 -3.13075 0.00011 -0.00120 0.00781 0.00661 -3.12415 D19 -3.12835 0.00012 -0.00055 0.00727 0.00672 -3.12162 D20 0.00734 0.00011 -0.00085 0.00722 0.00637 0.01371 D21 -3.12782 0.00000 -0.00045 0.00161 0.00118 -3.12664 D22 0.01035 -0.00004 -0.00057 -0.00095 -0.00150 0.00885 D23 0.00364 0.00010 0.00001 0.00534 0.00534 0.00897 D24 -3.14138 0.00006 -0.00011 0.00277 0.00266 -3.13872 D25 0.01584 -0.00010 0.00115 -0.00755 -0.00641 0.00944 D26 3.12376 0.00005 0.00199 -0.00076 0.00125 3.12502 D27 -3.12717 -0.00021 0.00171 -0.01359 -0.01186 -3.13902 D28 -0.01925 -0.00006 0.00256 -0.00680 -0.00420 -0.02344 D29 3.12033 -0.00001 0.00097 -0.00310 -0.00214 3.11819 D30 -0.01785 0.00003 0.00108 -0.00053 0.00056 -0.01729 D31 -0.01228 -0.00007 0.00058 -0.00444 -0.00386 -0.01613 D32 3.13274 -0.00003 0.00070 -0.00187 -0.00116 3.13158 D33 -0.02820 -0.00015 0.00086 -0.00936 -0.00851 -0.03671 D34 3.13619 -0.00030 -0.00059 -0.01483 -0.01542 3.12077 D35 3.11921 -0.00015 0.00114 -0.00933 -0.00820 3.11102 D36 0.00042 -0.00030 -0.00030 -0.01481 -0.01511 -0.01469 D37 -0.02194 0.00016 -0.00019 0.00820 0.00802 -0.01392 D38 -3.13197 -0.00001 -0.00097 0.00164 0.00071 -3.13126 D39 3.11627 0.00012 -0.00029 0.00566 0.00536 3.12163 D40 0.00624 -0.00005 -0.00108 -0.00090 -0.00195 0.00429 D41 -3.09143 -0.00008 -0.00072 -0.00124 -0.00197 -3.09340 D42 0.02491 0.00009 0.00088 0.00478 0.00567 0.03059 D43 0.01633 0.00010 0.00013 0.00573 0.00585 0.02217 D44 3.13267 0.00028 0.00174 0.01176 0.01349 -3.13702 D45 0.50001 0.00057 0.00572 -0.00177 0.00411 0.50412 D46 -2.55473 -0.00258 0.00147 -0.09634 -0.09503 -2.64976 D47 -2.61743 0.00038 0.00420 -0.00764 -0.00328 -2.62070 D48 0.61102 -0.00276 -0.00006 -0.10221 -0.10241 0.50860 D49 3.13757 0.00060 0.00346 0.02293 0.02605 -3.11957 D50 0.07999 -0.00231 -0.00052 -0.06967 -0.06985 0.01014 Item Value Threshold Converged? Maximum Force 0.023408 0.002500 NO RMS Force 0.002721 0.001667 NO Maximum Displacement 0.099094 0.010000 NO RMS Displacement 0.024310 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.150426 0.000000 3 C 5.003934 1.413789 0.000000 4 C 5.547015 4.865747 5.074217 0.000000 5 C 6.260570 1.374370 2.410001 3.728576 0.000000 6 C 3.739881 2.428356 1.377343 4.264376 2.800688 7 C 5.967830 3.729043 4.226572 1.374409 2.469323 8 C 4.243976 5.075833 4.883899 1.409026 4.226278 9 C 5.296155 2.433813 2.806579 2.432497 1.420660 10 C 3.885931 2.839253 2.438873 2.843342 2.469509 11 C 3.198458 4.276286 3.779976 2.437002 3.766054 12 C 1.855205 5.311968 4.476098 3.751706 5.065898 13 O 2.227409 6.417883 5.603303 4.219990 6.094582 14 O 0.975229 5.238504 4.159259 4.781160 5.306209 15 H 7.121433 1.087453 2.172722 5.830092 2.140439 16 H 5.305943 2.168752 1.087576 6.138068 3.391490 17 H 6.395054 5.831720 6.134864 1.087051 4.609617 18 H 7.291986 2.143298 3.404329 4.046745 1.088207 19 H 2.919643 3.406248 2.131201 4.918583 3.883297 20 H 7.047075 4.050035 4.841209 2.142149 2.679622 21 H 4.280116 6.135814 5.850265 2.168966 5.311754 6 7 8 9 10 6 C 0.000000 7 C 3.752872 0.000000 8 C 3.775302 2.407799 0.000000 9 C 2.449643 1.420079 2.805782 0.000000 10 C 1.423016 2.472542 2.446889 1.438288 0.000000 11 C 2.531629 2.814403 1.384488 2.463284 1.438607 12 C 3.099607 4.300251 2.424380 3.874807 2.599670 13 O 4.234360 5.028888 2.822531 4.832725 3.669436 14 O 2.860253 5.082379 3.570486 4.353387 2.948716 15 H 3.407941 4.607837 6.135685 3.421341 3.926632 16 H 2.133434 5.314098 5.856467 3.894138 3.420011 17 H 5.351398 2.142503 2.164021 3.421345 3.930280 18 H 3.888836 2.676434 4.837403 2.161262 3.446875 19 H 1.082749 4.634076 4.148656 3.434277 2.169096 20 H 4.610889 1.088312 3.400588 2.162920 3.450340 21 H 4.651714 3.391245 1.085713 3.891373 3.422351 11 12 13 14 15 11 C 0.000000 12 C 1.491952 0.000000 13 O 2.396596 1.218106 0.000000 14 O 2.394549 1.345651 2.231878 0.000000 15 H 5.363725 6.377543 7.486518 6.230865 0.000000 16 H 4.661344 5.123155 6.227379 4.575235 2.496429 17 H 3.412431 4.587873 4.858987 5.696143 6.744567 18 H 4.622845 6.005290 6.981603 6.333122 2.476943 19 H 2.776730 2.777661 3.854757 2.174885 4.295445 20 H 3.902677 5.388096 6.092571 6.150356 4.742826 21 H 2.126249 2.557026 2.488040 3.814686 7.203502 16 17 18 19 20 16 H 0.000000 17 H 7.206131 0.000000 18 H 4.299820 4.742532 0.000000 19 H 2.446174 5.990276 4.971483 0.000000 20 H 5.910486 2.478527 2.424775 5.568205 0.000000 21 H 6.773518 2.493589 5.906131 4.846452 4.298859 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.984262 -2.211983 0.419798 2 6 0 3.026554 -1.006755 -0.075433 3 6 0 1.983598 -1.959981 -0.124461 4 6 0 -0.239206 2.596612 0.085947 5 6 0 2.720928 0.331184 -0.001924 6 6 0 0.663825 -1.567230 -0.092517 7 6 0 1.064015 2.160017 0.085042 8 6 0 -1.290778 1.660243 0.033384 9 6 0 1.371642 0.774864 0.027245 10 6 0 0.307495 -0.192032 -0.009850 11 6 0 -1.044966 0.297982 0.008290 12 6 0 -2.266179 -0.558645 -0.019084 13 8 0 -3.327754 -0.216796 -0.508962 14 8 0 -2.119124 -1.776570 0.533918 15 1 0 4.063696 -1.332903 -0.098199 16 1 0 2.224549 -3.018559 -0.189097 17 1 0 -0.466293 3.659020 0.123368 18 1 0 3.511493 1.078313 0.029702 19 1 0 -0.117661 -2.315969 -0.124352 20 1 0 1.884610 2.873941 0.121925 21 1 0 -2.322658 1.997498 0.017372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3280295 0.7276154 0.4785499 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 721.3359663270 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.458635230 A.U. after 13 cycles Convg = 0.5788D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010139274 RMS 0.001337163 Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.73D-01 RLast= 1.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01690 0.01744 0.01756 0.01837 0.01851 Eigenvalues --- 0.01903 0.01924 0.01942 0.01944 0.01967 Eigenvalues --- 0.02007 0.02027 0.02043 0.02050 0.02060 Eigenvalues --- 0.02066 0.03900 0.05148 0.15063 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.16645 0.21605 0.22034 0.22548 0.23064 Eigenvalues --- 0.23590 0.24636 0.25020 0.26472 0.26718 Eigenvalues --- 0.36032 0.38085 0.39800 0.40982 0.41376 Eigenvalues --- 0.42637 0.43383 0.43630 0.43764 0.43812 Eigenvalues --- 0.43858 0.43930 0.43952 0.44109 0.44217 Eigenvalues --- 0.44479 0.45162 0.45214 0.47780 0.62357 Eigenvalues --- 0.81884 0.997101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.759 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92876 0.07124 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02870753 RMS(Int)= 0.00104879 Iteration 2 RMS(Cart)= 0.00107901 RMS(Int)= 0.00017129 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00017129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84292 0.00126 -0.00112 0.01574 0.01463 1.85754 R2 2.67167 -0.00033 -0.00012 0.00080 0.00068 2.67236 R3 2.59718 -0.00007 0.00005 -0.00191 -0.00186 2.59532 R4 2.05499 -0.00065 -0.00034 0.00405 0.00371 2.05870 R5 2.60280 0.00054 0.00012 -0.00110 -0.00099 2.60182 R6 2.05522 -0.00057 -0.00038 0.00465 0.00426 2.05949 R7 2.59726 0.00018 0.00021 -0.00294 -0.00273 2.59452 R8 2.66267 -0.00050 -0.00019 0.00099 0.00080 2.66347 R9 2.05423 -0.00067 -0.00036 0.00421 0.00384 2.05807 R10 2.68466 0.00012 -0.00013 0.00180 0.00167 2.68633 R11 2.05641 -0.00050 -0.00041 0.00507 0.00466 2.06108 R12 2.68911 0.00086 -0.00018 0.00406 0.00389 2.69300 R13 2.04610 -0.00148 -0.00031 0.00183 0.00151 2.04761 R14 2.68356 -0.00044 -0.00016 0.00091 0.00075 2.68431 R15 2.05661 -0.00050 -0.00039 0.00485 0.00446 2.06107 R16 2.61630 0.00086 -0.00023 0.00294 0.00271 2.61901 R17 2.05170 -0.00057 -0.00031 0.00374 0.00343 2.05513 R18 2.71797 0.00066 0.00004 0.00159 0.00163 2.71960 R19 2.71857 0.00145 0.00008 0.00321 0.00329 2.72187 R20 2.81938 0.00136 -0.00126 0.01890 0.01764 2.83702 R21 2.30189 -0.00181 0.00071 -0.01005 -0.00934 2.29255 R22 2.54291 0.01014 -0.00212 0.03578 0.03366 2.57657 A1 2.08768 -0.00019 0.00000 -0.00133 -0.00133 2.08635 A2 2.09512 0.00003 0.00015 -0.00132 -0.00117 2.09396 A3 2.10038 0.00017 -0.00015 0.00265 0.00250 2.10288 A4 2.11041 0.00034 -0.00003 0.00207 0.00204 2.11245 A5 2.08850 -0.00030 0.00017 -0.00337 -0.00320 2.08529 A6 2.08428 -0.00005 -0.00014 0.00130 0.00116 2.08544 A7 2.09039 -0.00038 0.00030 -0.00516 -0.00487 2.08552 A8 2.10431 0.00019 -0.00024 0.00374 0.00350 2.10781 A9 2.08848 0.00019 -0.00006 0.00143 0.00137 2.08985 A10 2.11335 -0.00002 -0.00010 0.00111 0.00101 2.11437 A11 2.10409 -0.00003 -0.00045 0.00534 0.00489 2.10898 A12 2.06573 0.00005 0.00055 -0.00645 -0.00590 2.05982 A13 2.11397 0.00024 0.00012 -0.00040 -0.00027 2.11370 A14 2.08716 -0.00024 -0.00072 0.00756 0.00684 2.09400 A15 2.08203 0.00001 0.00060 -0.00717 -0.00658 2.07546 A16 2.11213 0.00014 -0.00021 0.00265 0.00245 2.11458 A17 2.10197 0.00006 -0.00039 0.00541 0.00503 2.10700 A18 2.06906 -0.00020 0.00059 -0.00806 -0.00747 2.06159 A19 2.12005 0.00070 0.00003 0.00257 0.00260 2.12265 A20 2.09836 -0.00033 -0.00035 0.00355 0.00320 2.10155 A21 2.06476 -0.00037 0.00033 -0.00611 -0.00579 2.05897 A22 2.10738 -0.00160 0.00001 -0.00582 -0.00581 2.10157 A23 2.08544 0.00076 0.00021 0.00045 0.00066 2.08610 A24 2.09035 0.00084 -0.00021 0.00535 0.00513 2.09549 A25 2.05544 -0.00113 -0.00021 -0.00192 -0.00212 2.05332 A26 2.17161 0.00212 -0.00024 0.01059 0.01035 2.18196 A27 2.05585 -0.00099 0.00043 -0.00877 -0.00834 2.04752 A28 2.09704 -0.00030 -0.00033 0.00329 0.00297 2.10001 A29 2.00419 -0.00342 0.00022 -0.01689 -0.01667 1.98752 A30 2.18183 0.00372 0.00009 0.01364 0.01374 2.19557 A31 2.16469 -0.00147 -0.00030 -0.00123 -0.00254 2.16215 A32 2.00719 0.00155 0.00029 0.00042 -0.00031 2.00689 A33 2.11123 -0.00003 -0.00022 0.00168 0.00044 2.11167 A34 1.83285 0.00084 -0.00001 -0.00261 -0.00261 1.83023 D1 -0.00600 -0.00007 -0.00061 0.00201 0.00141 -0.00460 D2 3.13475 -0.00008 -0.00036 -0.00067 -0.00102 3.13372 D3 3.13802 0.00003 -0.00006 0.00152 0.00146 3.13948 D4 -0.00441 0.00002 0.00019 -0.00115 -0.00097 -0.00538 D5 0.00122 0.00007 0.00049 -0.00208 -0.00159 -0.00037 D6 -3.13427 0.00008 0.00078 -0.00358 -0.00281 -3.13708 D7 3.14037 -0.00003 -0.00006 -0.00160 -0.00165 3.13872 D8 0.00488 -0.00002 0.00024 -0.00310 -0.00287 0.00201 D9 0.00046 -0.00002 0.00013 -0.00138 -0.00125 -0.00080 D10 -3.13425 -0.00009 -0.00026 -0.00030 -0.00057 -3.13482 D11 -3.14030 -0.00001 -0.00012 0.00130 0.00118 -3.13912 D12 0.00819 -0.00008 -0.00051 0.00238 0.00186 0.01004 D13 0.00374 0.00010 0.00021 0.00260 0.00281 0.00656 D14 3.13793 0.00009 0.00009 0.00275 0.00284 3.14077 D15 -3.13408 0.00000 0.00020 -0.00135 -0.00116 -3.13524 D16 0.00010 -0.00001 0.00008 -0.00120 -0.00112 -0.00102 D17 0.02370 -0.00013 -0.00050 -0.00048 -0.00098 0.02272 D18 -3.12415 -0.00009 -0.00047 0.00175 0.00129 -3.12286 D19 -3.12162 -0.00004 -0.00048 0.00344 0.00295 -3.11867 D20 0.01371 0.00001 -0.00045 0.00567 0.00522 0.01893 D21 -3.12664 0.00005 -0.00008 0.00466 0.00454 -3.12210 D22 0.00885 0.00003 0.00011 0.00153 0.00162 0.01047 D23 0.00897 0.00004 -0.00038 0.00616 0.00576 0.01474 D24 -3.13872 0.00002 -0.00019 0.00303 0.00284 -3.13588 D25 0.00944 0.00010 0.00046 0.00078 0.00123 0.01067 D26 3.12502 -0.00009 -0.00009 -0.00367 -0.00379 3.12123 D27 -3.13902 0.00018 0.00084 -0.00024 0.00061 -3.13841 D28 -0.02344 -0.00002 0.00030 -0.00469 -0.00441 -0.02785 D29 3.11819 -0.00005 0.00015 -0.00549 -0.00532 3.11287 D30 -0.01729 -0.00003 -0.00004 -0.00233 -0.00237 -0.01965 D31 -0.01613 -0.00004 0.00027 -0.00569 -0.00540 -0.02154 D32 3.13158 -0.00002 0.00008 -0.00253 -0.00245 3.12913 D33 -0.03671 0.00010 0.00061 -0.00207 -0.00146 -0.03817 D34 3.12077 0.00009 0.00110 -0.00501 -0.00389 3.11688 D35 3.11102 0.00005 0.00058 -0.00429 -0.00371 3.10731 D36 -0.01469 0.00004 0.00108 -0.00723 -0.00613 -0.02082 D37 -0.01392 -0.00011 -0.00057 -0.00083 -0.00138 -0.01530 D38 -3.13126 0.00002 -0.00005 0.00303 0.00296 -3.12830 D39 3.12163 -0.00014 -0.00038 -0.00396 -0.00433 3.11730 D40 0.00429 -0.00001 0.00014 -0.00011 0.00002 0.00431 D41 -3.09340 0.00016 0.00014 0.00653 0.00669 -3.08671 D42 0.03059 0.00009 -0.00040 0.00949 0.00911 0.03970 D43 0.02217 -0.00004 -0.00042 0.00218 0.00177 0.02394 D44 -3.13702 -0.00010 -0.00096 0.00513 0.00419 -3.13283 D45 0.50412 -0.00276 -0.00029 -0.10453 -0.10478 0.39934 D46 -2.64976 0.00146 0.00677 -0.02411 -0.01740 -2.66716 D47 -2.62070 -0.00272 0.00023 -0.10751 -0.10722 -2.72793 D48 0.50860 0.00149 0.00730 -0.02709 -0.01984 0.48876 D49 -3.11957 -0.00235 -0.00186 -0.06344 -0.06533 3.09828 D50 0.01014 0.00171 0.00498 0.01426 0.01927 0.02941 Item Value Threshold Converged? Maximum Force 0.010139 0.002500 NO RMS Force 0.001337 0.001667 YES Maximum Displacement 0.140442 0.010000 NO RMS Displacement 0.028339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.224019 0.000000 3 C 5.087324 1.414150 0.000000 4 C 5.562570 4.866735 5.079227 0.000000 5 C 6.315655 1.373387 2.408536 3.726642 0.000000 6 C 3.816910 2.429620 1.376822 4.275257 2.801117 7 C 5.993693 3.726847 4.226152 1.372963 2.466344 8 C 4.252687 5.077066 4.889192 1.409450 4.223069 9 C 5.335882 2.434432 2.805834 2.433274 1.421544 10 C 3.931161 2.842131 2.440037 2.852726 2.471495 11 C 3.224761 4.280300 3.786877 2.440394 3.765232 12 C 1.874271 5.342273 4.512479 3.753150 5.085542 13 O 2.242265 6.464585 5.665445 4.189834 6.118757 14 O 0.982969 5.282380 4.204497 4.806211 5.342713 15 H 7.200487 1.089417 2.173956 5.832016 2.142695 16 H 5.403073 2.168959 1.089833 6.146430 3.391027 17 H 6.403078 5.833873 6.141492 1.089085 4.609409 18 H 7.342432 2.147409 3.407369 4.035423 1.090675 19 H 3.006639 3.410573 2.135548 4.928409 3.884595 20 H 7.074578 4.037294 4.832525 2.145836 2.667323 21 H 4.266085 6.138052 5.855675 2.172798 5.310262 6 7 8 9 10 6 C 0.000000 7 C 3.757026 0.000000 8 C 3.785509 2.403517 0.000000 9 C 2.450568 1.420478 2.801788 0.000000 10 C 1.425072 2.477311 2.451731 1.439153 0.000000 11 C 2.541867 2.812120 1.385921 2.459294 1.440350 12 C 3.136969 4.305080 2.420537 3.886561 2.618792 13 O 4.295208 5.015634 2.787178 4.842008 3.695250 14 O 2.903254 5.108668 3.588858 4.382266 2.977792 15 H 3.410083 4.607301 6.138421 3.424691 3.931451 16 H 2.135543 5.315884 5.866434 3.895634 3.423977 17 H 5.364312 2.145000 2.166923 3.425018 3.941681 18 H 3.891675 2.665928 4.827344 2.160338 3.448584 19 H 1.083550 4.636919 4.158001 3.433742 2.167515 20 H 4.609939 1.090671 3.401508 2.160494 3.453163 21 H 4.660925 3.390707 1.087529 3.889118 3.425835 11 12 13 14 15 11 C 0.000000 12 C 1.501286 0.000000 13 O 2.399236 1.213165 0.000000 14 O 2.417053 1.363462 2.243691 0.000000 15 H 5.369694 6.410656 7.538234 6.277370 0.000000 16 H 4.673146 5.167186 6.305499 4.625108 2.494760 17 H 3.417761 4.586413 4.816352 5.719684 6.747189 18 H 4.618388 6.019988 6.995185 6.368279 2.485138 19 H 2.785244 2.816165 3.927205 2.214290 4.301072 20 H 3.902658 5.395314 6.081540 6.178153 4.730143 21 H 2.125401 2.537496 2.416022 3.819538 7.207396 16 17 18 19 20 16 H 0.000000 17 H 7.215976 0.000000 18 H 4.304013 4.731396 0.000000 19 H 2.454710 6.002338 4.975192 0.000000 20 H 5.902826 2.487311 2.400859 5.567507 0.000000 21 H 6.783722 2.500265 5.898170 4.854007 4.305193 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.030011 -2.216949 0.436310 2 6 0 3.049389 -0.980787 -0.064902 3 6 0 2.019018 -1.947477 -0.125443 4 6 0 -0.254110 2.590148 0.078007 5 6 0 2.724343 0.351294 0.013179 6 6 0 0.693797 -1.574813 -0.101944 7 6 0 1.049772 2.160327 0.091071 8 6 0 -1.296232 1.643303 0.014632 9 6 0 1.368257 0.777196 0.033854 10 6 0 0.316079 -0.203469 -0.014917 11 6 0 -1.040179 0.281435 -0.008363 12 6 0 -2.276937 -0.568911 -0.043008 13 8 0 -3.354247 -0.179815 -0.442728 14 8 0 -2.136581 -1.811942 0.499399 15 1 0 4.092333 -1.295081 -0.082718 16 1 0 2.278070 -3.003797 -0.194835 17 1 0 -0.490966 3.652479 0.116198 18 1 0 3.501919 1.114877 0.056653 19 1 0 -0.081866 -2.330294 -0.142892 20 1 0 1.871785 2.875561 0.138994 21 1 0 -2.333830 1.967781 -0.014075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3336587 0.7197563 0.4744853 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 719.7427815690 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.458948581 A.U. after 13 cycles Convg = 0.5140D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006092083 RMS 0.001183112 Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.93D-01 RLast= 1.77D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01345 0.01735 0.01758 0.01828 0.01849 Eigenvalues --- 0.01905 0.01923 0.01943 0.01944 0.01969 Eigenvalues --- 0.02008 0.02027 0.02046 0.02050 0.02060 Eigenvalues --- 0.02068 0.03983 0.05884 0.15091 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16014 Eigenvalues --- 0.16333 0.21977 0.22099 0.22591 0.23509 Eigenvalues --- 0.23738 0.24621 0.25081 0.26601 0.29314 Eigenvalues --- 0.37077 0.39639 0.39947 0.41331 0.42340 Eigenvalues --- 0.43192 0.43614 0.43763 0.43805 0.43852 Eigenvalues --- 0.43932 0.43951 0.44005 0.44207 0.44459 Eigenvalues --- 0.44791 0.45111 0.45656 0.47806 0.62834 Eigenvalues --- 0.81011 0.997941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.793 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.66630 0.33370 Cosine: 0.793 > 0.500 Length: 1.262 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01539087 RMS(Int)= 0.00015518 Iteration 2 RMS(Cart)= 0.00023248 RMS(Int)= 0.00004394 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004394 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.85754 -0.00609 -0.00488 -0.00227 -0.00715 1.85040 R2 2.67236 -0.00011 -0.00023 -0.00019 -0.00041 2.67194 R3 2.59532 0.00075 0.00062 0.00089 0.00151 2.59684 R4 2.05870 -0.00202 -0.00124 -0.00265 -0.00389 2.05481 R5 2.60182 0.00049 0.00033 0.00095 0.00128 2.60309 R6 2.05949 -0.00206 -0.00142 -0.00258 -0.00400 2.05548 R7 2.59452 0.00174 0.00091 0.00231 0.00322 2.59775 R8 2.66347 -0.00048 -0.00027 -0.00076 -0.00103 2.66244 R9 2.05807 -0.00210 -0.00128 -0.00278 -0.00406 2.05401 R10 2.68633 -0.00026 -0.00056 -0.00002 -0.00058 2.68575 R11 2.06108 -0.00212 -0.00156 -0.00256 -0.00412 2.05696 R12 2.69300 -0.00142 -0.00130 -0.00103 -0.00233 2.69067 R13 2.04761 -0.00135 -0.00051 -0.00251 -0.00302 2.04459 R14 2.68431 -0.00071 -0.00025 -0.00116 -0.00141 2.68290 R15 2.06107 -0.00203 -0.00149 -0.00246 -0.00394 2.05712 R16 2.61901 -0.00026 -0.00090 0.00077 -0.00014 2.61887 R17 2.05513 -0.00206 -0.00114 -0.00275 -0.00389 2.05124 R18 2.71960 -0.00062 -0.00055 -0.00040 -0.00094 2.71866 R19 2.72187 -0.00220 -0.00110 -0.00214 -0.00324 2.71863 R20 2.83702 -0.00424 -0.00589 -0.00208 -0.00796 2.82906 R21 2.29255 0.00280 0.00312 0.00002 0.00314 2.29569 R22 2.57657 -0.00293 -0.01123 0.00651 -0.00472 2.57185 A1 2.08635 0.00006 0.00044 -0.00000 0.00044 2.08679 A2 2.09396 0.00002 0.00039 -0.00018 0.00021 2.09417 A3 2.10288 -0.00008 -0.00083 0.00017 -0.00066 2.10222 A4 2.11245 -0.00014 -0.00068 0.00052 -0.00016 2.11229 A5 2.08529 0.00022 0.00107 -0.00016 0.00091 2.08620 A6 2.08544 -0.00009 -0.00039 -0.00035 -0.00074 2.08470 A7 2.08552 0.00037 0.00162 0.00018 0.00180 2.08732 A8 2.10781 -0.00024 -0.00117 -0.00012 -0.00129 2.10653 A9 2.08985 -0.00014 -0.00046 -0.00006 -0.00051 2.08933 A10 2.11437 -0.00057 -0.00034 -0.00139 -0.00173 2.11264 A11 2.10898 -0.00039 -0.00163 -0.00109 -0.00273 2.10625 A12 2.05982 0.00096 0.00197 0.00248 0.00445 2.06427 A13 2.11370 -0.00011 0.00009 -0.00034 -0.00025 2.11345 A14 2.09400 -0.00042 -0.00228 -0.00065 -0.00294 2.09107 A15 2.07546 0.00052 0.00219 0.00101 0.00320 2.07866 A16 2.11458 -0.00069 -0.00082 -0.00113 -0.00195 2.11263 A17 2.10700 -0.00015 -0.00168 -0.00008 -0.00176 2.10524 A18 2.06159 0.00085 0.00249 0.00122 0.00372 2.06530 A19 2.12265 -0.00037 -0.00087 0.00032 -0.00055 2.12210 A20 2.10155 -0.00021 -0.00107 -0.00079 -0.00185 2.09970 A21 2.05897 0.00058 0.00193 0.00047 0.00240 2.06138 A22 2.10157 0.00031 0.00194 -0.00191 0.00003 2.10160 A23 2.08610 0.00027 -0.00022 0.00157 0.00135 2.08744 A24 2.09549 -0.00058 -0.00171 0.00035 -0.00136 2.09412 A25 2.05332 0.00048 0.00071 -0.00038 0.00033 2.05365 A26 2.18196 -0.00200 -0.00345 -0.00086 -0.00431 2.17765 A27 2.04752 0.00152 0.00278 0.00123 0.00400 2.05152 A28 2.10001 -0.00025 -0.00099 -0.00073 -0.00173 2.09828 A29 1.98752 0.00221 0.00556 -0.00064 0.00493 1.99244 A30 2.19557 -0.00196 -0.00458 0.00142 -0.00316 2.19241 A31 2.16215 0.00194 0.00085 0.00207 0.00318 2.16533 A32 2.00689 -0.00193 0.00010 -0.00380 -0.00344 2.00344 A33 2.11167 0.00013 -0.00015 0.00165 0.00176 2.11344 A34 1.83023 -0.00014 0.00087 0.00084 0.00172 1.83195 D1 -0.00460 -0.00006 -0.00047 -0.00256 -0.00303 -0.00763 D2 3.13372 0.00001 0.00034 -0.00092 -0.00057 3.13315 D3 3.13948 -0.00002 -0.00049 0.00005 -0.00044 3.13904 D4 -0.00538 0.00006 0.00032 0.00169 0.00202 -0.00336 D5 -0.00037 0.00005 0.00053 0.00197 0.00250 0.00213 D6 -3.13708 0.00006 0.00094 0.00230 0.00324 -3.13384 D7 3.13872 0.00000 0.00055 -0.00065 -0.00010 3.13862 D8 0.00201 0.00002 0.00096 -0.00032 0.00064 0.00265 D9 -0.00080 0.00006 0.00042 0.00144 0.00185 0.00106 D10 -3.13482 0.00001 0.00019 -0.00101 -0.00081 -3.13563 D11 -3.13912 -0.00001 -0.00039 -0.00021 -0.00060 -3.13972 D12 0.01004 -0.00006 -0.00062 -0.00265 -0.00327 0.00677 D13 0.00656 -0.00001 -0.00094 0.00124 0.00031 0.00686 D14 3.14077 0.00002 -0.00095 0.00254 0.00159 -3.14082 D15 -3.13524 -0.00001 0.00039 -0.00089 -0.00051 -3.13575 D16 -0.00102 0.00002 0.00037 0.00040 0.00077 -0.00025 D17 0.02272 -0.00011 0.00033 -0.00570 -0.00538 0.01735 D18 -3.12286 -0.00010 -0.00043 -0.00426 -0.00470 -3.12756 D19 -3.11867 -0.00011 -0.00099 -0.00358 -0.00457 -3.12324 D20 0.01893 -0.00010 -0.00174 -0.00214 -0.00389 0.01504 D21 -3.12210 -0.00007 -0.00152 -0.00123 -0.00274 -3.12484 D22 0.01047 -0.00003 -0.00054 -0.00029 -0.00083 0.00964 D23 0.01474 -0.00009 -0.00192 -0.00156 -0.00348 0.01126 D24 -3.13588 -0.00004 -0.00095 -0.00062 -0.00157 -3.13745 D25 0.01067 -0.00004 -0.00041 0.00024 -0.00016 0.01050 D26 3.12123 0.00008 0.00126 -0.00010 0.00117 3.12240 D27 -3.13841 0.00001 -0.00020 0.00266 0.00246 -3.13596 D28 -0.02785 0.00012 0.00147 0.00231 0.00379 -0.02406 D29 3.11287 0.00010 0.00178 0.00222 0.00399 3.11686 D30 -0.01965 0.00006 0.00079 0.00127 0.00206 -0.01759 D31 -0.02154 0.00007 0.00180 0.00096 0.00275 -0.01878 D32 3.12913 0.00003 0.00082 0.00001 0.00083 3.12995 D33 -0.03817 0.00019 0.00049 0.00749 0.00798 -0.03019 D34 3.11688 0.00009 0.00130 0.00375 0.00503 3.12191 D35 3.10731 0.00018 0.00124 0.00609 0.00733 3.11464 D36 -0.02082 0.00009 0.00205 0.00235 0.00438 -0.01644 D37 -0.01530 0.00001 0.00046 -0.00083 -0.00037 -0.01568 D38 -3.12830 -0.00003 -0.00099 -0.00047 -0.00146 -3.12975 D39 3.11730 0.00006 0.00145 0.00010 0.00153 3.11883 D40 0.00431 0.00002 -0.00001 0.00045 0.00045 0.00475 D41 -3.08671 -0.00022 -0.00223 -0.00437 -0.00661 -3.09332 D42 0.03970 -0.00007 -0.00304 -0.00017 -0.00323 0.03647 D43 0.02394 -0.00012 -0.00059 -0.00474 -0.00533 0.01861 D44 -3.13283 0.00002 -0.00140 -0.00054 -0.00196 -3.13478 D45 0.39934 0.00048 0.03496 -0.04057 -0.00561 0.39372 D46 -2.66716 -0.00179 0.00580 -0.03933 -0.03352 -2.70067 D47 -2.72793 0.00036 0.03578 -0.04454 -0.00877 -2.73670 D48 0.48876 -0.00191 0.00662 -0.04329 -0.03667 0.45209 D49 3.09828 0.00131 0.02180 -0.00435 0.01746 3.11574 D50 0.02941 -0.00098 -0.00643 -0.00317 -0.00961 0.01980 Item Value Threshold Converged? Maximum Force 0.006092 0.002500 NO RMS Force 0.001183 0.001667 YES Maximum Displacement 0.075812 0.010000 NO RMS Displacement 0.015368 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.183087 0.000000 3 C 5.038829 1.413932 0.000000 4 C 5.562574 4.865640 5.076092 0.000000 5 C 6.287402 1.374186 2.409344 3.726587 0.000000 6 C 3.771679 2.429903 1.377497 4.270059 2.801986 7 C 5.985685 3.725932 4.224401 1.374669 2.465448 8 C 4.256131 5.075942 4.886069 1.408905 4.223712 9 C 5.316140 2.433669 2.804803 2.432759 1.421236 10 C 3.906900 2.841556 2.439373 2.848544 2.471769 11 C 3.215103 4.278267 3.783028 2.439478 3.765618 12 C 1.870612 5.331624 4.499449 3.751388 5.078906 13 O 2.243187 6.459854 5.657085 4.193812 6.118456 14 O 0.979187 5.247538 4.163127 4.804511 5.318293 15 H 7.154872 1.087361 2.172188 5.829656 2.141304 16 H 5.345143 2.167579 1.087715 6.140794 3.390206 17 H 6.407562 5.831063 6.136397 1.086937 4.607385 18 H 7.316830 2.144675 3.404945 4.039818 1.088498 19 H 2.953991 3.408184 2.133051 4.923421 3.883838 20 H 7.064882 4.039887 4.833264 2.144572 2.669346 21 H 4.282380 6.135453 5.851653 2.169473 5.308968 6 7 8 9 10 6 C 0.000000 7 C 3.754364 0.000000 8 C 3.780450 2.405769 0.000000 9 C 2.449337 1.419730 2.802663 0.000000 10 C 1.423842 2.475257 2.448953 1.438655 0.000000 11 C 2.536402 2.813821 1.385848 2.460395 1.438635 12 C 3.123111 4.303283 2.420746 3.881752 2.611386 13 O 4.285763 5.020175 2.791900 4.843193 3.692730 14 O 2.862154 5.100769 3.590803 4.364672 2.955757 15 H 3.408636 4.604889 6.135574 3.422010 3.928822 16 H 2.133943 5.312036 5.860412 3.892492 3.420955 17 H 5.356971 2.143973 2.164346 3.422198 3.935353 18 H 3.890400 2.668842 4.830919 2.161100 3.448357 19 H 1.081953 4.634372 4.153518 3.432247 2.167093 20 H 4.608497 1.088583 3.400606 2.160467 3.451030 21 H 4.655400 3.390162 1.085469 3.888010 3.422467 11 12 13 14 15 11 C 0.000000 12 C 1.497072 0.000000 13 O 2.398829 1.214824 0.000000 14 O 2.408727 1.360965 2.244010 0.000000 15 H 5.365611 6.397593 7.531114 6.239043 0.000000 16 H 4.666238 5.150538 6.292602 4.577091 2.493522 17 H 3.414835 4.584326 4.820273 5.720715 6.743451 18 H 4.620072 6.014624 6.996944 6.346130 2.480609 19 H 2.780620 2.803109 3.916547 2.166729 4.296809 20 H 3.902317 5.391406 6.083745 6.168697 4.732246 21 H 2.125155 2.543049 2.426973 3.831180 7.202975 16 17 18 19 20 16 H 0.000000 17 H 7.208422 0.000000 18 H 4.299896 4.734827 0.000000 19 H 2.450072 5.995156 4.972292 0.000000 20 H 5.901907 2.484002 2.408962 5.565301 0.000000 21 H 6.776928 2.495368 5.899590 4.849839 4.300982 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.995202 -2.236221 0.402864 2 6 0 3.042053 -0.985042 -0.062609 3 6 0 2.008306 -1.948090 -0.118365 4 6 0 -0.253076 2.592356 0.074508 5 6 0 2.722295 0.349532 0.008496 6 6 0 0.683875 -1.570249 -0.093554 7 6 0 1.052408 2.161823 0.082730 8 6 0 -1.296962 1.647673 0.020770 9 6 0 1.367513 0.778525 0.029546 10 6 0 0.312070 -0.198213 -0.012280 11 6 0 -1.042759 0.285561 -0.003911 12 6 0 -2.273070 -0.566872 -0.034157 13 8 0 -3.357586 -0.182785 -0.424159 14 8 0 -2.111094 -1.820675 0.469795 15 1 0 4.081940 -1.302302 -0.080915 16 1 0 2.262033 -3.003845 -0.182614 17 1 0 -0.487745 3.653067 0.109964 18 1 0 3.503504 1.106639 0.044948 19 1 0 -0.091302 -2.324086 -0.131649 20 1 0 1.871911 2.877132 0.124677 21 1 0 -2.331621 1.975265 0.000593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3332477 0.7239347 0.4754941 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.5047926047 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.459193059 A.U. after 12 cycles Convg = 0.4513D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002650600 RMS 0.000507673 Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 6.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00935 0.01754 0.01767 0.01821 0.01851 Eigenvalues --- 0.01910 0.01920 0.01937 0.01943 0.01968 Eigenvalues --- 0.02006 0.02029 0.02049 0.02051 0.02060 Eigenvalues --- 0.02066 0.03956 0.05324 0.15176 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16025 Eigenvalues --- 0.16684 0.21976 0.22081 0.22621 0.23410 Eigenvalues --- 0.23931 0.24513 0.24989 0.26574 0.33259 Eigenvalues --- 0.37490 0.39558 0.39900 0.41357 0.42315 Eigenvalues --- 0.43382 0.43615 0.43764 0.43809 0.43855 Eigenvalues --- 0.43913 0.43952 0.44126 0.44201 0.44213 Eigenvalues --- 0.44950 0.45269 0.45927 0.52059 0.64553 Eigenvalues --- 0.77338 1.004481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.29711 -0.13250 -0.04724 -0.12935 -0.01914 DIIS coeff's: 0.03112 Cosine: 0.948 > 0.620 Length: 1.049 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01875373 RMS(Int)= 0.00043373 Iteration 2 RMS(Cart)= 0.00059589 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.85040 -0.00265 -0.00178 -0.00223 -0.00401 1.84639 R2 2.67194 -0.00033 -0.00032 -0.00062 -0.00095 2.67100 R3 2.59684 -0.00002 0.00121 -0.00098 0.00023 2.59706 R4 2.05481 -0.00060 -0.00273 0.00046 -0.00227 2.05254 R5 2.60309 0.00022 0.00106 -0.00009 0.00097 2.60406 R6 2.05548 -0.00063 -0.00255 0.00024 -0.00230 2.05318 R7 2.59775 0.00010 0.00112 0.00001 0.00114 2.59889 R8 2.66244 -0.00058 -0.00006 -0.00196 -0.00202 2.66043 R9 2.05401 -0.00063 -0.00265 0.00023 -0.00243 2.05159 R10 2.68575 -0.00009 0.00015 -0.00026 -0.00011 2.68564 R11 2.05696 -0.00072 -0.00246 -0.00007 -0.00253 2.05443 R12 2.69067 0.00020 0.00029 0.00002 0.00031 2.69098 R13 2.04459 -0.00091 -0.00287 -0.00028 -0.00315 2.04145 R14 2.68290 -0.00027 -0.00032 -0.00095 -0.00127 2.68163 R15 2.05712 -0.00068 -0.00250 0.00012 -0.00237 2.05475 R16 2.61887 0.00023 0.00227 -0.00091 0.00136 2.62023 R17 2.05124 -0.00060 -0.00266 0.00025 -0.00240 2.04884 R18 2.71866 0.00032 -0.00034 0.00144 0.00110 2.71976 R19 2.71863 0.00084 -0.00079 0.00246 0.00166 2.72029 R20 2.82906 -0.00146 -0.00091 -0.00236 -0.00327 2.82578 R21 2.29569 0.00055 -0.00230 0.00270 0.00040 2.29609 R22 2.57185 -0.00116 0.00291 0.00210 0.00501 2.57686 A1 2.08679 -0.00011 -0.00005 -0.00083 -0.00089 2.08590 A2 2.09417 0.00010 -0.00052 0.00113 0.00061 2.09478 A3 2.10222 0.00001 0.00058 -0.00031 0.00026 2.10248 A4 2.11229 0.00011 -0.00008 0.00107 0.00099 2.11328 A5 2.08620 0.00001 -0.00046 0.00047 0.00001 2.08621 A6 2.08470 -0.00012 0.00054 -0.00154 -0.00100 2.08370 A7 2.08732 0.00012 -0.00090 0.00089 -0.00001 2.08731 A8 2.10653 -0.00011 0.00050 -0.00085 -0.00036 2.10617 A9 2.08933 -0.00001 0.00041 -0.00004 0.00037 2.08970 A10 2.11264 0.00000 -0.00029 -0.00039 -0.00069 2.11196 A11 2.10625 -0.00023 0.00008 -0.00186 -0.00178 2.10447 A12 2.06427 0.00023 0.00022 0.00224 0.00247 2.06674 A13 2.11345 0.00025 0.00015 0.00092 0.00107 2.11453 A14 2.09107 -0.00056 0.00020 -0.00380 -0.00360 2.08747 A15 2.07866 0.00031 -0.00035 0.00288 0.00253 2.08119 A16 2.11263 -0.00004 0.00008 -0.00098 -0.00089 2.11173 A17 2.10524 -0.00024 0.00033 -0.00164 -0.00131 2.10392 A18 2.06530 0.00028 -0.00040 0.00261 0.00220 2.06751 A19 2.12210 0.00038 0.00033 0.00189 0.00222 2.12432 A20 2.09970 -0.00032 -0.00053 -0.00122 -0.00175 2.09795 A21 2.06138 -0.00006 0.00020 -0.00068 -0.00049 2.06089 A22 2.10160 -0.00047 -0.00154 -0.00227 -0.00381 2.09779 A23 2.08744 0.00038 0.00056 0.00217 0.00273 2.09017 A24 2.09412 0.00009 0.00097 0.00011 0.00108 2.09520 A25 2.05365 -0.00063 -0.00028 -0.00299 -0.00327 2.05038 A26 2.17765 0.00067 0.00073 0.00240 0.00312 2.18078 A27 2.05152 -0.00004 -0.00043 0.00059 0.00016 2.05168 A28 2.09828 -0.00051 -0.00002 -0.00253 -0.00255 2.09573 A29 1.99244 -0.00110 -0.00103 -0.00576 -0.00680 1.98565 A30 2.19241 0.00160 0.00108 0.00830 0.00938 2.20179 A31 2.16533 0.00019 0.00116 0.00025 0.00131 2.16663 A32 2.00344 0.00143 0.00129 0.00325 0.00444 2.00788 A33 2.11344 -0.00161 -0.00198 -0.00314 -0.00522 2.10822 A34 1.83195 -0.00002 0.00507 -0.00509 -0.00002 1.83193 D1 -0.00763 -0.00001 0.00050 -0.00203 -0.00153 -0.00915 D2 3.13315 -0.00002 0.00032 -0.00149 -0.00117 3.13198 D3 3.13904 0.00000 0.00033 -0.00017 0.00016 3.13921 D4 -0.00336 -0.00000 0.00015 0.00037 0.00052 -0.00284 D5 0.00213 0.00002 -0.00023 0.00179 0.00157 0.00369 D6 -3.13384 0.00003 -0.00081 0.00310 0.00228 -3.13156 D7 3.13862 0.00001 -0.00006 -0.00007 -0.00013 3.13849 D8 0.00265 0.00002 -0.00064 0.00123 0.00059 0.00324 D9 0.00106 -0.00002 -0.00025 -0.00061 -0.00086 0.00020 D10 -3.13563 -0.00005 -0.00043 -0.00273 -0.00317 -3.13880 D11 -3.13972 -0.00002 -0.00007 -0.00115 -0.00121 -3.14094 D12 0.00677 -0.00005 -0.00025 -0.00327 -0.00352 0.00325 D13 0.00686 0.00002 0.00020 0.00120 0.00140 0.00826 D14 -3.14082 -0.00001 0.00086 -0.00041 0.00045 -3.14037 D15 -3.13575 0.00003 -0.00076 0.00164 0.00088 -3.13487 D16 -0.00025 0.00000 -0.00010 0.00003 -0.00007 -0.00032 D17 0.01735 0.00000 -0.00117 -0.00088 -0.00204 0.01530 D18 -3.12756 -0.00007 -0.00071 -0.00557 -0.00628 -3.13384 D19 -3.12324 -0.00000 -0.00021 -0.00131 -0.00152 -3.12476 D20 0.01504 -0.00008 0.00024 -0.00600 -0.00576 0.00928 D21 -3.12484 0.00001 -0.00000 0.00042 0.00041 -3.12443 D22 0.00964 0.00001 -0.00028 0.00101 0.00073 0.01037 D23 0.01126 -0.00000 0.00057 -0.00087 -0.00031 0.01095 D24 -3.13745 -0.00000 0.00029 -0.00028 0.00002 -3.13743 D25 0.01050 0.00005 -0.00026 0.00330 0.00303 0.01354 D26 3.12240 0.00005 0.00039 0.00329 0.00369 3.12608 D27 -3.13596 0.00007 -0.00007 0.00539 0.00532 -3.13064 D28 -0.02406 0.00007 0.00058 0.00539 0.00597 -0.01809 D29 3.11686 0.00001 0.00027 0.00139 0.00166 3.11851 D30 -0.01759 0.00001 0.00054 0.00078 0.00132 -0.01627 D31 -0.01878 0.00004 -0.00038 0.00297 0.00260 -0.01618 D32 3.12995 0.00004 -0.00011 0.00237 0.00226 3.13222 D33 -0.03019 -0.00004 0.00132 -0.00135 -0.00003 -0.03023 D34 3.12191 -0.00006 -0.00114 -0.00254 -0.00364 3.11827 D35 3.11464 0.00003 0.00089 0.00325 0.00412 3.11876 D36 -0.01644 0.00001 -0.00157 0.00206 0.00051 -0.01593 D37 -0.01568 -0.00004 0.00052 -0.00349 -0.00296 -0.01864 D38 -3.12975 -0.00005 -0.00011 -0.00352 -0.00363 -3.13338 D39 3.11883 -0.00004 0.00024 -0.00290 -0.00266 3.11617 D40 0.00475 -0.00005 -0.00039 -0.00294 -0.00332 0.00143 D41 -3.09332 0.00007 -0.00119 0.00325 0.00205 -3.09127 D42 0.03647 0.00008 0.00151 0.00449 0.00603 0.04250 D43 0.01861 0.00006 -0.00053 0.00319 0.00265 0.02126 D44 -3.13478 0.00007 0.00217 0.00443 0.00663 -3.12816 D45 0.39372 -0.00032 -0.01683 -0.02796 -0.04479 0.34893 D46 -2.70067 -0.00046 -0.02329 -0.03662 -0.05992 -2.76059 D47 -2.73670 -0.00033 -0.01943 -0.02914 -0.04856 -2.78526 D48 0.45209 -0.00047 -0.02589 -0.03781 -0.06369 0.38840 D49 3.11574 0.00016 -0.00157 0.00677 0.00520 3.12094 D50 0.01980 -0.00003 -0.00785 -0.00171 -0.00956 0.01025 Item Value Threshold Converged? Maximum Force 0.002651 0.002500 NO RMS Force 0.000508 0.001667 YES Maximum Displacement 0.118357 0.010000 NO RMS Displacement 0.018858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.193556 0.000000 3 C 5.048921 1.413431 0.000000 4 C 5.567549 4.864450 5.075009 0.000000 5 C 6.296359 1.374306 2.408390 3.724405 0.000000 6 C 3.779501 2.430589 1.378008 4.270105 2.801930 7 C 5.992431 3.723255 4.221605 1.375272 2.462124 8 C 4.259622 5.076102 4.886762 1.407837 4.222290 9 C 5.322002 2.433250 2.802722 2.432077 1.421178 10 C 3.910722 2.844404 2.440699 2.848715 2.474185 11 C 3.215714 4.281921 3.786299 2.440683 3.768151 12 C 1.871378 5.343859 4.514712 3.746123 5.086095 13 O 2.240121 6.480933 5.684249 4.179113 6.129995 14 O 0.977066 5.253453 4.164965 4.817180 5.326736 15 H 7.164989 1.086160 2.171121 5.827024 2.140570 16 H 5.354354 2.166129 1.086496 6.138533 3.388351 17 H 6.411663 5.828004 6.133696 1.085653 4.603381 18 H 7.325135 2.142594 3.402196 4.037667 1.087158 19 H 2.965537 3.405632 2.129948 4.926316 3.882058 20 H 7.071358 4.036730 4.829761 2.143276 2.665985 21 H 4.284443 6.135049 5.852553 2.166391 5.306373 6 7 8 9 10 6 C 0.000000 7 C 3.753113 0.000000 8 C 3.781910 2.405355 0.000000 9 C 2.447551 1.419057 2.801295 0.000000 10 C 1.424006 2.475950 2.448542 1.439237 0.000000 11 C 2.539399 2.816030 1.386567 2.461767 1.439516 12 C 3.138091 4.302654 2.414538 3.884810 2.616876 13 O 4.311388 5.015476 2.776561 4.848041 3.703073 14 O 2.862030 5.112929 3.601590 4.372480 2.959081 15 H 3.408327 4.600870 6.134343 3.420692 3.930467 16 H 2.132783 5.308013 5.860119 3.889194 3.420490 17 H 5.355715 2.143229 2.162551 3.420258 3.934242 18 H 3.889014 2.665984 4.828928 2.161509 3.449992 19 H 1.080288 4.634579 4.159153 3.430525 2.167447 20 H 4.606526 1.087326 3.398401 2.160224 3.451335 21 H 4.657210 3.388049 1.084197 3.885427 3.421258 11 12 13 14 15 11 C 0.000000 12 C 1.495341 0.000000 13 O 2.398259 1.215036 0.000000 14 O 2.412836 1.363615 2.243236 0.000000 15 H 5.368064 6.409241 7.552521 6.243751 0.000000 16 H 4.668064 5.166500 6.323524 4.574689 2.492404 17 H 3.414688 4.576100 4.798556 5.733742 6.738836 18 H 4.621936 6.019456 7.004359 6.355194 2.478014 19 H 2.786563 2.826046 3.953054 2.163967 4.292851 20 H 3.903289 5.389377 6.076529 6.180880 4.727897 21 H 2.124451 2.533391 2.400470 3.841347 7.201126 16 17 18 19 20 16 H 0.000000 17 H 7.204567 0.000000 18 H 4.296243 4.730961 0.000000 19 H 2.444826 5.997122 4.969182 0.000000 20 H 5.897190 2.481745 2.406618 5.564064 0.000000 21 H 6.777239 2.491699 5.896040 4.857164 4.296754 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.996767 -2.250218 0.357618 2 6 0 3.050156 -0.974825 -0.052530 3 6 0 2.021000 -1.941950 -0.109910 4 6 0 -0.258951 2.588759 0.063908 5 6 0 2.723390 0.358457 0.013030 6 6 0 0.694065 -1.570777 -0.090431 7 6 0 1.048345 2.161892 0.075498 8 6 0 -1.299248 1.641466 0.014679 9 6 0 1.366158 0.779680 0.028517 10 6 0 0.313380 -0.200836 -0.012113 11 6 0 -1.043876 0.278757 -0.004764 12 6 0 -2.277933 -0.565464 -0.025707 13 8 0 -3.372149 -0.165215 -0.370389 14 8 0 -2.109611 -1.844862 0.415037 15 1 0 4.090457 -1.286778 -0.066766 16 1 0 2.279052 -2.995598 -0.170818 17 1 0 -0.496078 3.647778 0.093759 18 1 0 3.501035 1.117358 0.048417 19 1 0 -0.073153 -2.330121 -0.132795 20 1 0 1.863838 2.880035 0.114477 21 1 0 -2.333216 1.967214 -0.002127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375604 0.7221655 0.4738617 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.3373971459 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.459306988 A.U. after 12 cycles Convg = 0.8566D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002937304 RMS 0.000359556 Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 1.14D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00416 0.01762 0.01779 0.01822 0.01851 Eigenvalues --- 0.01909 0.01928 0.01943 0.01949 0.01968 Eigenvalues --- 0.02009 0.02029 0.02049 0.02053 0.02062 Eigenvalues --- 0.02066 0.03972 0.06671 0.15302 0.15997 Eigenvalues --- 0.16000 0.16000 0.16007 0.16018 0.16063 Eigenvalues --- 0.16649 0.21975 0.22089 0.22691 0.23334 Eigenvalues --- 0.24022 0.24756 0.25208 0.27381 0.33358 Eigenvalues --- 0.37324 0.38912 0.39893 0.41339 0.42203 Eigenvalues --- 0.43591 0.43611 0.43764 0.43813 0.43858 Eigenvalues --- 0.43909 0.43952 0.44138 0.44158 0.44222 Eigenvalues --- 0.45220 0.45265 0.47738 0.51052 0.69355 Eigenvalues --- 0.86839 1.008011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.19503 0.29587 -0.30280 -0.18706 0.01463 DIIS coeff's: -0.03589 0.02022 Cosine: 0.815 > 0.560 Length: 0.974 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01999277 RMS(Int)= 0.00051157 Iteration 2 RMS(Cart)= 0.00061141 RMS(Int)= 0.00002099 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84639 -0.00092 -0.00270 -0.00024 -0.00293 1.84345 R2 2.67100 -0.00003 -0.00036 -0.00018 -0.00054 2.67046 R3 2.59706 0.00005 0.00052 -0.00007 0.00045 2.59751 R4 2.05254 0.00022 -0.00229 0.00148 -0.00081 2.05174 R5 2.60406 -0.00007 0.00069 -0.00021 0.00048 2.60454 R6 2.05318 0.00021 -0.00222 0.00140 -0.00082 2.05236 R7 2.59889 -0.00021 0.00129 -0.00094 0.00034 2.59923 R8 2.66043 -0.00004 -0.00076 -0.00042 -0.00118 2.65925 R9 2.05159 0.00026 -0.00235 0.00154 -0.00081 2.05078 R10 2.68564 -0.00004 0.00005 -0.00011 -0.00007 2.68557 R11 2.05443 0.00014 -0.00223 0.00116 -0.00108 2.05336 R12 2.69098 -0.00011 -0.00021 0.00009 -0.00013 2.69086 R13 2.04145 0.00026 -0.00251 0.00132 -0.00119 2.04026 R14 2.68163 0.00022 -0.00078 0.00056 -0.00022 2.68141 R15 2.05475 0.00015 -0.00217 0.00119 -0.00098 2.05377 R16 2.62023 0.00033 0.00083 0.00132 0.00215 2.62239 R17 2.04884 0.00020 -0.00233 0.00134 -0.00099 2.04785 R18 2.71976 0.00002 0.00004 0.00051 0.00054 2.72031 R19 2.72029 0.00005 -0.00055 0.00114 0.00059 2.72088 R20 2.82578 -0.00092 -0.00169 -0.00155 -0.00323 2.82255 R21 2.29609 0.00056 -0.00115 0.00150 0.00035 2.29644 R22 2.57686 -0.00294 0.00375 -0.00145 0.00230 2.57916 A1 2.08590 -0.00005 -0.00026 -0.00047 -0.00073 2.08517 A2 2.09478 0.00005 -0.00003 0.00051 0.00049 2.09527 A3 2.10248 0.00000 0.00028 -0.00003 0.00025 2.10273 A4 2.11328 -0.00005 0.00049 -0.00006 0.00043 2.11371 A5 2.08621 0.00010 -0.00021 0.00069 0.00048 2.08668 A6 2.08370 -0.00005 -0.00027 -0.00063 -0.00090 2.08280 A7 2.08731 -0.00002 -0.00013 -0.00033 -0.00047 2.08684 A8 2.10617 -0.00001 0.00008 -0.00014 -0.00006 2.10611 A9 2.08970 0.00003 0.00005 0.00048 0.00053 2.09023 A10 2.11196 0.00014 -0.00068 0.00084 0.00017 2.11213 A11 2.10447 0.00002 -0.00056 0.00008 -0.00047 2.10400 A12 2.06674 -0.00016 0.00123 -0.00092 0.00031 2.06705 A13 2.11453 0.00005 0.00009 0.00055 0.00064 2.11517 A14 2.08747 -0.00004 -0.00057 -0.00103 -0.00160 2.08587 A15 2.08119 -0.00002 0.00049 0.00048 0.00096 2.08215 A16 2.11173 0.00006 -0.00055 0.00031 -0.00025 2.11148 A17 2.10392 -0.00008 0.00001 -0.00085 -0.00084 2.10309 A18 2.06751 0.00002 0.00055 0.00055 0.00110 2.06860 A19 2.12432 0.00009 0.00061 0.00113 0.00173 2.12605 A20 2.09795 -0.00001 -0.00041 -0.00032 -0.00073 2.09722 A21 2.06089 -0.00008 -0.00020 -0.00080 -0.00100 2.05989 A22 2.09779 0.00021 -0.00180 0.00027 -0.00153 2.09626 A23 2.09017 -0.00018 0.00125 -0.00048 0.00077 2.09094 A24 2.09520 -0.00002 0.00056 0.00021 0.00077 2.09597 A25 2.05038 0.00009 -0.00090 -0.00035 -0.00126 2.04912 A26 2.18078 -0.00012 0.00064 0.00057 0.00120 2.18197 A27 2.05168 0.00003 0.00026 -0.00010 0.00015 2.05183 A28 2.09573 -0.00014 -0.00065 -0.00118 -0.00184 2.09389 A29 1.98565 0.00055 -0.00234 0.00080 -0.00155 1.98409 A30 2.20179 -0.00041 0.00302 0.00040 0.00341 2.20520 A31 2.16663 0.00023 0.00246 -0.00054 0.00180 2.16843 A32 2.00788 0.00045 -0.00050 0.00394 0.00332 2.01120 A33 2.10822 -0.00070 -0.00161 -0.00345 -0.00518 2.10304 A34 1.83193 -0.00032 -0.00153 0.00010 -0.00142 1.83050 D1 -0.00915 0.00003 -0.00169 0.00278 0.00109 -0.00806 D2 3.13198 0.00001 -0.00078 0.00122 0.00044 3.13243 D3 3.13921 -0.00001 -0.00002 -0.00020 -0.00022 3.13899 D4 -0.00284 -0.00002 0.00089 -0.00176 -0.00087 -0.00371 D5 0.00369 -0.00002 0.00113 -0.00147 -0.00034 0.00336 D6 -3.13156 -0.00003 0.00153 -0.00248 -0.00096 -3.13251 D7 3.13849 0.00002 -0.00054 0.00152 0.00099 3.13947 D8 0.00324 0.00001 -0.00015 0.00051 0.00036 0.00360 D9 0.00020 -0.00001 0.00090 -0.00158 -0.00069 -0.00048 D10 -3.13880 0.00000 -0.00057 -0.00085 -0.00142 -3.14022 D11 -3.14094 0.00001 -0.00001 -0.00002 -0.00004 -3.14098 D12 0.00325 0.00002 -0.00149 0.00070 -0.00078 0.00247 D13 0.00826 -0.00001 0.00097 -0.00073 0.00023 0.00849 D14 -3.14037 0.00001 0.00133 0.00004 0.00136 -3.13901 D15 -3.13487 -0.00000 -0.00019 0.00010 -0.00009 -3.13496 D16 -0.00032 0.00002 0.00017 0.00087 0.00105 0.00073 D17 0.01530 -0.00004 -0.00297 -0.00086 -0.00383 0.01147 D18 -3.13384 0.00001 -0.00296 -0.00033 -0.00328 -3.13712 D19 -3.12476 -0.00005 -0.00183 -0.00168 -0.00352 -3.12828 D20 0.00928 0.00000 -0.00182 -0.00115 -0.00297 0.00632 D21 -3.12443 -0.00001 -0.00030 -0.00064 -0.00095 -3.12538 D22 0.01037 -0.00001 0.00018 -0.00098 -0.00079 0.00957 D23 0.01095 -0.00000 -0.00069 0.00035 -0.00034 0.01061 D24 -3.13743 -0.00000 -0.00020 0.00002 -0.00019 -3.13762 D25 0.01354 -0.00002 0.00041 -0.00086 -0.00045 0.01308 D26 3.12608 0.00003 0.00003 0.00372 0.00375 3.12983 D27 -3.13064 -0.00003 0.00186 -0.00159 0.00028 -3.13036 D28 -0.01809 0.00002 0.00149 0.00299 0.00448 -0.01361 D29 3.11851 0.00003 0.00103 0.00207 0.00310 3.12161 D30 -0.01627 0.00003 0.00054 0.00241 0.00295 -0.01332 D31 -0.01618 0.00001 0.00068 0.00132 0.00200 -0.01419 D32 3.13222 0.00001 0.00019 0.00166 0.00185 3.13406 D33 -0.03023 0.00006 0.00340 0.00076 0.00416 -0.02607 D34 3.11827 0.00004 0.00118 -0.00171 -0.00050 3.11777 D35 3.11876 0.00002 0.00339 0.00024 0.00361 3.12237 D36 -0.01593 -0.00001 0.00117 -0.00223 -0.00104 -0.01697 D37 -0.01864 0.00003 -0.00095 0.00213 0.00118 -0.01746 D38 -3.13338 -0.00001 -0.00060 -0.00212 -0.00272 -3.13610 D39 3.11617 0.00003 -0.00048 0.00179 0.00132 3.11750 D40 0.00143 -0.00001 -0.00013 -0.00245 -0.00258 -0.00115 D41 -3.09127 -0.00009 -0.00142 -0.00370 -0.00511 -3.09638 D42 0.04250 -0.00006 0.00104 -0.00090 0.00016 0.04266 D43 0.02126 -0.00004 -0.00181 0.00088 -0.00093 0.02034 D44 -3.12816 -0.00001 0.00065 0.00367 0.00434 -3.12381 D45 0.34893 -0.00062 -0.03280 -0.02612 -0.05891 0.29002 D46 -2.76059 -0.00008 -0.03201 -0.02456 -0.05656 -2.81716 D47 -2.78526 -0.00064 -0.03513 -0.02875 -0.06389 -2.84915 D48 0.38840 -0.00011 -0.03435 -0.02719 -0.06155 0.32686 D49 3.12094 -0.00013 -0.00363 0.00231 -0.00131 3.11963 D50 0.01025 0.00037 -0.00294 0.00376 0.00081 0.01105 Item Value Threshold Converged? Maximum Force 0.002937 0.002500 NO RMS Force 0.000360 0.001667 YES Maximum Displacement 0.134999 0.010000 NO RMS Displacement 0.020016 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.191371 0.000000 3 C 5.044446 1.413147 0.000000 4 C 5.572011 4.864616 5.075237 0.000000 5 C 6.295571 1.374545 2.407839 3.723641 0.000000 6 C 3.774437 2.430855 1.378263 4.270729 2.801530 7 C 5.995395 3.722695 4.220880 1.375454 2.460905 8 C 4.263495 5.076320 4.887330 1.407213 4.221215 9 C 5.321728 2.433542 2.802115 2.431960 1.421144 10 C 3.908282 2.845778 2.441303 2.849460 2.474955 11 C 3.214542 4.283604 3.787600 2.442306 3.769056 12 C 1.870348 5.347646 4.519597 3.744492 5.087580 13 O 2.234489 6.495973 5.703090 4.170568 6.138617 14 O 0.975513 5.246998 4.152966 4.827995 5.324996 15 H 7.162297 1.085731 2.170808 5.826550 2.140578 16 H 5.347209 2.165812 1.086064 6.138266 3.387778 17 H 6.417292 5.827469 6.133340 1.085224 4.601986 18 H 7.324697 2.142051 3.401041 4.036153 1.086589 19 H 2.958748 3.404552 2.128682 4.928216 3.880998 20 H 7.074404 4.036027 4.828755 2.142503 2.664971 21 H 4.289217 6.134977 5.853082 2.164954 5.304822 6 7 8 9 10 6 C 0.000000 7 C 3.752871 0.000000 8 C 3.782797 2.404643 0.000000 9 C 2.446806 1.418939 2.800232 0.000000 10 C 1.423939 2.476647 2.448498 1.439525 0.000000 11 C 2.540410 2.817555 1.387707 2.462394 1.439828 12 C 3.142823 4.302049 2.412799 3.884953 2.617882 13 O 4.328941 5.013387 2.767042 4.852431 3.710915 14 O 2.848958 5.120166 3.611834 4.373351 2.955566 15 H 3.408344 4.599712 6.134001 3.420621 3.931412 16 H 2.132101 5.306865 5.860183 3.888159 3.420170 17 H 5.355904 2.142999 2.161960 3.419743 3.934558 18 H 3.888046 2.664210 4.827001 2.161208 3.450218 19 H 1.079657 4.634981 4.161985 3.429824 2.167464 20 H 4.605978 1.086807 3.396922 2.160382 3.451866 21 H 4.658052 3.386738 1.083675 3.883861 3.420662 11 12 13 14 15 11 C 0.000000 12 C 1.493630 0.000000 13 O 2.397993 1.215224 0.000000 14 O 2.414911 1.364833 2.241177 0.000000 15 H 5.369320 6.412852 7.568276 6.236286 0.000000 16 H 4.668439 5.171227 6.344673 4.557777 2.492600 17 H 3.415918 4.573726 4.785647 5.746686 6.737589 18 H 4.622289 6.019781 7.010236 6.354927 2.477537 19 H 2.788676 2.834065 3.976334 2.143083 4.291360 20 H 3.904303 5.388198 6.073283 6.188332 4.726644 21 H 2.124418 2.530450 2.381846 3.853394 7.200500 16 17 18 19 20 16 H 0.000000 17 H 7.203750 0.000000 18 H 4.295232 4.728816 0.000000 19 H 2.442197 5.998765 4.967556 0.000000 20 H 5.895871 2.480603 2.405267 5.563860 0.000000 21 H 6.777370 2.490407 5.893531 4.860464 4.294556 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.990080 -2.263982 0.310141 2 6 0 3.053993 -0.968623 -0.042422 3 6 0 2.027341 -1.938155 -0.096984 4 6 0 -0.263131 2.588344 0.053260 5 6 0 2.723068 0.364225 0.015716 6 6 0 0.699139 -1.570320 -0.083391 7 6 0 1.045025 2.163575 0.066376 8 6 0 -1.301026 1.639088 0.009264 9 6 0 1.364664 0.781700 0.025871 10 6 0 0.313767 -0.201311 -0.013349 11 6 0 -1.044865 0.275340 -0.008075 12 6 0 -2.278485 -0.566621 -0.022723 13 8 0 -3.385143 -0.153260 -0.307693 14 8 0 -2.100421 -1.866244 0.354161 15 1 0 4.094753 -1.277728 -0.051703 16 1 0 2.287280 -2.991238 -0.151603 17 1 0 -0.501787 3.646707 0.078215 18 1 0 3.498329 1.124809 0.049723 19 1 0 -0.064284 -2.332637 -0.124821 20 1 0 1.858368 2.883512 0.102648 21 1 0 -2.335010 1.963140 -0.005605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3397167 0.7222859 0.4727938 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.3620066616 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.459370877 A.U. after 12 cycles Convg = 0.8768D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003590307 RMS 0.000402749 Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00296 0.01765 0.01782 0.01823 0.01855 Eigenvalues --- 0.01913 0.01929 0.01943 0.01951 0.01969 Eigenvalues --- 0.02010 0.02029 0.02049 0.02055 0.02064 Eigenvalues --- 0.02066 0.03951 0.06542 0.15547 0.15997 Eigenvalues --- 0.16000 0.16001 0.16012 0.16026 0.16090 Eigenvalues --- 0.16575 0.21974 0.22079 0.22685 0.23325 Eigenvalues --- 0.23871 0.24752 0.25419 0.27544 0.33573 Eigenvalues --- 0.37513 0.39167 0.39942 0.41362 0.42264 Eigenvalues --- 0.43612 0.43702 0.43764 0.43825 0.43860 Eigenvalues --- 0.43952 0.44002 0.44155 0.44167 0.44255 Eigenvalues --- 0.45231 0.45286 0.48482 0.52924 0.66534 Eigenvalues --- 0.99291 1.006571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.88100 -0.79689 -0.35809 0.11770 0.12316 DIIS coeff's: 0.04157 -0.00404 -0.00441 Cosine: 0.959 > 0.490 Length: 1.304 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01998305 RMS(Int)= 0.00044740 Iteration 2 RMS(Cart)= 0.00058048 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84345 0.00042 -0.00282 0.00094 -0.00188 1.84157 R2 2.67046 0.00002 -0.00046 -0.00000 -0.00047 2.66999 R3 2.59751 -0.00024 -0.00004 -0.00032 -0.00035 2.59716 R4 2.05174 0.00052 0.00014 0.00014 0.00028 2.05201 R5 2.60454 -0.00013 0.00004 0.00025 0.00030 2.60484 R6 2.05236 0.00051 0.00005 0.00023 0.00028 2.05265 R7 2.59923 -0.00034 -0.00028 0.00002 -0.00026 2.59897 R8 2.65925 0.00006 -0.00108 0.00024 -0.00084 2.65840 R9 2.05078 0.00054 0.00013 0.00020 0.00033 2.05110 R10 2.68557 -0.00003 -0.00016 -0.00005 -0.00021 2.68536 R11 2.05336 0.00052 -0.00024 0.00045 0.00021 2.05356 R12 2.69086 0.00009 -0.00012 0.00030 0.00018 2.69104 R13 2.04026 0.00045 -0.00017 -0.00008 -0.00025 2.04001 R14 2.68141 0.00012 -0.00001 -0.00019 -0.00020 2.68121 R15 2.05377 0.00050 -0.00015 0.00035 0.00020 2.05397 R16 2.62239 -0.00025 0.00107 -0.00065 0.00042 2.62280 R17 2.04785 0.00052 -0.00001 0.00025 0.00024 2.04809 R18 2.72031 0.00011 0.00067 0.00019 0.00086 2.72117 R19 2.72088 0.00052 0.00118 0.00107 0.00225 2.72313 R20 2.82255 -0.00003 -0.00326 0.00041 -0.00285 2.81970 R21 2.29644 0.00081 0.00116 0.00062 0.00178 2.29822 R22 2.57916 -0.00359 -0.00132 -0.00257 -0.00389 2.57527 A1 2.08517 -0.00005 -0.00065 -0.00027 -0.00092 2.08425 A2 2.09527 0.00006 0.00071 0.00017 0.00089 2.09615 A3 2.10273 -0.00001 -0.00005 0.00009 0.00003 2.10277 A4 2.11371 0.00001 0.00030 0.00012 0.00042 2.11413 A5 2.08668 0.00002 0.00071 -0.00030 0.00041 2.08709 A6 2.08280 -0.00003 -0.00102 0.00018 -0.00083 2.08196 A7 2.08684 0.00003 0.00002 -0.00023 -0.00021 2.08663 A8 2.10611 0.00001 -0.00033 0.00044 0.00012 2.10623 A9 2.09023 -0.00003 0.00031 -0.00022 0.00009 2.09032 A10 2.11213 0.00016 0.00043 0.00025 0.00068 2.11281 A11 2.10400 0.00007 -0.00052 0.00062 0.00010 2.10410 A12 2.06705 -0.00023 0.00009 -0.00088 -0.00078 2.06627 A13 2.11517 0.00004 0.00068 0.00016 0.00084 2.11601 A14 2.08587 0.00003 -0.00182 0.00046 -0.00136 2.08450 A15 2.08215 -0.00007 0.00114 -0.00062 0.00052 2.08267 A16 2.11148 0.00010 -0.00018 0.00024 0.00006 2.11154 A17 2.10309 0.00003 -0.00108 0.00100 -0.00008 2.10301 A18 2.06860 -0.00014 0.00126 -0.00124 0.00003 2.06863 A19 2.12605 0.00007 0.00142 0.00008 0.00150 2.12755 A20 2.09722 0.00011 -0.00052 0.00088 0.00036 2.09758 A21 2.05989 -0.00018 -0.00090 -0.00096 -0.00186 2.05803 A22 2.09626 0.00013 -0.00057 -0.00049 -0.00107 2.09519 A23 2.09094 -0.00010 0.00038 0.00025 0.00063 2.09157 A24 2.09597 -0.00003 0.00019 0.00025 0.00044 2.09641 A25 2.04912 -0.00007 -0.00112 -0.00053 -0.00166 2.04747 A26 2.18197 0.00022 0.00085 0.00116 0.00201 2.18399 A27 2.05183 -0.00015 0.00035 -0.00067 -0.00032 2.05151 A28 2.09389 -0.00002 -0.00176 0.00038 -0.00138 2.09251 A29 1.98409 -0.00001 -0.00087 -0.00111 -0.00198 1.98211 A30 2.20520 0.00003 0.00263 0.00073 0.00337 2.20857 A31 2.16843 -0.00036 0.00136 -0.00273 -0.00130 2.16713 A32 2.01120 0.00057 0.00360 0.00176 0.00543 2.01663 A33 2.10304 -0.00022 -0.00514 0.00102 -0.00404 2.09899 A34 1.83050 -0.00033 -0.00350 0.00107 -0.00243 1.82807 D1 -0.00806 -0.00000 0.00106 -0.00152 -0.00047 -0.00853 D2 3.13243 -0.00000 0.00040 -0.00076 -0.00036 3.13206 D3 3.13899 -0.00000 -0.00039 0.00025 -0.00015 3.13884 D4 -0.00371 -0.00000 -0.00105 0.00101 -0.00004 -0.00375 D5 0.00336 0.00000 -0.00043 0.00099 0.00056 0.00392 D6 -3.13251 -0.00000 -0.00072 0.00102 0.00030 -3.13221 D7 3.13947 0.00000 0.00102 -0.00079 0.00023 3.13971 D8 0.00360 -0.00000 0.00073 -0.00076 -0.00002 0.00358 D9 -0.00048 0.00000 -0.00069 0.00090 0.00021 -0.00028 D10 -3.14022 0.00001 -0.00100 0.00023 -0.00077 -3.14099 D11 -3.14098 0.00001 -0.00003 0.00014 0.00010 -3.14087 D12 0.00247 0.00001 -0.00034 -0.00053 -0.00087 0.00160 D13 0.00849 -0.00000 -0.00010 0.00010 -0.00000 0.00849 D14 -3.13901 0.00000 0.00035 0.00049 0.00083 -3.13817 D15 -3.13496 -0.00000 0.00047 -0.00103 -0.00055 -3.13551 D16 0.00073 -0.00000 0.00093 -0.00064 0.00028 0.00101 D17 0.01147 -0.00001 -0.00201 -0.00126 -0.00327 0.00820 D18 -3.13712 0.00001 -0.00235 -0.00038 -0.00274 -3.13985 D19 -3.12828 -0.00001 -0.00258 -0.00015 -0.00273 -3.13101 D20 0.00632 0.00001 -0.00292 0.00073 -0.00219 0.00412 D21 -3.12538 -0.00000 -0.00074 -0.00026 -0.00099 -3.12637 D22 0.00957 -0.00000 -0.00053 0.00014 -0.00039 0.00919 D23 0.01061 -0.00000 -0.00046 -0.00028 -0.00073 0.00988 D24 -3.13762 0.00000 -0.00025 0.00012 -0.00013 -3.13775 D25 0.01308 -0.00001 -0.00029 0.00024 -0.00005 0.01303 D26 3.12983 -0.00001 0.00351 -0.00187 0.00165 3.13148 D27 -3.13036 -0.00001 0.00002 0.00090 0.00093 -3.12944 D28 -0.01361 -0.00001 0.00382 -0.00120 0.00262 -0.01099 D29 3.12161 0.00001 0.00254 0.00010 0.00263 3.12425 D30 -0.01332 0.00001 0.00233 -0.00030 0.00203 -0.01130 D31 -0.01419 0.00000 0.00210 -0.00029 0.00181 -0.01238 D32 3.13406 0.00000 0.00189 -0.00069 0.00121 3.13527 D33 -0.02607 0.00002 0.00186 0.00258 0.00444 -0.02163 D34 3.11777 0.00004 -0.00090 0.00396 0.00305 3.12082 D35 3.12237 0.00000 0.00219 0.00171 0.00391 3.12628 D36 -0.01697 0.00003 -0.00056 0.00309 0.00251 -0.01445 D37 -0.01746 0.00001 0.00089 -0.00075 0.00013 -0.01733 D38 -3.13610 0.00000 -0.00263 0.00117 -0.00147 -3.13757 D39 3.11750 0.00001 0.00109 -0.00036 0.00073 3.11823 D40 -0.00115 0.00001 -0.00243 0.00156 -0.00087 -0.00201 D41 -3.09638 -0.00002 -0.00342 -0.00057 -0.00399 -3.10036 D42 0.04266 -0.00004 -0.00026 -0.00213 -0.00241 0.04025 D43 0.02034 -0.00002 0.00036 -0.00267 -0.00231 0.01803 D44 -3.12381 -0.00004 0.00352 -0.00424 -0.00073 -3.12454 D45 0.29002 -0.00026 -0.03888 -0.01508 -0.05395 0.23607 D46 -2.81716 -0.00012 -0.04020 -0.01663 -0.05682 -2.87398 D47 -2.84915 -0.00024 -0.04185 -0.01360 -0.05545 -2.90460 D48 0.32686 -0.00009 -0.04316 -0.01515 -0.05832 0.26854 D49 3.11963 0.00003 0.00326 0.00109 0.00434 3.12397 D50 0.01105 0.00017 0.00186 -0.00032 0.00155 0.01260 Item Value Threshold Converged? Maximum Force 0.003590 0.002500 NO RMS Force 0.000403 0.001667 YES Maximum Displacement 0.122980 0.010000 NO RMS Displacement 0.020000 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.197039 0.000000 3 C 5.049117 1.412899 0.000000 4 C 5.573552 4.864627 5.075365 0.000000 5 C 6.299814 1.374358 2.406815 3.722860 0.000000 6 C 3.777033 2.431064 1.378420 4.271374 2.800673 7 C 5.998249 3.722129 4.220100 1.375318 2.459960 8 C 4.263054 5.076945 4.888311 1.406767 4.220512 9 C 5.324425 2.433750 2.801449 2.431788 1.421031 10 C 3.908919 2.847395 2.442102 2.850120 2.475704 11 C 3.212326 4.286349 3.790193 2.443128 3.770522 12 C 1.866193 5.352961 4.526301 3.742246 5.089908 13 O 2.226310 6.508778 5.720316 4.159825 6.144485 14 O 0.974518 5.249192 4.151207 4.836091 5.328981 15 H 7.169057 1.085877 2.171248 5.826230 2.140551 16 H 5.351200 2.165964 1.086213 6.138483 3.387249 17 H 6.418988 5.827357 6.133493 1.085398 4.601197 18 H 7.329179 2.142036 3.400339 4.033968 1.086698 19 H 2.960615 3.403984 2.127884 4.930313 3.879979 20 H 7.078193 4.034617 4.827298 2.142423 2.663631 21 H 4.286136 6.135781 5.854286 2.164874 5.304272 6 7 8 9 10 6 C 0.000000 7 C 3.752558 0.000000 8 C 3.784188 2.403991 0.000000 9 C 2.446046 1.418833 2.799630 0.000000 10 C 1.424035 2.477266 2.448746 1.439981 0.000000 11 C 2.542880 2.818666 1.387929 2.463559 1.441017 12 C 3.149481 4.301254 2.410140 3.885861 2.619810 13 O 4.345589 5.008503 2.755884 4.854553 3.717208 14 O 2.845150 5.127651 3.617854 4.377793 2.955946 15 H 3.408989 4.598825 6.134520 3.420849 3.933180 16 H 2.131854 5.306238 5.861212 3.887643 3.420591 17 H 5.356721 2.143093 2.161757 3.419773 3.935390 18 H 3.887290 2.662063 4.825074 2.160703 3.450659 19 H 1.079525 4.635571 4.165278 3.429483 2.167765 20 H 4.605288 1.086915 3.396365 2.160391 3.452544 21 H 4.659567 3.386417 1.083801 3.883393 3.420660 11 12 13 14 15 11 C 0.000000 12 C 1.492121 0.000000 13 O 2.396615 1.216165 0.000000 14 O 2.416043 1.362775 2.237576 0.000000 15 H 5.372206 6.418693 7.582243 6.238893 0.000000 16 H 4.670703 5.178393 6.364898 4.552855 2.493721 17 H 3.416690 4.570821 4.770852 5.756036 6.736985 18 H 4.623021 6.020909 7.013052 6.360160 2.477608 19 H 2.792201 2.843957 3.999369 2.132959 4.291088 20 H 3.905525 5.387481 6.067784 6.196845 4.724630 21 H 2.123556 2.525477 2.361485 3.858108 7.201240 16 17 18 19 20 16 H 0.000000 17 H 7.204027 0.000000 18 H 4.295204 4.726387 0.000000 19 H 2.440290 6.001180 4.966643 0.000000 20 H 5.894618 2.480648 2.402319 5.563952 0.000000 21 H 6.778624 2.490529 5.891748 4.864102 4.294372 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.990796 -2.271929 0.255598 2 6 0 3.059210 -0.961540 -0.033541 3 6 0 2.035610 -1.934197 -0.083176 4 6 0 -0.267911 2.586568 0.042537 5 6 0 2.723179 0.370182 0.016035 6 6 0 0.706026 -1.570692 -0.072664 7 6 0 1.041031 2.164674 0.055793 8 6 0 -1.303349 1.634973 0.006063 9 6 0 1.363565 0.783378 0.022907 10 6 0 0.314852 -0.202821 -0.011116 11 6 0 -1.045969 0.271186 -0.007563 12 6 0 -2.279287 -0.568596 -0.018426 13 8 0 -3.394085 -0.141950 -0.251357 14 8 0 -2.098154 -1.882774 0.293476 15 1 0 4.101284 -1.266775 -0.040129 16 1 0 2.298262 -2.987072 -0.131415 17 1 0 -0.508928 3.644686 0.062167 18 1 0 3.495491 1.134090 0.045899 19 1 0 -0.053675 -2.336696 -0.110968 20 1 0 1.852926 2.886636 0.087106 21 1 0 -2.338390 1.956160 -0.006299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3425286 0.7216739 0.4717604 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.3595458919 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.459415716 A.U. after 12 cycles Convg = 0.8157D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002209194 RMS 0.000300530 Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 1.14D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00214 0.01769 0.01777 0.01824 0.01853 Eigenvalues --- 0.01915 0.01929 0.01943 0.01952 0.01970 Eigenvalues --- 0.02010 0.02030 0.02049 0.02059 0.02066 Eigenvalues --- 0.02071 0.03907 0.06455 0.15619 0.15997 Eigenvalues --- 0.16000 0.16001 0.16014 0.16027 0.16061 Eigenvalues --- 0.16724 0.21963 0.22062 0.22660 0.23123 Eigenvalues --- 0.23591 0.24684 0.25263 0.27601 0.33827 Eigenvalues --- 0.37512 0.39791 0.41292 0.41508 0.42520 Eigenvalues --- 0.43614 0.43712 0.43765 0.43825 0.43863 Eigenvalues --- 0.43950 0.44038 0.44134 0.44189 0.44270 Eigenvalues --- 0.45214 0.45402 0.47916 0.55454 0.60158 Eigenvalues --- 0.90789 1.008841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.01254 -1.16468 -0.19140 0.37659 -0.00676 DIIS coeff's: 0.03531 -0.07056 0.01076 -0.00180 Cosine: 0.956 > 0.500 Length: 1.357 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01448236 RMS(Int)= 0.00022292 Iteration 2 RMS(Cart)= 0.00029177 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84157 0.00135 0.00070 0.00090 0.00159 1.84317 R2 2.66999 0.00009 -0.00003 -0.00001 -0.00004 2.66995 R3 2.59716 -0.00010 -0.00034 -0.00011 -0.00045 2.59671 R4 2.05201 0.00041 0.00113 -0.00016 0.00097 2.05299 R5 2.60484 -0.00015 -0.00000 -0.00019 -0.00020 2.60464 R6 2.05265 0.00042 0.00120 -0.00016 0.00104 2.05368 R7 2.59897 -0.00026 -0.00065 -0.00017 -0.00082 2.59815 R8 2.65840 0.00019 0.00013 -0.00006 0.00008 2.65848 R9 2.05110 0.00042 0.00126 -0.00024 0.00103 2.05213 R10 2.68536 0.00003 -0.00008 0.00010 0.00002 2.68538 R11 2.05356 0.00046 0.00127 -0.00008 0.00119 2.05475 R12 2.69104 0.00002 0.00023 0.00003 0.00026 2.69130 R13 2.04001 0.00043 0.00094 -0.00027 0.00067 2.04067 R14 2.68121 0.00013 0.00031 -0.00016 0.00014 2.68135 R15 2.05397 0.00044 0.00118 -0.00007 0.00111 2.05508 R16 2.62280 -0.00012 0.00016 -0.00028 -0.00012 2.62268 R17 2.04809 0.00038 0.00115 -0.00030 0.00085 2.04893 R18 2.72117 -0.00001 0.00034 0.00015 0.00049 2.72166 R19 2.72313 0.00007 0.00143 0.00010 0.00153 2.72465 R20 2.81970 0.00083 -0.00052 0.00205 0.00153 2.82123 R21 2.29822 0.00040 0.00116 0.00024 0.00139 2.29961 R22 2.57527 -0.00221 -0.00391 -0.00143 -0.00534 2.56993 A1 2.08425 0.00001 -0.00051 0.00005 -0.00046 2.08379 A2 2.09615 -0.00001 0.00044 -0.00012 0.00032 2.09647 A3 2.10277 0.00000 0.00007 0.00008 0.00015 2.10292 A4 2.11413 0.00000 0.00002 0.00032 0.00034 2.11447 A5 2.08709 -0.00001 0.00018 -0.00027 -0.00009 2.08700 A6 2.08196 0.00001 -0.00019 -0.00005 -0.00025 2.08171 A7 2.08663 -0.00002 -0.00046 0.00014 -0.00032 2.08631 A8 2.10623 0.00004 0.00044 -0.00003 0.00041 2.10664 A9 2.09032 -0.00001 0.00002 -0.00011 -0.00009 2.09023 A10 2.11281 0.00005 0.00089 -0.00044 0.00044 2.11325 A11 2.10410 0.00009 0.00099 -0.00026 0.00073 2.10483 A12 2.06627 -0.00014 -0.00188 0.00071 -0.00117 2.06510 A13 2.11601 -0.00004 0.00034 -0.00010 0.00024 2.11625 A14 2.08450 0.00013 0.00043 -0.00038 0.00005 2.08456 A15 2.08267 -0.00008 -0.00077 0.00048 -0.00029 2.08238 A16 2.11154 0.00005 0.00052 -0.00030 0.00022 2.11176 A17 2.10301 0.00008 0.00071 0.00007 0.00078 2.10378 A18 2.06863 -0.00013 -0.00122 0.00023 -0.00099 2.06764 A19 2.12755 -0.00002 0.00056 0.00027 0.00083 2.12838 A20 2.09758 0.00010 0.00108 -0.00033 0.00075 2.09833 A21 2.05803 -0.00008 -0.00163 0.00006 -0.00157 2.05646 A22 2.09519 0.00011 0.00017 -0.00069 -0.00052 2.09467 A23 2.09157 -0.00011 -0.00043 0.00052 0.00009 2.09166 A24 2.09641 0.00000 0.00025 0.00018 0.00043 2.09684 A25 2.04747 0.00010 -0.00029 -0.00031 -0.00061 2.04686 A26 2.18399 -0.00002 0.00102 0.00033 0.00135 2.18533 A27 2.05151 -0.00008 -0.00070 0.00004 -0.00066 2.05085 A28 2.09251 0.00006 -0.00011 -0.00036 -0.00047 2.09204 A29 1.98211 0.00031 0.00035 -0.00033 0.00002 1.98213 A30 2.20857 -0.00038 -0.00024 0.00069 0.00045 2.20902 A31 2.16713 -0.00023 -0.00217 0.00033 -0.00185 2.16528 A32 2.01663 -0.00005 0.00353 -0.00072 0.00280 2.01943 A33 2.09899 0.00027 -0.00123 0.00038 -0.00087 2.09812 A34 1.82807 0.00006 -0.00043 0.00075 0.00032 1.82839 D1 -0.00853 0.00003 0.00045 0.00147 0.00193 -0.00660 D2 3.13206 0.00002 0.00028 0.00139 0.00167 3.13373 D3 3.13884 0.00000 -0.00002 0.00026 0.00025 3.13909 D4 -0.00375 -0.00000 -0.00020 0.00018 -0.00001 -0.00376 D5 0.00392 -0.00002 -0.00024 -0.00101 -0.00126 0.00266 D6 -3.13221 -0.00003 -0.00100 -0.00136 -0.00236 -3.13457 D7 3.13971 0.00000 0.00023 0.00020 0.00043 3.14014 D8 0.00358 -0.00001 -0.00052 -0.00014 -0.00067 0.00291 D9 -0.00028 -0.00000 0.00028 -0.00034 -0.00005 -0.00033 D10 -3.14099 0.00001 0.00038 -0.00037 0.00000 -3.14099 D11 -3.14087 0.00000 0.00046 -0.00026 0.00021 -3.14067 D12 0.00160 0.00002 0.00055 -0.00029 0.00026 0.00186 D13 0.00849 -0.00002 -0.00063 -0.00046 -0.00108 0.00741 D14 -3.13817 -0.00001 0.00058 -0.00118 -0.00059 -3.13877 D15 -3.13551 -0.00001 -0.00113 0.00039 -0.00074 -3.13625 D16 0.00101 -0.00000 0.00007 -0.00033 -0.00026 0.00076 D17 0.00820 0.00001 -0.00195 0.00125 -0.00070 0.00749 D18 -3.13985 0.00002 -0.00003 -0.00012 -0.00015 -3.14000 D19 -3.13101 0.00000 -0.00145 0.00041 -0.00104 -3.13205 D20 0.00412 0.00001 0.00047 -0.00096 -0.00048 0.00364 D21 -3.12637 -0.00002 -0.00096 -0.00113 -0.00209 -3.12846 D22 0.00919 -0.00001 -0.00069 -0.00055 -0.00123 0.00796 D23 0.00988 -0.00000 -0.00021 -0.00080 -0.00101 0.00887 D24 -3.13775 0.00000 0.00006 -0.00021 -0.00015 -3.13790 D25 0.01303 -0.00003 -0.00118 -0.00120 -0.00238 0.01065 D26 3.13148 0.00001 0.00018 0.00212 0.00231 3.13378 D27 -3.12944 -0.00004 -0.00126 -0.00117 -0.00243 -3.13187 D28 -0.01099 -0.00000 0.00010 0.00216 0.00225 -0.00874 D29 3.12425 0.00001 0.00163 0.00089 0.00252 3.12677 D30 -0.01130 0.00001 0.00136 0.00030 0.00166 -0.00963 D31 -0.01238 0.00001 0.00044 0.00159 0.00204 -0.01033 D32 3.13527 0.00000 0.00017 0.00101 0.00118 3.13645 D33 -0.02163 -0.00000 0.00370 -0.00184 0.00187 -0.01976 D34 3.12082 0.00001 0.00342 -0.00163 0.00177 3.12260 D35 3.12628 -0.00001 0.00181 -0.00050 0.00132 3.12760 D36 -0.01445 -0.00000 0.00153 -0.00030 0.00122 -0.01323 D37 -0.01733 0.00004 0.00138 0.00163 0.00300 -0.01432 D38 -3.13757 -0.00000 0.00009 -0.00144 -0.00134 -3.13891 D39 3.11823 0.00004 0.00165 0.00221 0.00386 3.12208 D40 -0.00201 0.00000 0.00037 -0.00086 -0.00049 -0.00250 D41 -3.10036 -0.00005 -0.00422 -0.00172 -0.00594 -3.10630 D42 0.04025 -0.00006 -0.00388 -0.00195 -0.00583 0.03442 D43 0.01803 -0.00001 -0.00284 0.00160 -0.00124 0.01679 D44 -3.12454 -0.00002 -0.00250 0.00137 -0.00113 -3.12568 D45 0.23607 -0.00008 -0.03197 -0.00534 -0.03732 0.19875 D46 -2.87398 -0.00012 -0.03542 -0.00506 -0.04048 -2.91446 D47 -2.90460 -0.00007 -0.03231 -0.00512 -0.03742 -2.94202 D48 0.26854 -0.00011 -0.03575 -0.00484 -0.04058 0.22796 D49 3.12397 0.00005 0.00387 -0.00008 0.00379 3.12776 D50 0.01260 0.00002 0.00058 0.00020 0.00078 0.01338 Item Value Threshold Converged? Maximum Force 0.002209 0.002500 YES RMS Force 0.000301 0.001667 YES Maximum Displacement 0.084833 0.010000 NO RMS Displacement 0.014474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.199370 0.000000 3 C 5.049883 1.412878 0.000000 4 C 5.577427 4.864569 5.075621 0.000000 5 C 6.302395 1.374120 2.406268 3.722377 0.000000 6 C 3.777114 2.431188 1.378316 4.272299 2.800324 7 C 6.001787 3.721939 4.219926 1.374883 2.459665 8 C 4.265819 5.077153 4.888843 1.406808 4.220024 9 C 5.326899 2.433857 2.801178 2.431626 1.421040 10 C 3.909972 2.848057 2.442300 2.850899 2.476003 11 C 3.213376 4.287766 3.791650 2.443670 3.771187 12 C 1.864572 5.355972 4.529554 3.743308 5.091827 13 O 2.223489 6.516085 5.729856 4.155817 6.148297 14 O 0.975361 5.248705 4.147842 4.840881 5.329944 15 H 7.172037 1.086393 2.171848 5.826405 2.140858 16 H 5.351128 2.166341 1.086762 6.139363 3.387260 17 H 6.423537 5.827759 6.134273 1.085941 4.601264 18 H 7.332478 2.142782 3.400767 4.032144 1.087326 19 H 2.958065 3.404393 2.128113 4.931904 3.879982 20 H 7.082675 4.033180 4.826242 2.142988 2.662334 21 H 4.287544 6.136327 5.855003 2.165737 5.304238 6 7 8 9 10 6 C 0.000000 7 C 3.752871 0.000000 8 C 3.785272 2.403430 0.000000 9 C 2.445935 1.418909 2.799124 0.000000 10 C 1.424174 2.477868 2.449064 1.440242 0.000000 11 C 2.544609 2.819056 1.387864 2.463981 1.441825 12 C 3.152873 4.302381 2.410788 3.887309 2.621551 13 O 4.355016 5.006987 2.751331 4.856446 3.721270 14 O 2.840611 5.131416 3.621429 4.379323 2.955002 15 H 3.409644 4.598899 6.135120 3.421429 3.934359 16 H 2.132061 5.306628 5.862395 3.887925 3.421168 17 H 5.358198 2.143402 2.162184 3.420278 3.936707 18 H 3.887561 2.660583 4.823668 2.160489 3.451065 19 H 1.079878 4.636366 4.167075 3.429728 2.167998 20 H 4.605181 1.087501 3.396749 2.160316 3.453209 21 H 4.660665 3.386590 1.084249 3.883331 3.420927 11 12 13 14 15 11 C 0.000000 12 C 1.492931 0.000000 13 O 2.396820 1.216902 0.000000 14 O 2.416515 1.359948 2.235153 0.000000 15 H 5.374137 6.422320 7.590558 6.238931 0.000000 16 H 4.672640 5.182143 6.376537 4.547936 2.494441 17 H 3.417520 4.571866 4.764914 5.762003 6.737521 18 H 4.623291 6.022508 7.015370 6.362297 2.478773 19 H 2.794195 2.847760 4.011377 2.122952 4.291974 20 H 3.906499 5.389229 6.066707 6.201557 4.723103 21 H 2.122878 2.524390 2.351313 3.861015 7.202223 16 17 18 19 20 16 H 0.000000 17 H 7.205440 0.000000 18 H 4.296278 4.724817 0.000000 19 H 2.440441 6.003341 4.967273 0.000000 20 H 5.894044 2.481902 2.399064 5.564473 0.000000 21 H 6.779944 2.491677 5.890861 4.865767 4.295695 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.990833 -2.278549 0.216135 2 6 0 3.061449 -0.958611 -0.028460 3 6 0 2.039000 -1.932777 -0.071150 4 6 0 -0.269134 2.586395 0.036247 5 6 0 2.723281 0.372559 0.014376 6 6 0 0.708968 -1.571254 -0.062779 7 6 0 1.039646 2.165374 0.048122 8 6 0 -1.303851 1.633795 0.004316 9 6 0 1.363157 0.784131 0.019646 10 6 0 0.315363 -0.203553 -0.010441 11 6 0 -1.046453 0.270055 -0.006986 12 6 0 -2.280409 -0.570256 -0.015509 13 8 0 -3.399813 -0.135365 -0.212119 14 8 0 -2.096229 -1.891373 0.249414 15 1 0 4.104474 -1.262460 -0.033465 16 1 0 2.303113 -2.986145 -0.112512 17 1 0 -0.511238 3.644869 0.053179 18 1 0 3.494218 1.138862 0.041083 19 1 0 -0.049864 -2.338867 -0.095643 20 1 0 1.852217 2.887623 0.075390 21 1 0 -2.339859 1.953419 -0.006815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3436787 0.7214538 0.4711355 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.3299850193 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.459439291 A.U. after 11 cycles Convg = 0.8392D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000600911 RMS 0.000105475 Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 7.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00171 0.01732 0.01783 0.01824 0.01852 Eigenvalues --- 0.01914 0.01930 0.01944 0.01948 0.01970 Eigenvalues --- 0.02010 0.02029 0.02049 0.02058 0.02066 Eigenvalues --- 0.02074 0.03936 0.06571 0.15524 0.15972 Eigenvalues --- 0.15998 0.16001 0.16009 0.16017 0.16052 Eigenvalues --- 0.16563 0.21972 0.22093 0.22642 0.23068 Eigenvalues --- 0.23462 0.24469 0.24919 0.28512 0.33301 Eigenvalues --- 0.37573 0.39835 0.39867 0.41633 0.42382 Eigenvalues --- 0.43606 0.43722 0.43765 0.43833 0.43851 Eigenvalues --- 0.43918 0.43960 0.44164 0.44192 0.44266 Eigenvalues --- 0.45065 0.45389 0.47113 0.48706 0.58568 Eigenvalues --- 0.73818 1.008981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.52796 -0.47955 -0.37655 0.40469 0.09370 DIIS coeff's: -0.08601 -0.06758 -0.01476 -0.00629 0.00440 Cosine: 0.729 > 0.500 Length: 1.369 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00693583 RMS(Int)= 0.00004964 Iteration 2 RMS(Cart)= 0.00006166 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84317 0.00059 0.00134 0.00006 0.00140 1.84457 R2 2.66995 0.00002 0.00004 -0.00005 -0.00001 2.66994 R3 2.59671 0.00002 -0.00024 0.00020 -0.00004 2.59667 R4 2.05299 0.00005 0.00014 0.00009 0.00022 2.05321 R5 2.60464 -0.00002 -0.00001 -0.00005 -0.00006 2.60458 R6 2.05368 0.00005 0.00021 0.00005 0.00026 2.05394 R7 2.59815 -0.00001 -0.00016 -0.00003 -0.00019 2.59796 R8 2.65848 0.00005 0.00016 -0.00011 0.00005 2.65853 R9 2.05213 0.00004 0.00015 0.00006 0.00021 2.05234 R10 2.68538 0.00003 0.00008 0.00006 0.00014 2.68552 R11 2.05475 0.00005 0.00038 -0.00011 0.00026 2.05501 R12 2.69130 0.00002 0.00021 -0.00002 0.00019 2.69149 R13 2.04067 0.00005 -0.00005 0.00009 0.00005 2.04072 R14 2.68135 0.00006 -0.00011 0.00028 0.00017 2.68152 R15 2.05508 0.00005 0.00032 -0.00005 0.00027 2.05535 R16 2.62268 -0.00007 -0.00031 0.00023 -0.00008 2.62260 R17 2.04893 0.00005 0.00010 0.00006 0.00016 2.04909 R18 2.72166 -0.00003 0.00016 -0.00009 0.00007 2.72174 R19 2.72465 -0.00007 0.00056 -0.00034 0.00022 2.72487 R20 2.82123 0.00060 0.00168 0.00063 0.00232 2.82355 R21 2.29961 -0.00010 0.00014 -0.00013 0.00001 2.29962 R22 2.56993 -0.00052 -0.00125 -0.00025 -0.00150 2.56843 A1 2.08379 0.00000 -0.00016 -0.00001 -0.00017 2.08362 A2 2.09647 -0.00002 -0.00001 -0.00010 -0.00011 2.09636 A3 2.10292 0.00002 0.00017 0.00011 0.00028 2.10320 A4 2.11447 0.00000 0.00027 -0.00009 0.00018 2.11465 A5 2.08700 -0.00002 -0.00034 0.00012 -0.00023 2.08678 A6 2.08171 0.00002 0.00008 -0.00003 0.00005 2.08176 A7 2.08631 -0.00003 -0.00022 -0.00007 -0.00029 2.08602 A8 2.10664 0.00003 0.00036 -0.00002 0.00034 2.10699 A9 2.09023 -0.00000 -0.00014 0.00009 -0.00005 2.09017 A10 2.11325 -0.00001 -0.00001 0.00005 0.00004 2.11329 A11 2.10483 0.00001 0.00046 -0.00028 0.00019 2.10501 A12 2.06510 -0.00000 -0.00045 0.00023 -0.00022 2.06488 A13 2.11625 -0.00001 -0.00003 0.00010 0.00007 2.11632 A14 2.08456 0.00001 0.00045 -0.00048 -0.00003 2.08452 A15 2.08238 -0.00001 -0.00042 0.00038 -0.00004 2.08234 A16 2.11176 -0.00000 0.00007 -0.00001 0.00006 2.11181 A17 2.10378 0.00002 0.00080 -0.00050 0.00030 2.10408 A18 2.06764 -0.00002 -0.00086 0.00051 -0.00036 2.06728 A19 2.12838 -0.00002 0.00023 0.00004 0.00027 2.12865 A20 2.09833 0.00001 0.00054 -0.00044 0.00010 2.09843 A21 2.05646 0.00002 -0.00077 0.00041 -0.00036 2.05610 A22 2.09467 -0.00000 -0.00062 0.00013 -0.00050 2.09418 A23 2.09166 -0.00001 0.00028 -0.00012 0.00016 2.09182 A24 2.09684 0.00001 0.00035 -0.00001 0.00034 2.09718 A25 2.04686 0.00002 -0.00033 0.00007 -0.00027 2.04660 A26 2.18533 0.00001 0.00087 -0.00010 0.00078 2.18611 A27 2.05085 -0.00004 -0.00053 0.00002 -0.00050 2.05035 A28 2.09204 0.00008 0.00012 0.00005 0.00017 2.09221 A29 1.98213 -0.00009 -0.00073 -0.00038 -0.00112 1.98101 A30 2.20902 0.00001 0.00062 0.00033 0.00095 2.20996 A31 2.16528 -0.00017 -0.00096 -0.00015 -0.00115 2.16413 A32 2.01943 -0.00010 0.00049 0.00002 0.00047 2.01990 A33 2.09812 0.00027 0.00068 0.00013 0.00075 2.09888 A34 1.82839 0.00005 0.00051 -0.00011 0.00041 1.82880 D1 -0.00660 -0.00000 0.00025 0.00005 0.00030 -0.00631 D2 3.13373 0.00000 0.00052 -0.00005 0.00047 3.13420 D3 3.13909 0.00000 0.00026 0.00015 0.00041 3.13950 D4 -0.00376 0.00001 0.00053 0.00005 0.00058 -0.00318 D5 0.00266 0.00001 -0.00024 0.00034 0.00011 0.00277 D6 -3.13457 0.00000 -0.00061 0.00039 -0.00022 -3.13479 D7 3.14014 -0.00000 -0.00025 0.00024 -0.00001 3.14013 D8 0.00291 -0.00000 -0.00062 0.00029 -0.00033 0.00257 D9 -0.00033 0.00000 0.00037 -0.00040 -0.00003 -0.00036 D10 -3.14099 -0.00000 0.00013 -0.00046 -0.00033 -3.14132 D11 -3.14067 -0.00000 0.00009 -0.00030 -0.00021 -3.14087 D12 0.00186 -0.00000 -0.00015 -0.00036 -0.00051 0.00135 D13 0.00741 -0.00001 -0.00029 -0.00047 -0.00076 0.00665 D14 -3.13877 -0.00000 -0.00020 0.00000 -0.00020 -3.13897 D15 -3.13625 -0.00001 -0.00054 -0.00015 -0.00069 -3.13694 D16 0.00076 -0.00000 -0.00045 0.00032 -0.00012 0.00063 D17 0.00749 -0.00000 -0.00028 -0.00050 -0.00078 0.00671 D18 -3.14000 0.00001 -0.00016 0.00057 0.00041 -3.13959 D19 -3.13205 -0.00000 -0.00004 -0.00082 -0.00086 -3.13291 D20 0.00364 0.00001 0.00008 0.00025 0.00033 0.00397 D21 -3.12846 -0.00001 -0.00086 -0.00011 -0.00098 -3.12944 D22 0.00796 -0.00001 -0.00037 -0.00039 -0.00076 0.00720 D23 0.00887 -0.00000 -0.00050 -0.00016 -0.00066 0.00821 D24 -3.13790 -0.00001 -0.00000 -0.00043 -0.00044 -3.13834 D25 0.01065 -0.00000 -0.00095 0.00034 -0.00060 0.01005 D26 3.13378 -0.00001 0.00019 -0.00023 -0.00005 3.13374 D27 -3.13187 0.00000 -0.00071 0.00040 -0.00031 -3.13218 D28 -0.00874 -0.00001 0.00043 -0.00018 0.00025 -0.00849 D29 3.12677 0.00000 0.00073 0.00026 0.00100 3.12777 D30 -0.00963 0.00000 0.00024 0.00054 0.00078 -0.00885 D31 -0.01033 -0.00000 0.00064 -0.00019 0.00045 -0.00989 D32 3.13645 -0.00000 0.00014 0.00008 0.00023 3.13668 D33 -0.01976 0.00002 0.00090 0.00136 0.00226 -0.01750 D34 3.12260 0.00002 0.00126 0.00072 0.00199 3.12458 D35 3.12760 0.00000 0.00078 0.00032 0.00110 3.12869 D36 -0.01323 0.00001 0.00113 -0.00032 0.00082 -0.01241 D37 -0.01432 0.00000 0.00094 0.00005 0.00099 -0.01334 D38 -3.13891 0.00001 -0.00012 0.00058 0.00046 -3.13845 D39 3.12208 0.00000 0.00143 -0.00023 0.00120 3.12329 D40 -0.00250 0.00001 0.00037 0.00030 0.00067 -0.00183 D41 -3.10630 -0.00001 -0.00207 -0.00065 -0.00272 -3.10902 D42 0.03442 -0.00001 -0.00250 0.00009 -0.00240 0.03201 D43 0.01679 -0.00002 -0.00093 -0.00123 -0.00216 0.01463 D44 -3.12568 -0.00002 -0.00136 -0.00049 -0.00184 -3.12752 D45 0.19875 0.00001 -0.01630 -0.00018 -0.01648 0.18227 D46 -2.91446 -0.00007 -0.01895 -0.00037 -0.01932 -2.93378 D47 -2.94202 0.00001 -0.01590 -0.00087 -0.01678 -2.95880 D48 0.22796 -0.00007 -0.01855 -0.00107 -0.01961 0.20835 D49 3.12776 0.00002 0.00084 -0.00000 0.00083 3.12860 D50 0.01338 -0.00005 -0.00167 -0.00018 -0.00185 0.01153 Item Value Threshold Converged? Maximum Force 0.000601 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.038604 0.010000 NO RMS Displacement 0.006938 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.202387 0.000000 3 C 5.052339 1.412873 0.000000 4 C 5.579901 4.864662 5.075893 0.000000 5 C 6.305332 1.374101 2.406127 3.722211 0.000000 6 C 3.779107 2.431279 1.378283 4.272928 2.800301 7 C 6.004483 3.721846 4.219871 1.374780 2.459454 8 C 4.267528 5.077246 4.889121 1.406835 4.219765 9 C 5.329317 2.433931 2.801031 2.431655 1.421114 10 C 3.911877 2.848378 2.442409 2.851440 2.476213 11 C 3.215049 4.288161 3.792159 2.443837 3.771207 12 C 1.864693 5.358590 4.532417 3.743883 5.093766 13 O 2.224002 6.519658 5.734769 4.153122 6.149969 14 O 0.976103 5.250091 4.148089 4.843321 5.331777 15 H 7.175222 1.086512 2.171873 5.826596 2.141109 16 H 5.353468 2.166309 1.086899 6.139849 3.387193 17 H 6.425922 5.827983 6.134670 1.086053 4.601281 18 H 7.335616 2.142993 3.400862 4.031465 1.087466 19 H 2.959244 3.404459 2.128085 4.932818 3.879982 20 H 7.085702 4.032458 4.825696 2.143193 2.661591 21 H 4.288268 6.136485 5.855320 2.165894 5.304064 6 7 8 9 10 6 C 0.000000 7 C 3.753102 0.000000 8 C 3.785847 2.403161 0.000000 9 C 2.445856 1.418998 2.798793 0.000000 10 C 1.424276 2.478220 2.449249 1.440281 0.000000 11 C 2.545315 2.818974 1.387821 2.463736 1.441940 12 C 3.155791 4.303366 2.410914 3.888691 2.623379 13 O 4.359957 5.005679 2.748504 4.856984 3.723313 14 O 2.840174 5.133785 3.622952 4.380898 2.955549 15 H 3.409761 4.598956 6.135325 3.421720 3.934796 16 H 2.132174 5.306714 5.862962 3.887917 3.421418 17 H 5.358944 2.143608 2.162270 3.420546 3.937357 18 H 3.887675 2.659966 4.823042 2.160529 3.451278 19 H 1.079903 4.636755 4.168024 3.429706 2.168086 20 H 4.605112 1.087643 3.396792 2.160289 3.453471 21 H 4.661219 3.386487 1.084334 3.883082 3.421024 11 12 13 14 15 11 C 0.000000 12 C 1.494158 0.000000 13 O 2.397214 1.216908 0.000000 14 O 2.417264 1.359152 2.234939 0.000000 15 H 5.374651 6.425085 7.594443 6.240443 0.000000 16 H 4.673429 5.185365 6.382693 4.547710 2.494242 17 H 3.417711 4.572045 4.760962 5.764625 6.737838 18 H 4.623114 6.024168 7.016158 6.364540 2.479324 19 H 2.795199 2.851038 4.017984 2.120424 4.292008 20 H 3.906556 5.390364 6.065393 6.204284 4.722455 21 H 2.122682 2.523262 2.345739 3.861878 7.202498 16 17 18 19 20 16 H 0.000000 17 H 7.206044 0.000000 18 H 4.296446 4.724261 0.000000 19 H 2.440504 6.004372 4.967411 0.000000 20 H 5.893570 2.482528 2.397674 5.564604 0.000000 21 H 6.780569 2.491850 5.890329 4.866703 4.295991 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.992123 -2.282001 0.197868 2 6 0 3.062904 -0.956862 -0.026332 3 6 0 2.041200 -1.931958 -0.065300 4 6 0 -0.270058 2.586121 0.033400 5 6 0 2.723489 0.374082 0.012870 6 6 0 0.710856 -1.571704 -0.057236 7 6 0 1.038807 2.165670 0.044081 8 6 0 -1.304181 1.632741 0.004380 9 6 0 1.362917 0.784425 0.018195 10 6 0 0.315835 -0.204157 -0.008923 11 6 0 -1.046210 0.269147 -0.006116 12 6 0 -2.281762 -0.571005 -0.014169 13 8 0 -3.402127 -0.131685 -0.194849 14 8 0 -2.096332 -1.895457 0.228188 15 1 0 4.106246 -1.260044 -0.031430 16 1 0 2.306389 -2.985322 -0.103343 17 1 0 -0.512949 3.644550 0.048973 18 1 0 3.493663 1.141439 0.036894 19 1 0 -0.047246 -2.340179 -0.087515 20 1 0 1.851451 2.888138 0.068916 21 1 0 -2.340532 1.951560 -0.006178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3442182 0.7211469 0.4707942 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.2723211983 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -574.459443565 A.U. after 11 cycles Convg = 0.5381D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000130410 RMS 0.000034027 Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 3.71D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00137 0.01684 0.01794 0.01825 0.01860 Eigenvalues --- 0.01915 0.01930 0.01944 0.01951 0.01971 Eigenvalues --- 0.02011 0.02029 0.02049 0.02057 0.02064 Eigenvalues --- 0.02084 0.03920 0.06654 0.15397 0.15940 Eigenvalues --- 0.15999 0.16004 0.16010 0.16015 0.16047 Eigenvalues --- 0.16202 0.21965 0.22082 0.22678 0.23026 Eigenvalues --- 0.23577 0.24091 0.24777 0.27108 0.31856 Eigenvalues --- 0.34756 0.37584 0.39895 0.41306 0.42168 Eigenvalues --- 0.43578 0.43722 0.43764 0.43804 0.43843 Eigenvalues --- 0.43905 0.43957 0.44132 0.44149 0.44267 Eigenvalues --- 0.44484 0.45333 0.45825 0.49508 0.64078 Eigenvalues --- 0.71225 1.010111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.10864 0.01468 -0.23926 0.16198 -0.01667 DIIS coeff's: -0.00243 -0.02475 -0.00505 0.00470 -0.00325 DIIS coeff's: 0.00140 Cosine: 0.804 > 0.500 Length: 0.751 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00202108 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84457 -0.00008 0.00007 -0.00010 -0.00003 1.84454 R2 2.66994 0.00001 -0.00002 0.00001 -0.00000 2.66994 R3 2.59667 0.00000 0.00003 -0.00006 -0.00003 2.59665 R4 2.05321 -0.00003 -0.00011 0.00004 -0.00007 2.05314 R5 2.60458 0.00001 0.00001 0.00003 0.00004 2.60462 R6 2.05394 -0.00004 -0.00010 0.00003 -0.00007 2.05387 R7 2.59796 0.00004 0.00003 0.00004 0.00006 2.59802 R8 2.65853 0.00003 -0.00003 0.00004 0.00000 2.65854 R9 2.05234 -0.00003 -0.00012 0.00004 -0.00008 2.05227 R10 2.68552 -0.00001 0.00003 -0.00004 -0.00002 2.68550 R11 2.05501 -0.00005 -0.00009 -0.00002 -0.00011 2.05490 R12 2.69149 -0.00003 -0.00001 0.00002 0.00001 2.69150 R13 2.04072 0.00000 -0.00014 0.00006 -0.00007 2.04065 R14 2.68152 -0.00002 -0.00002 -0.00003 -0.00005 2.68147 R15 2.05535 -0.00004 -0.00009 -0.00001 -0.00009 2.05525 R16 2.62260 -0.00003 0.00004 -0.00008 -0.00004 2.62256 R17 2.04909 -0.00003 -0.00014 0.00006 -0.00008 2.04901 R18 2.72174 -0.00002 0.00001 0.00001 0.00002 2.72176 R19 2.72487 -0.00012 -0.00003 -0.00008 -0.00012 2.72476 R20 2.82355 0.00011 0.00033 0.00015 0.00048 2.82403 R21 2.29962 -0.00007 -0.00000 -0.00006 -0.00006 2.29956 R22 2.56843 -0.00013 -0.00028 0.00000 -0.00028 2.56814 A1 2.08362 0.00001 -0.00003 0.00001 -0.00001 2.08361 A2 2.09636 -0.00000 -0.00003 0.00004 0.00001 2.09637 A3 2.10320 -0.00001 0.00005 -0.00005 0.00000 2.10320 A4 2.11465 -0.00001 0.00007 -0.00005 0.00002 2.11467 A5 2.08678 0.00001 -0.00004 0.00005 0.00001 2.08678 A6 2.08176 0.00000 -0.00002 -0.00001 -0.00003 2.08173 A7 2.08602 0.00001 -0.00002 0.00007 0.00004 2.08607 A8 2.10699 -0.00001 0.00004 -0.00008 -0.00004 2.10695 A9 2.09017 -0.00000 -0.00001 0.00001 -0.00001 2.09017 A10 2.11329 -0.00001 -0.00007 0.00004 -0.00002 2.11327 A11 2.10501 -0.00001 -0.00002 -0.00006 -0.00008 2.10493 A12 2.06488 0.00002 0.00009 0.00002 0.00011 2.06498 A13 2.11632 -0.00001 -0.00001 0.00002 0.00002 2.11634 A14 2.08452 0.00000 -0.00006 -0.00008 -0.00013 2.08439 A15 2.08234 0.00001 0.00006 0.00006 0.00012 2.08245 A16 2.11181 -0.00002 -0.00005 -0.00002 -0.00008 2.11174 A17 2.10408 0.00000 0.00004 -0.00006 -0.00002 2.10406 A18 2.06728 0.00002 0.00001 0.00008 0.00010 2.06738 A19 2.12865 -0.00004 0.00009 -0.00010 -0.00001 2.12864 A20 2.09843 -0.00000 -0.00003 -0.00003 -0.00007 2.09837 A21 2.05610 0.00004 -0.00005 0.00013 0.00007 2.05617 A22 2.09418 0.00003 -0.00017 0.00008 -0.00009 2.09408 A23 2.09182 -0.00001 0.00010 -0.00002 0.00009 2.09190 A24 2.09718 -0.00002 0.00007 -0.00007 0.00001 2.09719 A25 2.04660 0.00003 -0.00007 -0.00002 -0.00008 2.04651 A26 2.18611 -0.00008 0.00008 -0.00004 0.00004 2.18615 A27 2.05035 0.00005 -0.00001 0.00006 0.00006 2.05041 A28 2.09221 0.00002 -0.00007 0.00005 -0.00002 2.09219 A29 1.98101 0.00009 -0.00010 -0.00004 -0.00014 1.98087 A30 2.20996 -0.00011 0.00017 -0.00001 0.00016 2.21012 A31 2.16413 0.00006 0.00010 -0.00007 0.00002 2.16414 A32 2.01990 -0.00009 -0.00005 0.00010 0.00004 2.01994 A33 2.09888 0.00003 -0.00000 -0.00003 -0.00004 2.09884 A34 1.82880 0.00002 0.00004 0.00011 0.00015 1.82895 D1 -0.00631 0.00000 0.00021 -0.00000 0.00020 -0.00610 D2 3.13420 0.00001 0.00024 0.00005 0.00030 3.13450 D3 3.13950 -0.00000 0.00006 -0.00000 0.00006 3.13956 D4 -0.00318 0.00000 0.00010 0.00005 0.00015 -0.00302 D5 0.00277 -0.00000 -0.00011 -0.00003 -0.00014 0.00263 D6 -3.13479 -0.00000 -0.00021 -0.00001 -0.00022 -3.13501 D7 3.14013 0.00000 0.00004 -0.00003 0.00001 3.14014 D8 0.00257 -0.00000 -0.00007 -0.00001 -0.00007 0.00250 D9 -0.00036 0.00000 0.00001 0.00004 0.00005 -0.00031 D10 -3.14132 0.00000 -0.00007 0.00011 0.00004 -3.14128 D11 -3.14087 -0.00000 -0.00003 -0.00002 -0.00005 -3.14092 D12 0.00135 0.00000 -0.00011 0.00006 -0.00005 0.00130 D13 0.00665 -0.00000 -0.00014 0.00001 -0.00013 0.00651 D14 -3.13897 -0.00000 -0.00007 -0.00002 -0.00010 -3.13906 D15 -3.13694 -0.00000 -0.00007 -0.00008 -0.00015 -3.13709 D16 0.00063 -0.00000 -0.00001 -0.00010 -0.00011 0.00052 D17 0.00671 0.00000 -0.00017 0.00007 -0.00009 0.00662 D18 -3.13959 -0.00000 -0.00009 -0.00019 -0.00029 -3.13988 D19 -3.13291 0.00000 -0.00023 0.00015 -0.00008 -3.13299 D20 0.00397 -0.00000 -0.00016 -0.00011 -0.00027 0.00370 D21 -3.12944 -0.00001 -0.00033 -0.00016 -0.00050 -3.12993 D22 0.00720 -0.00000 -0.00020 0.00003 -0.00017 0.00702 D23 0.00821 -0.00001 -0.00023 -0.00018 -0.00042 0.00780 D24 -3.13834 -0.00000 -0.00010 0.00001 -0.00009 -3.13843 D25 0.01005 -0.00001 -0.00031 -0.00004 -0.00035 0.00970 D26 3.13374 0.00001 0.00032 0.00011 0.00043 3.13417 D27 -3.13218 -0.00001 -0.00023 -0.00012 -0.00035 -3.13252 D28 -0.00849 0.00000 0.00040 0.00003 0.00044 -0.00805 D29 3.12777 0.00001 0.00038 0.00012 0.00049 3.12826 D30 -0.00885 0.00000 0.00024 -0.00007 0.00017 -0.00868 D31 -0.00989 0.00001 0.00031 0.00015 0.00046 -0.00943 D32 3.13668 0.00000 0.00018 -0.00004 0.00013 3.13682 D33 -0.01750 0.00000 0.00036 -0.00008 0.00028 -0.01722 D34 3.12458 0.00000 0.00014 0.00012 0.00027 3.12485 D35 3.12869 0.00000 0.00029 0.00018 0.00047 3.12916 D36 -0.01241 0.00000 0.00007 0.00038 0.00046 -0.01195 D37 -0.01334 0.00001 0.00040 0.00001 0.00041 -0.01293 D38 -3.13845 -0.00000 -0.00018 -0.00013 -0.00031 -3.13876 D39 3.12329 0.00001 0.00053 0.00020 0.00073 3.12402 D40 -0.00183 0.00000 -0.00005 0.00006 0.00001 -0.00181 D41 -3.10902 -0.00001 -0.00088 -0.00014 -0.00101 -3.11004 D42 0.03201 -0.00001 -0.00063 -0.00037 -0.00100 0.03101 D43 0.01463 -0.00000 -0.00025 0.00001 -0.00023 0.01440 D44 -3.12752 -0.00000 -0.00000 -0.00022 -0.00022 -3.12774 D45 0.18227 0.00000 -0.00476 -0.00020 -0.00496 0.17731 D46 -2.93378 -0.00003 -0.00560 -0.00018 -0.00578 -2.93956 D47 -2.95880 0.00000 -0.00499 0.00002 -0.00497 -2.96377 D48 0.20835 -0.00003 -0.00584 0.00004 -0.00580 0.20255 D49 3.12860 0.00001 0.00028 -0.00009 0.00019 3.12878 D50 0.01153 -0.00002 -0.00054 -0.00008 -0.00061 0.01091 Item Value Threshold Converged? Maximum Force 0.000130 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.011512 0.010000 NO RMS Displacement 0.002021 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.202221 0.000000 3 C 5.051897 1.412870 0.000000 4 C 5.580404 4.864585 5.075809 0.000000 5 C 6.305418 1.374087 2.406104 3.722139 0.000000 6 C 3.778654 2.431308 1.378303 4.272853 2.800310 7 C 6.004938 3.721750 4.219784 1.374813 2.459358 8 C 4.267975 5.077219 4.889083 1.406837 4.219740 9 C 5.329507 2.433895 2.800966 2.431609 1.421104 10 C 3.911873 2.848446 2.442442 2.851352 2.476276 11 C 3.215266 4.288169 3.792147 2.443814 3.771217 12 C 1.864655 5.358948 4.532754 3.744018 5.094106 13 O 2.223926 6.520440 5.735711 4.152843 6.150504 14 O 0.976090 5.249716 4.147300 4.843877 5.331753 15 H 7.174982 1.086474 2.171848 5.826485 2.141066 16 H 5.352750 2.166279 1.086859 6.139730 3.387138 17 H 6.426490 5.827860 6.134544 1.086013 4.601160 18 H 7.335769 2.142883 3.400757 4.031450 1.087408 19 H 2.958499 3.404393 2.127988 4.932850 3.879949 20 H 7.086155 4.032387 4.825620 2.143168 2.661531 21 H 4.288845 6.136442 5.855294 2.165819 5.303999 6 7 8 9 10 6 C 0.000000 7 C 3.753056 0.000000 8 C 3.785802 2.403222 0.000000 9 C 2.445808 1.418972 2.798775 0.000000 10 C 1.424280 2.478212 2.449165 1.440292 0.000000 11 C 2.545289 2.819023 1.387800 2.463736 1.441879 12 C 3.156106 4.303653 2.411001 3.888992 2.623658 13 O 4.360845 5.005764 2.748166 4.857340 3.723792 14 O 2.839272 5.134258 3.623427 4.381022 2.955367 15 H 3.409759 4.598821 6.135262 3.421655 3.934827 16 H 2.132143 5.306591 5.862884 3.887814 3.421398 17 H 5.358831 2.143581 2.162235 3.420458 3.937229 18 H 3.887627 2.659919 4.823048 2.160540 3.451313 19 H 1.079863 4.636778 4.168112 3.429683 2.168130 20 H 4.605064 1.087593 3.396787 2.160286 3.453458 21 H 4.661195 3.386476 1.084290 3.883023 3.420934 11 12 13 14 15 11 C 0.000000 12 C 1.494413 0.000000 13 O 2.397429 1.216877 0.000000 14 O 2.417391 1.359003 2.234753 0.000000 15 H 5.374621 6.425407 7.595229 6.239998 0.000000 16 H 4.673372 5.185638 6.383731 4.546591 2.494221 17 H 3.417648 4.572093 4.760442 5.765267 6.737681 18 H 4.623124 6.024485 7.016589 6.364627 2.479185 19 H 2.795303 2.851466 4.019199 2.118899 4.291894 20 H 3.906556 5.390598 6.065381 6.204774 4.722354 21 H 2.122675 2.523261 2.345025 3.862475 7.202416 16 17 18 19 20 16 H 0.000000 17 H 7.205885 0.000000 18 H 4.296307 4.724210 0.000000 19 H 2.440331 6.004373 4.967321 0.000000 20 H 5.893461 2.482458 2.397700 5.564595 0.000000 21 H 6.780516 2.491742 5.890280 4.866854 4.295900 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.991860 -2.282861 0.192718 2 6 0 3.063002 -0.956754 -0.025558 3 6 0 2.041314 -1.931904 -0.063515 4 6 0 -0.270012 2.586102 0.032562 5 6 0 2.723547 0.374198 0.012555 6 6 0 0.710937 -1.571686 -0.055778 7 6 0 1.038908 2.165708 0.042951 8 6 0 -1.304143 1.632709 0.004207 9 6 0 1.362963 0.784467 0.017586 10 6 0 0.315841 -0.204107 -0.008894 11 6 0 -1.046160 0.269137 -0.006025 12 6 0 -2.282032 -0.571001 -0.013729 13 8 0 -3.402852 -0.130908 -0.189423 14 8 0 -2.095999 -1.896425 0.221920 15 1 0 4.106317 -1.259897 -0.030434 16 1 0 2.306502 -2.985269 -0.100412 17 1 0 -0.512899 3.644495 0.047873 18 1 0 3.493720 1.141493 0.035991 19 1 0 -0.047005 -2.340296 -0.085224 20 1 0 1.851474 2.888209 0.067182 21 1 0 -2.340439 1.951572 -0.005844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3443420 0.7211464 0.4707307 211 basis functions, 396 primitive gaussians, 211 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.2743796775 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -574.459444038 A.U. after 9 cycles Convg = 0.3436D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000068952 RMS 0.000012102 Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.11D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00104 0.01637 0.01801 0.01825 0.01867 Eigenvalues --- 0.01918 0.01931 0.01945 0.01969 0.01977 Eigenvalues --- 0.02015 0.02030 0.02049 0.02058 0.02065 Eigenvalues --- 0.02091 0.03849 0.06617 0.15373 0.15811 Eigenvalues --- 0.15986 0.16000 0.16004 0.16013 0.16060 Eigenvalues --- 0.16276 0.21659 0.21965 0.22099 0.22772 Eigenvalues --- 0.23520 0.24330 0.24768 0.26303 0.32639 Eigenvalues --- 0.34327 0.37694 0.39809 0.41318 0.42154 Eigenvalues --- 0.43484 0.43694 0.43741 0.43777 0.43853 Eigenvalues --- 0.43915 0.43987 0.44102 0.44179 0.44252 Eigenvalues --- 0.44860 0.45353 0.45834 0.51429 0.60049 Eigenvalues --- 0.70006 1.003981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.31891 -0.26103 -0.08503 0.06554 -0.01680 DIIS coeff's: -0.03331 0.01372 -0.00321 0.00322 -0.00221 DIIS coeff's: 0.00031 -0.00010 Cosine: 0.966 > 0.500 Length: 0.580 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00173425 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.84454 -0.00007 -0.00006 -0.00006 -0.00012 1.84443 R2 2.66994 0.00000 -0.00002 0.00000 -0.00001 2.66992 R3 2.59665 0.00001 0.00000 -0.00000 0.00000 2.59665 R4 2.05314 -0.00001 -0.00002 0.00000 -0.00002 2.05312 R5 2.60462 -0.00000 0.00003 -0.00002 0.00001 2.60463 R6 2.05387 -0.00001 -0.00002 -0.00000 -0.00003 2.05384 R7 2.59802 0.00000 0.00002 -0.00003 -0.00000 2.59801 R8 2.65854 0.00001 -0.00003 0.00000 -0.00003 2.65851 R9 2.05227 -0.00000 -0.00002 0.00000 -0.00002 2.05225 R10 2.68550 -0.00000 -0.00001 -0.00000 -0.00001 2.68549 R11 2.05490 -0.00001 -0.00004 0.00001 -0.00003 2.05487 R12 2.69150 -0.00001 0.00000 0.00002 0.00002 2.69152 R13 2.04065 0.00000 -0.00004 -0.00000 -0.00004 2.04060 R14 2.68147 -0.00000 -0.00001 -0.00001 -0.00002 2.68145 R15 2.05525 -0.00001 -0.00004 0.00000 -0.00003 2.05522 R16 2.62256 -0.00000 0.00004 -0.00001 0.00003 2.62259 R17 2.04901 -0.00001 -0.00003 0.00000 -0.00003 2.04898 R18 2.72176 -0.00000 0.00002 0.00003 0.00005 2.72181 R19 2.72476 -0.00004 -0.00000 0.00002 0.00002 2.72478 R20 2.82403 0.00001 0.00010 0.00002 0.00012 2.82415 R21 2.29956 -0.00001 0.00002 -0.00000 0.00002 2.29958 R22 2.56814 -0.00004 -0.00019 0.00001 -0.00018 2.56797 A1 2.08361 0.00000 -0.00004 0.00001 -0.00003 2.08358 A2 2.09637 -0.00000 0.00002 0.00001 0.00003 2.09640 A3 2.10320 -0.00000 0.00002 -0.00002 -0.00000 2.10320 A4 2.11467 -0.00001 0.00002 -0.00001 0.00001 2.11468 A5 2.08678 0.00001 0.00002 0.00001 0.00002 2.08681 A6 2.08173 0.00000 -0.00004 0.00000 -0.00004 2.08170 A7 2.08607 0.00000 -0.00001 0.00002 0.00000 2.08607 A8 2.10695 -0.00001 0.00000 -0.00002 -0.00002 2.10692 A9 2.09017 0.00000 0.00001 0.00001 0.00002 2.09019 A10 2.11327 0.00000 0.00002 0.00000 0.00002 2.11328 A11 2.10493 -0.00000 -0.00002 0.00000 -0.00002 2.10491 A12 2.06498 0.00000 0.00001 -0.00001 0.00000 2.06499 A13 2.11634 -0.00000 0.00003 0.00001 0.00004 2.11638 A14 2.08439 0.00000 -0.00009 -0.00001 -0.00010 2.08429 A15 2.08245 0.00000 0.00006 -0.00000 0.00006 2.08251 A16 2.11174 -0.00000 -0.00002 0.00001 -0.00001 2.11173 A17 2.10406 -0.00000 -0.00002 -0.00002 -0.00004 2.10403 A18 2.06738 0.00001 0.00004 0.00000 0.00004 2.06742 A19 2.12864 -0.00001 0.00005 -0.00002 0.00003 2.12867 A20 2.09837 -0.00000 -0.00002 -0.00001 -0.00003 2.09833 A21 2.05617 0.00001 -0.00003 0.00003 0.00000 2.05617 A22 2.09408 0.00002 -0.00007 0.00002 -0.00005 2.09403 A23 2.09190 -0.00001 0.00004 -0.00001 0.00004 2.09194 A24 2.09719 -0.00001 0.00003 -0.00001 0.00002 2.09720 A25 2.04651 0.00001 -0.00007 -0.00001 -0.00008 2.04644 A26 2.18615 -0.00003 0.00007 0.00002 0.00009 2.18624 A27 2.05041 0.00001 0.00001 -0.00001 -0.00001 2.05040 A28 2.09219 0.00001 -0.00005 0.00002 -0.00003 2.09216 A29 1.98087 0.00003 -0.00011 -0.00002 -0.00013 1.98074 A30 2.21012 -0.00004 0.00016 0.00000 0.00016 2.21028 A31 2.16414 0.00001 -0.00003 -0.00003 -0.00006 2.16408 A32 2.01994 -0.00003 0.00018 -0.00000 0.00018 2.02012 A33 2.09884 0.00002 -0.00014 0.00003 -0.00011 2.09873 A34 1.82895 -0.00000 -0.00002 0.00002 0.00001 1.82896 D1 -0.00610 0.00000 0.00007 0.00010 0.00016 -0.00594 D2 3.13450 0.00000 0.00010 0.00006 0.00015 3.13466 D3 3.13956 0.00000 0.00002 0.00003 0.00005 3.13961 D4 -0.00302 0.00000 0.00006 -0.00002 0.00004 -0.00298 D5 0.00263 -0.00000 -0.00001 -0.00004 -0.00005 0.00258 D6 -3.13501 -0.00000 -0.00007 -0.00009 -0.00015 -3.13516 D7 3.14014 0.00000 0.00003 0.00004 0.00006 3.14020 D8 0.00250 -0.00000 -0.00003 -0.00001 -0.00004 0.00246 D9 -0.00031 -0.00000 0.00001 -0.00004 -0.00003 -0.00034 D10 -3.14128 0.00000 -0.00003 -0.00004 -0.00007 -3.14135 D11 -3.14092 0.00000 -0.00002 0.00000 -0.00002 -3.14094 D12 0.00130 0.00000 -0.00006 0.00000 -0.00006 0.00124 D13 0.00651 -0.00000 -0.00008 -0.00007 -0.00014 0.00637 D14 -3.13906 -0.00000 0.00003 -0.00009 -0.00006 -3.13912 D15 -3.13709 -0.00000 -0.00011 0.00004 -0.00007 -3.13716 D16 0.00052 0.00000 -0.00000 0.00001 0.00001 0.00053 D17 0.00662 -0.00000 -0.00024 0.00002 -0.00022 0.00639 D18 -3.13988 0.00000 -0.00017 0.00017 0.00000 -3.13988 D19 -3.13299 -0.00000 -0.00021 -0.00008 -0.00029 -3.13328 D20 0.00370 0.00000 -0.00014 0.00007 -0.00007 0.00363 D21 -3.12993 -0.00000 -0.00023 -0.00004 -0.00027 -3.13020 D22 0.00702 -0.00000 -0.00012 -0.00008 -0.00019 0.00683 D23 0.00780 -0.00000 -0.00018 0.00001 -0.00017 0.00763 D24 -3.13843 -0.00000 -0.00006 -0.00003 -0.00009 -3.13853 D25 0.00970 -0.00000 -0.00014 -0.00007 -0.00021 0.00949 D26 3.13417 0.00000 0.00019 0.00004 0.00023 3.13440 D27 -3.13252 -0.00000 -0.00010 -0.00007 -0.00017 -3.13269 D28 -0.00805 0.00000 0.00023 0.00004 0.00028 -0.00777 D29 3.12826 0.00000 0.00031 0.00002 0.00033 3.12859 D30 -0.00868 0.00000 0.00019 0.00006 0.00026 -0.00842 D31 -0.00943 0.00000 0.00020 0.00004 0.00025 -0.00918 D32 3.13682 0.00000 0.00009 0.00009 0.00017 3.13699 D33 -0.01722 0.00000 0.00043 0.00003 0.00047 -0.01675 D34 3.12485 0.00000 0.00028 0.00014 0.00042 3.12528 D35 3.12916 0.00000 0.00036 -0.00012 0.00025 3.12941 D36 -0.01195 0.00000 0.00021 -0.00001 0.00021 -0.01175 D37 -0.01293 0.00000 0.00019 0.00013 0.00032 -0.01261 D38 -3.13876 0.00000 -0.00012 0.00003 -0.00009 -3.13885 D39 3.12402 0.00000 0.00030 0.00009 0.00039 3.12441 D40 -0.00181 0.00000 -0.00000 -0.00001 -0.00002 -0.00183 D41 -3.11004 -0.00001 -0.00063 -0.00014 -0.00078 -3.11082 D42 0.03101 -0.00001 -0.00046 -0.00027 -0.00073 0.03028 D43 0.01440 -0.00000 -0.00031 -0.00003 -0.00034 0.01406 D44 -3.12774 -0.00000 -0.00013 -0.00016 -0.00029 -3.12802 D45 0.17731 -0.00000 -0.00419 -0.00006 -0.00425 0.17306 D46 -2.93956 -0.00002 -0.00479 -0.00007 -0.00486 -2.94442 D47 -2.96377 -0.00000 -0.00435 0.00006 -0.00429 -2.96806 D48 0.20255 -0.00002 -0.00496 0.00005 -0.00491 0.19764 D49 3.12878 0.00001 0.00026 0.00002 0.00028 3.12906 D50 0.01091 -0.00001 -0.00032 0.00000 -0.00031 0.01060 Item Value Threshold Converged? Maximum Force 0.000069 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.009791 0.010000 YES RMS Displacement 0.001734 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 0.9761 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4129 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3741 -DE/DX = 0.0 ! ! R4 R(2,15) 1.0865 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3783 -DE/DX = 0.0 ! ! R6 R(3,16) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3748 -DE/DX = 0.0 ! ! R8 R(4,8) 1.4068 -DE/DX = 0.0 ! ! R9 R(4,17) 1.086 -DE/DX = 0.0 ! ! R10 R(5,9) 1.4211 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0874 -DE/DX = 0.0 ! ! R12 R(6,10) 1.4243 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0799 -DE/DX = 0.0 ! ! R14 R(7,9) 1.419 -DE/DX = 0.0 ! ! R15 R(7,20) 1.0876 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3878 -DE/DX = 0.0 ! ! R17 R(8,21) 1.0843 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4403 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4419 -DE/DX = 0.0 ! ! R20 R(11,12) 1.4944 -DE/DX = 0.0 ! ! R21 R(12,13) 1.2169 -DE/DX = 0.0 ! ! R22 R(12,14) 1.359 -DE/DX = 0.0 ! ! A1 A(3,2,5) 119.3819 -DE/DX = 0.0 ! ! A2 A(3,2,15) 120.1132 -DE/DX = 0.0 ! ! A3 A(5,2,15) 120.5046 -DE/DX = 0.0 ! ! A4 A(2,3,6) 121.1616 -DE/DX = 0.0 ! ! A5 A(2,3,16) 119.5638 -DE/DX = 0.0 ! ! A6 A(6,3,16) 119.2745 -DE/DX = 0.0 ! ! A7 A(7,4,8) 119.5229 -DE/DX = 0.0 ! ! A8 A(7,4,17) 120.7191 -DE/DX = 0.0 ! ! A9 A(8,4,17) 119.7578 -DE/DX = 0.0 ! ! A10 A(2,5,9) 121.0812 -DE/DX = 0.0 ! ! A11 A(2,5,18) 120.6036 -DE/DX = 0.0 ! ! A12 A(9,5,18) 118.3148 -DE/DX = 0.0 ! ! A13 A(3,6,10) 121.2574 -DE/DX = 0.0 ! ! A14 A(3,6,19) 119.4267 -DE/DX = 0.0 ! ! A15 A(10,6,19) 119.3159 -DE/DX = 0.0 ! ! A16 A(4,7,9) 120.9937 -DE/DX = 0.0 ! ! A17 A(4,7,20) 120.5538 -DE/DX = 0.0 ! ! A18 A(9,7,20) 118.4521 -DE/DX = 0.0 ! ! A19 A(4,8,11) 121.9621 -DE/DX = 0.0 ! ! A20 A(4,8,21) 120.2275 -DE/DX = 0.0 ! ! A21 A(11,8,21) 117.8098 -DE/DX = 0.0 ! ! A22 A(5,9,7) 119.9822 -DE/DX = 0.0 ! ! A23 A(5,9,10) 119.8572 -DE/DX = 0.0 ! ! A24 A(7,9,10) 120.16 -DE/DX = 0.0 ! ! A25 A(6,10,9) 117.2566 -DE/DX = 0.0 ! ! A26 A(6,10,11) 125.257 -DE/DX = 0.0 ! ! A27 A(9,10,11) 117.4796 -DE/DX = 0.0 ! ! A28 A(8,11,10) 119.8739 -DE/DX = 0.0 ! ! A29 A(8,11,12) 113.4955 -DE/DX = 0.0 ! ! A30 A(10,11,12) 126.6306 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.9963 -DE/DX = 0.0 ! ! A32 A(11,12,14) 115.7341 -DE/DX = 0.0 ! ! A33 A(13,12,14) 120.2545 -DE/DX = 0.0 ! ! A34 A(1,14,12) 104.791 -DE/DX = 0.0 ! ! D1 D(5,2,3,6) -0.3497 -DE/DX = 0.0 ! ! D2 D(5,2,3,16) 179.5938 -DE/DX = 0.0 ! ! D3 D(15,2,3,6) 179.8833 -DE/DX = 0.0 ! ! D4 D(15,2,3,16) -0.1733 -DE/DX = 0.0 ! ! D5 D(3,2,5,9) 0.1506 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) -179.6229 -DE/DX = 0.0 ! ! D7 D(15,2,5,9) 179.9167 -DE/DX = 0.0 ! ! D8 D(15,2,5,18) 0.1433 -DE/DX = 0.0 ! ! D9 D(2,3,6,10) -0.0178 -DE/DX = 0.0 ! ! D10 D(2,3,6,19) -179.9819 -DE/DX = 0.0 ! ! D11 D(16,3,6,10) -179.9614 -DE/DX = 0.0 ! ! D12 D(16,3,6,19) 0.0745 -DE/DX = 0.0 ! ! D13 D(8,4,7,9) 0.3731 -DE/DX = 0.0 ! ! D14 D(8,4,7,20) -179.8552 -DE/DX = 0.0 ! ! D15 D(17,4,7,9) -179.742 -DE/DX = 0.0 ! ! D16 D(17,4,7,20) 0.0297 -DE/DX = 0.0 ! ! D17 D(7,4,8,11) 0.379 -DE/DX = 0.0 ! ! D18 D(7,4,8,21) -179.9018 -DE/DX = 0.0 ! ! D19 D(17,4,8,11) -179.507 -DE/DX = 0.0 ! ! D20 D(17,4,8,21) 0.2122 -DE/DX = 0.0 ! ! D21 D(2,5,9,7) -179.3318 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 0.4024 -DE/DX = 0.0 ! ! D23 D(18,5,9,7) 0.4467 -DE/DX = 0.0 ! ! D24 D(18,5,9,10) -179.8191 -DE/DX = 0.0 ! ! D25 D(3,6,10,9) 0.5555 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) 179.5746 -DE/DX = 0.0 ! ! D27 D(19,6,10,9) -179.4803 -DE/DX = 0.0 ! ! D28 D(19,6,10,11) -0.4612 -DE/DX = 0.0 ! ! D29 D(4,7,9,5) 179.2361 -DE/DX = 0.0 ! ! D30 D(4,7,9,10) -0.4973 -DE/DX = 0.0 ! ! D31 D(20,7,9,5) -0.5403 -DE/DX = 0.0 ! ! D32 D(20,7,9,10) 179.7263 -DE/DX = 0.0 ! ! D33 D(4,8,11,10) -0.9865 -DE/DX = 0.0 ! ! D34 D(4,8,11,12) 179.0408 -DE/DX = 0.0 ! ! D35 D(21,8,11,10) 179.2879 -DE/DX = 0.0 ! ! D36 D(21,8,11,12) -0.6849 -DE/DX = 0.0 ! ! D37 D(5,9,10,6) -0.7406 -DE/DX = 0.0 ! ! D38 D(5,9,10,11) -179.8377 -DE/DX = 0.0 ! ! D39 D(7,9,10,6) 178.9932 -DE/DX = 0.0 ! ! D40 D(7,9,10,11) -0.104 -DE/DX = 0.0 ! ! D41 D(6,10,11,8) -178.192 -DE/DX = 0.0 ! ! D42 D(6,10,11,12) 1.7769 -DE/DX = 0.0 ! ! D43 D(9,10,11,8) 0.8251 -DE/DX = 0.0 ! ! D44 D(9,10,11,12) -179.206 -DE/DX = 0.0 ! ! D45 D(8,11,12,13) 10.1592 -DE/DX = 0.0 ! ! D46 D(8,11,12,14) -168.4244 -DE/DX = 0.0 ! ! D47 D(10,11,12,13) -169.8114 -DE/DX = 0.0 ! ! D48 D(10,11,12,14) 11.605 -DE/DX = 0.0 ! ! D49 D(11,12,14,1) 179.2659 -DE/DX = 0.0 ! ! D50 D(13,12,14,1) 0.6254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.202221 0.000000 3 C 5.051897 1.412870 0.000000 4 C 5.580404 4.864585 5.075809 0.000000 5 C 6.305418 1.374087 2.406104 3.722139 0.000000 6 C 3.778654 2.431308 1.378303 4.272853 2.800310 7 C 6.004938 3.721750 4.219784 1.374813 2.459358 8 C 4.267975 5.077219 4.889083 1.406837 4.219740 9 C 5.329507 2.433895 2.800966 2.431609 1.421104 10 C 3.911873 2.848446 2.442442 2.851352 2.476276 11 C 3.215266 4.288169 3.792147 2.443814 3.771217 12 C 1.864655 5.358948 4.532754 3.744018 5.094106 13 O 2.223926 6.520440 5.735711 4.152843 6.150504 14 O 0.976090 5.249716 4.147300 4.843877 5.331753 15 H 7.174982 1.086474 2.171848 5.826485 2.141066 16 H 5.352750 2.166279 1.086859 6.139730 3.387138 17 H 6.426490 5.827860 6.134544 1.086013 4.601160 18 H 7.335769 2.142883 3.400757 4.031450 1.087408 19 H 2.958499 3.404393 2.127988 4.932850 3.879949 20 H 7.086155 4.032387 4.825620 2.143168 2.661531 21 H 4.288845 6.136442 5.855294 2.165819 5.303999 6 7 8 9 10 6 C 0.000000 7 C 3.753056 0.000000 8 C 3.785802 2.403222 0.000000 9 C 2.445808 1.418972 2.798775 0.000000 10 C 1.424280 2.478212 2.449165 1.440292 0.000000 11 C 2.545289 2.819023 1.387800 2.463736 1.441879 12 C 3.156106 4.303653 2.411001 3.888992 2.623658 13 O 4.360845 5.005764 2.748166 4.857340 3.723792 14 O 2.839272 5.134258 3.623427 4.381022 2.955367 15 H 3.409759 4.598821 6.135262 3.421655 3.934827 16 H 2.132143 5.306591 5.862884 3.887814 3.421398 17 H 5.358831 2.143581 2.162235 3.420458 3.937229 18 H 3.887627 2.659919 4.823048 2.160540 3.451313 19 H 1.079863 4.636778 4.168112 3.429683 2.168130 20 H 4.605064 1.087593 3.396787 2.160286 3.453458 21 H 4.661195 3.386476 1.084290 3.883023 3.420934 11 12 13 14 15 11 C 0.000000 12 C 1.494413 0.000000 13 O 2.397429 1.216877 0.000000 14 O 2.417391 1.359003 2.234753 0.000000 15 H 5.374621 6.425407 7.595229 6.239998 0.000000 16 H 4.673372 5.185638 6.383731 4.546591 2.494221 17 H 3.417648 4.572093 4.760442 5.765267 6.737681 18 H 4.623124 6.024485 7.016589 6.364627 2.479185 19 H 2.795303 2.851466 4.019199 2.118899 4.291894 20 H 3.906556 5.390598 6.065381 6.204774 4.722354 21 H 2.122675 2.523261 2.345025 3.862475 7.202416 16 17 18 19 20 16 H 0.000000 17 H 7.205885 0.000000 18 H 4.296307 4.724210 0.000000 19 H 2.440331 6.004373 4.967321 0.000000 20 H 5.893461 2.482458 2.397700 5.564595 0.000000 21 H 6.780516 2.491742 5.890280 4.866854 4.295900 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.991860 -2.282861 0.192718 2 6 0 3.063002 -0.956754 -0.025558 3 6 0 2.041314 -1.931904 -0.063515 4 6 0 -0.270012 2.586102 0.032562 5 6 0 2.723547 0.374198 0.012555 6 6 0 0.710937 -1.571686 -0.055778 7 6 0 1.038908 2.165708 0.042951 8 6 0 -1.304143 1.632709 0.004207 9 6 0 1.362963 0.784467 0.017586 10 6 0 0.315841 -0.204107 -0.008894 11 6 0 -1.046160 0.269137 -0.006025 12 6 0 -2.282032 -0.571001 -0.013729 13 8 0 -3.402852 -0.130908 -0.189423 14 8 0 -2.095999 -1.896425 0.221920 15 1 0 4.106317 -1.259897 -0.030434 16 1 0 2.306502 -2.985269 -0.100412 17 1 0 -0.512899 3.644495 0.047873 18 1 0 3.493720 1.141493 0.035991 19 1 0 -0.047005 -2.340296 -0.085224 20 1 0 1.851474 2.888209 0.067182 21 1 0 -2.340439 1.951572 -0.005844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3443420 0.7211464 0.4707307 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19774 -19.13519 -10.32270 -10.21282 -10.21138 Alpha occ. eigenvalues -- -10.20629 -10.20431 -10.20098 -10.19839 -10.19655 Alpha occ. eigenvalues -- -10.19547 -10.19491 -10.18903 -1.10622 -1.01075 Alpha occ. eigenvalues -- -0.87953 -0.82789 -0.78626 -0.74683 -0.73248 Alpha occ. eigenvalues -- -0.66262 -0.62422 -0.61951 -0.58281 -0.53067 Alpha occ. eigenvalues -- -0.51495 -0.49972 -0.48242 -0.47538 -0.45013 Alpha occ. eigenvalues -- -0.44213 -0.42780 -0.42156 -0.40720 -0.40058 Alpha occ. eigenvalues -- -0.39154 -0.37892 -0.34396 -0.33620 -0.33325 Alpha occ. eigenvalues -- -0.31666 -0.28974 -0.27705 -0.25017 -0.22345 Alpha virt. eigenvalues -- -0.06292 -0.01461 -0.00068 0.06106 0.07609 Alpha virt. eigenvalues -- 0.09476 0.10571 0.11293 0.13643 0.16569 Alpha virt. eigenvalues -- 0.17679 0.18463 0.20214 0.20738 0.23538 Alpha virt. eigenvalues -- 0.23807 0.27089 0.28443 0.29791 0.30978 Alpha virt. eigenvalues -- 0.31971 0.34117 0.37769 0.40982 0.46427 Alpha virt. eigenvalues -- 0.48601 0.49926 0.51418 0.52291 0.53169 Alpha virt. eigenvalues -- 0.53201 0.54312 0.55364 0.57661 0.58688 Alpha virt. eigenvalues -- 0.59120 0.60138 0.60421 0.60650 0.61126 Alpha virt. eigenvalues -- 0.61492 0.62095 0.63590 0.64538 0.66354 Alpha virt. eigenvalues -- 0.68369 0.68720 0.72202 0.73445 0.75980 Alpha virt. eigenvalues -- 0.78584 0.81512 0.81945 0.83005 0.84330 Alpha virt. eigenvalues -- 0.84975 0.85596 0.86797 0.87219 0.89757 Alpha virt. eigenvalues -- 0.90543 0.92969 0.93312 0.95391 0.97740 Alpha virt. eigenvalues -- 0.99523 1.01299 1.03863 1.04489 1.05533 Alpha virt. eigenvalues -- 1.06504 1.13348 1.14095 1.16897 1.18603 Alpha virt. eigenvalues -- 1.21014 1.23059 1.24694 1.26194 1.27698 Alpha virt. eigenvalues -- 1.31282 1.34143 1.38408 1.41340 1.43426 Alpha virt. eigenvalues -- 1.44442 1.45281 1.46611 1.48146 1.48232 Alpha virt. eigenvalues -- 1.49075 1.49227 1.50066 1.53577 1.59150 Alpha virt. eigenvalues -- 1.67543 1.70493 1.74115 1.74885 1.76531 Alpha virt. eigenvalues -- 1.78686 1.80863 1.81940 1.85740 1.88543 Alpha virt. eigenvalues -- 1.89768 1.90598 1.91998 1.92681 1.93900 Alpha virt. eigenvalues -- 1.94703 1.97432 2.00805 2.01590 2.03266 Alpha virt. eigenvalues -- 2.05728 2.12802 2.14111 2.15102 2.17873 Alpha virt. eigenvalues -- 2.19633 2.19751 2.23782 2.26591 2.29053 Alpha virt. eigenvalues -- 2.30829 2.31973 2.33709 2.34844 2.39840 Alpha virt. eigenvalues -- 2.45863 2.49092 2.52826 2.59754 2.61120 Alpha virt. eigenvalues -- 2.62595 2.63086 2.63824 2.68062 2.70397 Alpha virt. eigenvalues -- 2.71968 2.74361 2.78497 2.80397 2.82777 Alpha virt. eigenvalues -- 2.88128 2.92882 2.96450 3.00491 3.09464 Alpha virt. eigenvalues -- 3.18041 3.37012 3.47658 3.89434 4.05722 Alpha virt. eigenvalues -- 4.08946 4.09719 4.11482 4.14708 4.22512 Alpha virt. eigenvalues -- 4.28693 4.33711 4.39941 4.46311 4.55565 Alpha virt. eigenvalues -- 4.82164 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.411124 2 C -0.129166 3 C -0.136349 4 C -0.137680 5 C -0.194613 6 C -0.187300 7 C -0.176528 8 C -0.167978 9 C 0.127880 10 C 0.076641 11 C 0.016066 12 C 0.541467 13 O -0.478801 14 O -0.584403 15 H 0.133521 16 H 0.133392 17 H 0.139856 18 H 0.132916 19 H 0.170877 20 H 0.138252 21 H 0.170824 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.004354 3 C -0.002956 4 C 0.002176 5 C -0.061697 6 C -0.016423 7 C -0.038276 8 C 0.002846 9 C 0.127880 10 C 0.076641 11 C 0.016066 12 C 0.541467 13 O -0.478801 14 O -0.173279 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2254.8870 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9336 Y= -0.3052 Z= 0.2275 Tot= 1.9708 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C11H8O2\MILO\09-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_naphthoic_acid_149851\\0,1\H,-2 .1414673593,3.0855489608,-0.3054853561\C,3.2088288275,-0.0353958807,0. 0132305709\C,2.5383809059,1.208241476,0.0050013639\C,-1.0555559544,-2. 3755794177,0.0656999753\C,2.4747995046,-1.1969462721,0.0240786995\C,1. 1617685108,1.2763365701,0.0004674542\C,0.319153477,-2.380576922,0.0496 106121\C,-1.744598619,-1.1491542683,0.0486207279\C,1.0540112585,-1.166 9839921,0.0239464357\C,0.3634691172,0.0968103032,0.0035230948\C,-1.078 1038902,0.0674486398,0.0079859311\C,-1.994088088,1.247711811,-0.026966 7094\O,-3.1952689939,1.1824359759,0.1565872357\O,-1.4088592608,2.44057 7322,-0.3123909965\H,4.2947751828,-0.0692193923,0.0147933005\H,3.11604 82309,2.1288718946,0.0031158364\H,-1.6134729265,-3.3070215959,0.089530 4065\H,2.9702769652,-2.1648299059,0.036704922\H,0.6783547605,2.2419310 687,-0.0061054243\H,0.8687809682,-3.319011123,0.0600472175\H,-2.828660 0833,-1.1318485732,0.062640248\\Version=IA64L-G03RevC.02\State=1-A\HF= -574.459444\RMSD=3.436e-09\RMSF=1.614e-05\Dipole=0.7602667,-0.1242781, -0.0879214\PG=C01 [X(C11H8O2)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 15 minutes 45.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 22:45:13 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32471.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 914. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------- alpha_naphthoic_acid_149851 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,-2.1414673593,3.0855489608,-0.3054853561 C,0,3.2088288275,-0.0353958807,0.0132305709 C,0,2.5383809059,1.208241476,0.0050013639 C,0,-1.0555559544,-2.3755794177,0.0656999753 C,0,2.4747995046,-1.1969462721,0.0240786995 C,0,1.1617685108,1.2763365701,0.0004674542 C,0,0.319153477,-2.380576922,0.0496106121 C,0,-1.744598619,-1.1491542683,0.0486207279 C,0,1.0540112585,-1.1669839921,0.0239464357 C,0,0.3634691172,0.0968103032,0.0035230948 C,0,-1.0781038902,0.0674486398,0.0079859311 C,0,-1.994088088,1.247711811,-0.0269667094 O,0,-3.1952689939,1.1824359759,0.1565872357 O,0,-1.4088592608,2.440577322,-0.3123909965 H,0,4.2947751828,-0.0692193923,0.0147933005 H,0,3.1160482309,2.1288718946,0.0031158364 H,0,-1.6134729265,-3.3070215959,0.0895304065 H,0,2.9702769652,-2.1648299059,0.036704922 H,0,0.6783547605,2.2419310687,-0.0061054243 H,0,0.8687809682,-3.319011123,0.0600472175 H,0,-2.8286600833,-1.1318485732,0.062640248 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 6.202221 0.000000 3 C 5.051897 1.412870 0.000000 4 C 5.580404 4.864585 5.075809 0.000000 5 C 6.305418 1.374087 2.406104 3.722139 0.000000 6 C 3.778654 2.431308 1.378303 4.272853 2.800310 7 C 6.004938 3.721750 4.219784 1.374813 2.459358 8 C 4.267975 5.077219 4.889083 1.406837 4.219740 9 C 5.329507 2.433895 2.800966 2.431609 1.421104 10 C 3.911873 2.848446 2.442442 2.851352 2.476276 11 C 3.215266 4.288169 3.792147 2.443814 3.771217 12 C 1.864655 5.358948 4.532754 3.744018 5.094106 13 O 2.223926 6.520440 5.735711 4.152843 6.150504 14 O 0.976090 5.249716 4.147300 4.843877 5.331753 15 H 7.174982 1.086474 2.171848 5.826485 2.141066 16 H 5.352750 2.166279 1.086859 6.139730 3.387138 17 H 6.426490 5.827860 6.134544 1.086013 4.601160 18 H 7.335769 2.142883 3.400757 4.031450 1.087408 19 H 2.958499 3.404393 2.127988 4.932850 3.879949 20 H 7.086155 4.032387 4.825620 2.143168 2.661531 21 H 4.288845 6.136442 5.855294 2.165819 5.303999 6 7 8 9 10 6 C 0.000000 7 C 3.753056 0.000000 8 C 3.785802 2.403222 0.000000 9 C 2.445808 1.418972 2.798775 0.000000 10 C 1.424280 2.478212 2.449165 1.440292 0.000000 11 C 2.545289 2.819023 1.387800 2.463736 1.441879 12 C 3.156106 4.303653 2.411001 3.888992 2.623658 13 O 4.360845 5.005764 2.748166 4.857340 3.723792 14 O 2.839272 5.134258 3.623427 4.381022 2.955367 15 H 3.409759 4.598821 6.135262 3.421655 3.934827 16 H 2.132143 5.306591 5.862884 3.887814 3.421398 17 H 5.358831 2.143581 2.162235 3.420458 3.937229 18 H 3.887627 2.659919 4.823048 2.160540 3.451313 19 H 1.079863 4.636778 4.168112 3.429683 2.168130 20 H 4.605064 1.087593 3.396787 2.160286 3.453458 21 H 4.661195 3.386476 1.084290 3.883023 3.420934 11 12 13 14 15 11 C 0.000000 12 C 1.494413 0.000000 13 O 2.397429 1.216877 0.000000 14 O 2.417391 1.359003 2.234753 0.000000 15 H 5.374621 6.425407 7.595229 6.239998 0.000000 16 H 4.673372 5.185638 6.383731 4.546591 2.494221 17 H 3.417648 4.572093 4.760442 5.765267 6.737681 18 H 4.623124 6.024485 7.016589 6.364627 2.479185 19 H 2.795303 2.851466 4.019199 2.118899 4.291894 20 H 3.906556 5.390598 6.065381 6.204774 4.722354 21 H 2.122675 2.523261 2.345025 3.862475 7.202416 16 17 18 19 20 16 H 0.000000 17 H 7.205885 0.000000 18 H 4.296307 4.724210 0.000000 19 H 2.440331 6.004373 4.967321 0.000000 20 H 5.893461 2.482458 2.397700 5.564595 0.000000 21 H 6.780516 2.491742 5.890280 4.866854 4.295900 21 21 H 0.000000 Framework group C1[X(C11H8O2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.991860 -2.282861 0.192718 2 6 0 3.063002 -0.956754 -0.025558 3 6 0 2.041314 -1.931904 -0.063515 4 6 0 -0.270012 2.586102 0.032562 5 6 0 2.723547 0.374198 0.012555 6 6 0 0.710937 -1.571686 -0.055778 7 6 0 1.038908 2.165708 0.042951 8 6 0 -1.304143 1.632709 0.004207 9 6 0 1.362963 0.784467 0.017586 10 6 0 0.315841 -0.204107 -0.008894 11 6 0 -1.046160 0.269137 -0.006025 12 6 0 -2.282032 -0.571001 -0.013729 13 8 0 -3.402852 -0.130908 -0.189423 14 8 0 -2.095999 -1.896425 0.221920 15 1 0 4.106317 -1.259897 -0.030434 16 1 0 2.306502 -2.985269 -0.100412 17 1 0 -0.512899 3.644495 0.047873 18 1 0 3.493720 1.141493 0.035991 19 1 0 -0.047005 -2.340296 -0.085224 20 1 0 1.851474 2.888209 0.067182 21 1 0 -2.340439 1.951572 -0.005844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3443420 0.7211464 0.4707307 157 basis functions, 243 primitive gaussians, 157 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 720.2743796775 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -570.682483429 A.U. after 13 cycles Convg = 0.3711D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 157 NOA= 45 NOB= 45 NVA= 112 NVB= 112 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 H Isotropic = 26.0370 Anisotropy = 13.2700 XX= 27.4250 YX= 5.7013 ZX= -0.8011 XY= 8.2500 YY= 28.2771 ZY= 0.2004 XZ= -1.5530 YZ= -0.0145 ZZ= 22.4089 Eigenvalues: 20.4262 22.8011 34.8837 2 C Isotropic = 93.5444 Anisotropy = 157.0513 XX= 4.9061 YX= 12.1106 ZX= -0.5221 XY= 10.2825 YY= 77.6215 ZY= -3.8129 XZ= -0.0048 YZ= -4.3315 ZZ= 198.1057 Eigenvalues: 3.2205 79.1675 198.2453 3 C Isotropic = 91.3839 Anisotropy = 157.9430 XX= 76.4883 YX= 12.3495 ZX= -0.2206 XY= 8.8585 YY= 1.2560 ZY= -6.9206 XZ= 0.0526 YZ= -7.6048 ZZ= 196.4075 Eigenvalues: -0.4721 77.9446 196.6793 4 C Isotropic = 94.6588 Anisotropy = 152.8812 XX= 80.6028 YX= 6.1190 ZX= -1.3962 XY= 8.6662 YY= 6.8717 ZY= -3.1985 XZ= -1.0671 YZ= -3.6421 ZZ= 196.5019 Eigenvalues: 6.0813 81.3155 196.5796 5 C Isotropic = 90.6616 Anisotropy = 137.1586 XX= 29.2329 YX= -38.3047 ZX= -1.5107 XY= -32.9786 YY= 60.7563 ZY= -3.5858 XZ= -1.2001 YZ= -3.5361 ZZ= 181.9955 Eigenvalues: 5.9695 83.9146 182.1006 6 C Isotropic = 91.3092 Anisotropy = 155.3182 XX= 53.9939 YX= -29.0260 ZX= -2.2248 XY= -25.7108 YY= 25.2970 ZY= -6.2525 XZ= -4.4943 YZ= -4.5679 ZZ= 194.6368 Eigenvalues: 8.5260 70.5470 194.8547 7 C Isotropic = 84.9525 Anisotropy = 143.3171 XX= 47.9336 YX= -34.2798 ZX= -2.4346 XY= -38.1912 YY= 26.4827 ZY= -3.3110 XZ= -1.2378 YZ= -1.8976 ZZ= 180.4411 Eigenvalues: -0.6374 74.9976 180.4972 8 C Isotropic = 85.4414 Anisotropy = 163.4986 XX= -0.1154 YX= 19.7181 ZX= -1.0625 XY= 16.9197 YY= 62.1627 ZY= -1.9065 XZ= -3.8069 YZ= -5.9756 ZZ= 194.2768 Eigenvalues: -5.1129 66.9965 194.4405 9 C Isotropic = 88.8955 Anisotropy = 178.6027 XX= 29.6888 YX= 0.3695 ZX= -0.9967 XY= -0.3303 YY= 29.1143 ZY= -3.8882 XZ= -0.3821 YZ= -3.5830 ZZ= 207.8832 Eigenvalues: 29.0363 29.6862 207.9639 10 C Isotropic = 90.2099 Anisotropy = 172.6943 XX= 23.3960 YX= -9.6255 ZX= 0.1124 XY= 2.2816 YY= 41.9751 ZY= -4.7506 XZ= -1.9471 YZ= -2.3387 ZZ= 205.2587 Eigenvalues: 22.6831 42.6072 205.3394 11 C Isotropic = 93.7699 Anisotropy = 122.8242 XX= 33.0626 YX= -20.2041 ZX= -1.0207 XY= -29.1781 YY= 72.8318 ZY= -1.1472 XZ= 1.4269 YZ= -8.4516 ZZ= 175.4152 Eigenvalues: 21.2215 84.4353 175.6527 12 C Isotropic = 54.2862 Anisotropy = 74.6644 XX= 77.0861 YX= -28.1338 ZX= 0.4989 XY= -50.4133 YY= -14.2411 ZY= 16.3028 XZ= 2.9137 YZ= 19.7069 ZZ= 100.0137 Eigenvalues: -31.1384 89.9345 104.0625 13 O Isotropic = -48.1779 Anisotropy = 497.3717 XX= -222.2816 YX= 22.4407 ZX= -52.6893 XY= 24.9043 YY= -185.3312 ZY= 78.2426 XZ= -73.2756 YZ= 80.4407 ZZ= 263.0789 Eigenvalues: -250.9101 -177.0269 283.4032 14 O Isotropic = 163.2178 Anisotropy = 166.3897 XX= 34.5539 YX= -76.0291 ZX= -5.1031 XY= 26.5224 YY= 269.5784 ZY= -11.2564 XZ= -23.6123 YZ= -18.2635 ZZ= 185.5211 Eigenvalues: 30.3567 185.1524 274.1442 15 H Isotropic = 24.4449 Anisotropy = 3.6877 XX= 26.2361 YX= -0.2501 ZX= 0.0395 XY= -0.6137 YY= 26.6213 ZY= 0.1532 XZ= 0.0314 YZ= 0.1479 ZZ= 20.4772 Eigenvalues: 20.4732 25.9581 26.9033 16 H Isotropic = 24.3439 Anisotropy = 4.1125 XX= 26.9667 YX= -0.4823 ZX= 0.0209 XY= -0.2566 YY= 25.9236 ZY= 0.1334 XZ= -0.0965 YZ= 0.2455 ZZ= 20.1414 Eigenvalues: 20.1351 25.8110 27.0856 17 H Isotropic = 24.3581 Anisotropy = 3.6877 XX= 26.5451 YX= -0.5088 ZX= 0.0927 XY= -0.0893 YY= 26.4861 ZY= 0.0829 XZ= 0.0976 YZ= -0.0487 ZZ= 20.0433 Eigenvalues: 20.0418 26.2160 26.8166 18 H Isotropic = 24.1748 Anisotropy = 5.0798 XX= 26.6625 YX= -1.1928 ZX= 0.0329 XY= -0.6423 YY= 26.6225 ZY= 0.1811 XZ= 0.0093 YZ= 0.1344 ZZ= 19.2393 Eigenvalues: 19.2357 25.7272 27.5613 19 H Isotropic = 22.6496 Anisotropy = 10.2518 XX= 28.8966 YX= -1.7096 ZX= -0.5387 XY= -1.6747 YY= 24.2663 ZY= 0.2826 XZ= -0.8290 YZ= 0.1553 ZZ= 14.7860 Eigenvalues: 14.7509 23.7138 29.4842 20 H Isotropic = 24.0492 Anisotropy = 5.2137 XX= 26.2761 YX= -0.9391 ZX= 0.0520 XY= -1.2725 YY= 26.5446 ZY= 0.1426 XZ= 0.1467 YZ= 0.2353 ZZ= 19.3269 Eigenvalues: 19.3195 25.3031 27.5250 21 H Isotropic = 22.9831 Anisotropy = 6.8083 XX= 24.5226 YX= 0.5614 ZX= 0.3405 XY= 0.6947 YY= 27.3761 ZY= 0.0297 XZ= 0.4468 YZ= 0.5782 ZZ= 17.0505 Eigenvalues: 17.0227 24.4046 27.5219 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17086 -19.11272 -10.31782 -10.21244 -10.21067 Alpha occ. eigenvalues -- -10.20535 -10.20043 -10.19775 -10.19388 -10.19253 Alpha occ. eigenvalues -- -10.19052 -10.18922 -10.18406 -1.15282 -1.05671 Alpha occ. eigenvalues -- -0.91747 -0.86539 -0.81916 -0.77833 -0.76399 Alpha occ. eigenvalues -- -0.69025 -0.65147 -0.64923 -0.60711 -0.55850 Alpha occ. eigenvalues -- -0.53419 -0.52545 -0.50106 -0.48838 -0.47460 Alpha occ. eigenvalues -- -0.46697 -0.44763 -0.44593 -0.42082 -0.41486 Alpha occ. eigenvalues -- -0.41204 -0.39680 -0.36147 -0.35384 -0.34797 Alpha occ. eigenvalues -- -0.32498 -0.30682 -0.28910 -0.26626 -0.23722 Alpha virt. eigenvalues -- -0.05983 -0.00981 0.00695 0.07039 0.10777 Alpha virt. eigenvalues -- 0.11547 0.12321 0.14043 0.16716 0.20161 Alpha virt. eigenvalues -- 0.20621 0.21498 0.21543 0.24254 0.25301 Alpha virt. eigenvalues -- 0.25918 0.28628 0.30678 0.32772 0.33530 Alpha virt. eigenvalues -- 0.35630 0.37378 0.42032 0.47513 0.51692 Alpha virt. eigenvalues -- 0.53596 0.58649 0.62153 0.67389 0.68599 Alpha virt. eigenvalues -- 0.69552 0.72051 0.73223 0.73632 0.74249 Alpha virt. eigenvalues -- 0.75111 0.78729 0.78889 0.80124 0.80616 Alpha virt. eigenvalues -- 0.81415 0.83741 0.84468 0.85085 0.86041 Alpha virt. eigenvalues -- 0.86869 0.90269 0.90911 0.93372 0.95993 Alpha virt. eigenvalues -- 0.97779 0.99043 1.02351 1.03705 1.04098 Alpha virt. eigenvalues -- 1.08373 1.11771 1.16769 1.19037 1.21566 Alpha virt. eigenvalues -- 1.22989 1.29416 1.32820 1.35707 1.41008 Alpha virt. eigenvalues -- 1.44194 1.44767 1.46974 1.49750 1.50623 Alpha virt. eigenvalues -- 1.51555 1.53369 1.54543 1.56630 1.59032 Alpha virt. eigenvalues -- 1.60548 1.65011 1.72462 1.76887 1.83842 Alpha virt. eigenvalues -- 1.87465 1.89176 1.92994 1.97193 2.03313 Alpha virt. eigenvalues -- 2.04118 2.07055 2.07775 2.09580 2.13272 Alpha virt. eigenvalues -- 2.21263 2.28354 2.30202 2.35117 2.37356 Alpha virt. eigenvalues -- 2.37783 2.44193 2.46900 2.50370 2.56561 Alpha virt. eigenvalues -- 2.62152 2.64209 2.67473 2.71857 2.77334 Alpha virt. eigenvalues -- 2.78461 2.82933 2.84961 2.89368 2.92496 Alpha virt. eigenvalues -- 3.19941 3.50963 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.289485 2 C -0.143990 3 C -0.138684 4 C -0.143898 5 C -0.102857 6 C -0.128179 7 C -0.094850 8 C -0.081106 9 C -0.069657 10 C -0.058499 11 C -0.145175 12 C 0.702155 13 O -0.507557 14 O -0.479973 15 H 0.151387 16 H 0.152762 17 H 0.156974 18 H 0.142935 19 H 0.171919 20 H 0.148172 21 H 0.178634 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.007397 3 C 0.014079 4 C 0.013076 5 C 0.040078 6 C 0.043740 7 C 0.053322 8 C 0.097528 9 C -0.069657 10 C -0.058499 11 C -0.145175 12 C 0.702155 13 O -0.507557 14 O -0.190489 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2254.5724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5545 Y= -0.3602 Z= 0.2101 Tot= 1.6095 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C11H8O2\MILO\09-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_naphthoic_acid_1 49851\\0,1\H,0,-2.1414673593,3.0855489608,-0.3054853561\C,0,3.20882882 75,-0.0353958807,0.0132305709\C,0,2.5383809059,1.208241476,0.005001363 9\C,0,-1.0555559544,-2.3755794177,0.0656999753\C,0,2.4747995046,-1.196 9462721,0.0240786995\C,0,1.1617685108,1.2763365701,0.0004674542\C,0,0. 319153477,-2.380576922,0.0496106121\C,0,-1.744598619,-1.1491542683,0.0 486207279\C,0,1.0540112585,-1.1669839921,0.0239464357\C,0,0.3634691172 ,0.0968103032,0.0035230948\C,0,-1.0781038902,0.0674486398,0.0079859311 \C,0,-1.994088088,1.247711811,-0.0269667094\O,0,-3.1952689939,1.182435 9759,0.1565872357\O,0,-1.4088592608,2.440577322,-0.3123909965\H,0,4.29 47751828,-0.0692193923,0.0147933005\H,0,3.1160482309,2.1288718946,0.00 31158364\H,0,-1.6134729265,-3.3070215959,0.0895304065\H,0,2.9702769652 ,-2.1648299059,0.036704922\H,0,0.6783547605,2.2419310687,-0.0061054243 \H,0,0.8687809682,-3.319011123,0.0600472175\H,0,-2.8286600833,-1.13184 85732,0.062640248\\Version=IA64L-G03RevC.02\State=1-A\HF=-570.6824834\ RMSD=3.711e-09\Dipole=0.6251098,-0.0573849,-0.0831216\PG=C01 [X(C11H8O 2)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 7.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 22:46:23 2007.