Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200542/Gau-5992.inp" -scrdir="/scratch/webmo-13362/200542/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5993. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 17-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- S,S Hydrobenzoin ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 13 D21 0 H 13 B24 1 A23 2 D22 0 O 13 B25 1 A24 2 D23 0 H 26 B26 13 A25 1 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.51575 B2 1.3457 B3 1.34117 B4 1.34107 B5 1.34132 B6 1.34533 B7 1.10205 B8 1.10399 B9 1.10366 B10 1.10432 B11 1.10331 B12 1.54222 B13 1.51664 B14 1.34607 B15 1.34134 B16 1.34108 B17 1.34077 B18 1.34228 B19 1.10206 B20 1.10399 B21 1.10336 B22 1.10392 B23 1.10316 B24 1.11788 B25 1.40904 B26 0.94373 B27 1.40776 B28 0.94325 B29 1.11819 A1 119.6515 A2 121.32129 A3 119.84966 A4 119.54845 A5 118.16226 A6 120.9087 A7 119.80915 A8 120.33334 A9 120.05372 A10 118.70772 A11 110.11675 A12 111.31796 A13 119.90848 A14 121.26311 A15 119.93224 A16 119.53978 A17 120.14606 A18 117.88758 A19 119.85388 A20 120.26388 A21 120.20586 A22 119.97222 A23 109.90676 A24 108.84104 A25 105.16645 A26 111.55363 A27 105.27278 A28 109.69961 D1 -178.08829 D2 0.07199 D3 -0.16391 D4 0.12809 D5 -179.34545 D6 179.51821 D7 -179.57906 D8 -179.6666 D9 -179.28173 D10 88.07771 D11 -99.41601 D12 86.32935 D13 -179.88308 D14 -0.02836 D15 0.30317 D16 -0.14781 D17 179.68183 D18 179.88687 D19 -179.62362 D20 -179.73073 D21 0.30234 D22 21.94174 D23 137.89857 D24 -15. D25 -150.33453 D26 -61.69799 D27 -32.9123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 estimate D2E/DX2 ! ! R2 R(1,13) 1.5422 estimate D2E/DX2 ! ! R3 R(1,28) 1.4078 estimate D2E/DX2 ! ! R4 R(1,30) 1.1182 estimate D2E/DX2 ! ! R5 R(2,3) 1.3457 estimate D2E/DX2 ! ! R6 R(2,7) 1.3453 estimate D2E/DX2 ! ! R7 R(3,4) 1.3412 estimate D2E/DX2 ! ! R8 R(3,12) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.3411 estimate D2E/DX2 ! ! R10 R(4,11) 1.1043 estimate D2E/DX2 ! ! R11 R(5,6) 1.3413 estimate D2E/DX2 ! ! R12 R(5,10) 1.1037 estimate D2E/DX2 ! ! R13 R(6,7) 1.3423 estimate D2E/DX2 ! ! R14 R(6,9) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.1021 estimate D2E/DX2 ! ! R16 R(13,14) 1.5166 estimate D2E/DX2 ! ! R17 R(13,25) 1.1179 estimate D2E/DX2 ! ! R18 R(13,26) 1.409 estimate D2E/DX2 ! ! R19 R(14,15) 1.3461 estimate D2E/DX2 ! ! R20 R(14,19) 1.3455 estimate D2E/DX2 ! ! R21 R(15,16) 1.3413 estimate D2E/DX2 ! ! R22 R(15,24) 1.1032 estimate D2E/DX2 ! ! R23 R(16,17) 1.3411 estimate D2E/DX2 ! ! R24 R(16,23) 1.1039 estimate D2E/DX2 ! ! R25 R(17,18) 1.3408 estimate D2E/DX2 ! ! R26 R(17,22) 1.1034 estimate D2E/DX2 ! ! R27 R(18,19) 1.3423 estimate D2E/DX2 ! ! R28 R(18,21) 1.104 estimate D2E/DX2 ! ! R29 R(19,20) 1.1021 estimate D2E/DX2 ! ! R30 R(26,27) 0.9437 estimate D2E/DX2 ! ! R31 R(28,29) 0.9433 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.1168 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.5536 estimate D2E/DX2 ! ! A3 A(2,1,30) 109.6996 estimate D2E/DX2 ! ! A4 A(13,1,28) 109.3358 estimate D2E/DX2 ! ! A5 A(13,1,30) 109.8308 estimate D2E/DX2 ! ! A6 A(28,1,30) 106.2264 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6515 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.1611 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1623 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.3213 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9678 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.7077 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8497 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0947 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0537 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5484 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1172 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.3333 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2132 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8092 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.9755 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9047 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.9087 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.1808 estimate D2E/DX2 ! ! A25 A(1,13,14) 111.318 estimate D2E/DX2 ! ! A26 A(1,13,25) 109.9068 estimate D2E/DX2 ! ! A27 A(1,13,26) 108.841 estimate D2E/DX2 ! ! A28 A(14,13,25) 109.3917 estimate D2E/DX2 ! ! A29 A(14,13,26) 111.0214 estimate D2E/DX2 ! ! A30 A(25,13,26) 106.2322 estimate D2E/DX2 ! ! A31 A(13,14,15) 119.9085 estimate D2E/DX2 ! ! A32 A(13,14,19) 121.9975 estimate D2E/DX2 ! ! A33 A(15,14,19) 118.0919 estimate D2E/DX2 ! ! A34 A(14,15,16) 121.2631 estimate D2E/DX2 ! ! A35 A(14,15,24) 119.9722 estimate D2E/DX2 ! ! A36 A(16,15,24) 118.7644 estimate D2E/DX2 ! ! A37 A(15,16,17) 119.9322 estimate D2E/DX2 ! ! A38 A(15,16,23) 120.2059 estimate D2E/DX2 ! ! A39 A(17,16,23) 119.8612 estimate D2E/DX2 ! ! A40 A(16,17,18) 119.5398 estimate D2E/DX2 ! ! A41 A(16,17,22) 120.2639 estimate D2E/DX2 ! ! A42 A(18,17,22) 120.1963 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.1461 estimate D2E/DX2 ! ! A44 A(17,18,21) 119.8539 estimate D2E/DX2 ! ! A45 A(19,18,21) 120.0001 estimate D2E/DX2 ! ! A46 A(14,19,18) 121.0245 estimate D2E/DX2 ! ! A47 A(14,19,20) 121.0879 estimate D2E/DX2 ! ! A48 A(18,19,20) 117.8876 estimate D2E/DX2 ! ! A49 A(13,26,27) 105.1665 estimate D2E/DX2 ! ! A50 A(1,28,29) 105.2728 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 88.0777 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -90.0648 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -150.3345 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 31.523 estimate D2E/DX2 ! ! D5 D(30,1,2,3) -32.9123 estimate D2E/DX2 ! ! D6 D(30,1,2,7) 148.9452 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -99.416 estimate D2E/DX2 ! ! D8 D(2,1,13,25) 21.9417 estimate D2E/DX2 ! ! D9 D(2,1,13,26) 137.8986 estimate D2E/DX2 ! ! D10 D(28,1,13,14) 137.6854 estimate D2E/DX2 ! ! D11 D(28,1,13,25) -100.9568 estimate D2E/DX2 ! ! D12 D(28,1,13,26) 15.0 estimate D2E/DX2 ! ! D13 D(30,1,13,14) 21.4954 estimate D2E/DX2 ! ! D14 D(30,1,13,25) 142.8531 estimate D2E/DX2 ! ! D15 D(30,1,13,26) -101.19 estimate D2E/DX2 ! ! D16 D(2,1,28,29) -61.698 estimate D2E/DX2 ! ! D17 D(13,1,28,29) 60.3412 estimate D2E/DX2 ! ! D18 D(30,1,28,29) 178.8021 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -178.0883 estimate D2E/DX2 ! ! D20 D(1,2,3,12) 1.2574 estimate D2E/DX2 ! ! D21 D(7,2,3,4) 0.1281 estimate D2E/DX2 ! ! D22 D(7,2,3,12) 179.4738 estimate D2E/DX2 ! ! D23 D(1,2,7,6) 177.9302 estimate D2E/DX2 ! ! D24 D(1,2,7,8) -1.1765 estimate D2E/DX2 ! ! D25 D(3,2,7,6) -0.2388 estimate D2E/DX2 ! ! D26 D(3,2,7,8) -179.3454 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.072 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 179.5745 estimate D2E/DX2 ! ! D29 D(12,3,4,5) -179.2817 estimate D2E/DX2 ! ! D30 D(12,3,4,11) 0.2208 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -0.1639 estimate D2E/DX2 ! ! D32 D(3,4,5,10) 179.4705 estimate D2E/DX2 ! ! D33 D(11,4,5,6) -179.6666 estimate D2E/DX2 ! ! D34 D(11,4,5,10) -0.0322 estimate D2E/DX2 ! ! D35 D(4,5,6,7) 0.0545 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 179.5182 estimate D2E/DX2 ! ! D37 D(10,5,6,7) -179.5791 estimate D2E/DX2 ! ! D38 D(10,5,6,9) -0.1154 estimate D2E/DX2 ! ! D39 D(5,6,7,2) 0.1505 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 179.281 estimate D2E/DX2 ! ! D41 D(9,6,7,2) -179.3123 estimate D2E/DX2 ! ! D42 D(9,6,7,8) -0.1818 estimate D2E/DX2 ! ! D43 D(1,13,14,15) 86.3294 estimate D2E/DX2 ! ! D44 D(1,13,14,19) -93.139 estimate D2E/DX2 ! ! D45 D(25,13,14,15) -35.3284 estimate D2E/DX2 ! ! D46 D(25,13,14,19) 145.2033 estimate D2E/DX2 ! ! D47 D(26,13,14,15) -152.2479 estimate D2E/DX2 ! ! D48 D(26,13,14,19) 28.2838 estimate D2E/DX2 ! ! D49 D(1,13,26,27) -15.0 estimate D2E/DX2 ! ! D50 D(14,13,26,27) -137.8638 estimate D2E/DX2 ! ! D51 D(25,13,26,27) 103.2974 estimate D2E/DX2 ! ! D52 D(13,14,15,16) -179.8831 estimate D2E/DX2 ! ! D53 D(13,14,15,24) 0.3023 estimate D2E/DX2 ! ! D54 D(19,14,15,16) -0.3942 estimate D2E/DX2 ! ! D55 D(19,14,15,24) 179.7912 estimate D2E/DX2 ! ! D56 D(13,14,19,18) -179.9712 estimate D2E/DX2 ! ! D57 D(13,14,19,20) 0.0604 estimate D2E/DX2 ! ! D58 D(15,14,19,18) 0.5513 estimate D2E/DX2 ! ! D59 D(15,14,19,20) -179.4172 estimate D2E/DX2 ! ! D60 D(14,15,16,17) -0.0284 estimate D2E/DX2 ! ! D61 D(14,15,16,23) -179.7307 estimate D2E/DX2 ! ! D62 D(24,15,16,17) 179.7884 estimate D2E/DX2 ! ! D63 D(24,15,16,23) 0.086 estimate D2E/DX2 ! ! D64 D(15,16,17,18) 0.3032 estimate D2E/DX2 ! ! D65 D(15,16,17,22) -179.6236 estimate D2E/DX2 ! ! D66 D(23,16,17,18) -179.9934 estimate D2E/DX2 ! ! D67 D(23,16,17,22) 0.0798 estimate D2E/DX2 ! ! D68 D(16,17,18,19) -0.1478 estimate D2E/DX2 ! ! D69 D(16,17,18,21) 179.8869 estimate D2E/DX2 ! ! D70 D(22,17,18,19) 179.779 estimate D2E/DX2 ! ! D71 D(22,17,18,21) -0.1863 estimate D2E/DX2 ! ! D72 D(17,18,19,14) -0.2876 estimate D2E/DX2 ! ! D73 D(17,18,19,20) 179.6818 estimate D2E/DX2 ! ! D74 D(21,18,19,14) 179.6777 estimate D2E/DX2 ! ! D75 D(21,18,19,20) -0.3529 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 166 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515755 3 6 0 1.169480 0.000000 2.181503 4 6 0 1.208876 -0.038220 3.521547 5 6 0 0.066015 -0.078873 4.222030 6 6 0 -1.107930 -0.077549 3.573185 7 6 0 -1.138295 -0.036916 2.231875 8 1 0 -2.120845 -0.049357 1.732920 9 1 0 -2.051219 -0.118971 4.145263 10 1 0 0.093419 -0.119238 5.324610 11 1 0 2.180143 -0.044524 4.047017 12 1 0 2.121177 0.020974 1.623711 13 6 0 0.048576 -1.447321 -0.530423 14 6 0 1.456321 -1.838547 -0.937101 15 6 0 2.307480 -2.332419 -0.018670 16 6 0 3.559107 -2.684879 -0.347911 17 6 0 3.982010 -2.547810 -1.613157 18 6 0 3.148224 -2.052195 -2.538809 19 6 0 1.898295 -1.699000 -2.200227 20 1 0 1.246291 -1.290833 -2.989424 21 1 0 3.491553 -1.935390 -3.581532 22 1 0 5.008460 -2.841805 -1.891324 23 1 0 4.241196 -3.092263 0.418523 24 1 0 1.978675 -2.456596 1.027000 25 1 0 -0.320719 -2.152833 0.254140 26 8 0 -0.842066 -1.564242 -1.615995 27 1 0 -1.390175 -0.797408 -1.569371 28 8 0 -1.137707 0.648028 -0.517171 29 1 0 -1.872754 0.144690 -0.207198 30 1 0 0.883779 0.572012 -0.376928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515755 0.000000 3 C 2.475205 1.345698 0.000000 4 C 3.723458 2.342231 1.341168 0.000000 5 C 4.223283 2.708229 2.321122 1.341066 0.000000 6 C 3.741814 2.338064 2.670091 2.317715 1.341323 7 C 2.505663 1.345328 2.308620 2.678146 2.326551 8 H 2.739240 2.132506 3.321130 3.779729 3.313442 9 H 4.626539 3.337060 3.774044 3.320205 2.119005 10 H 5.326764 3.811866 3.324341 2.121754 1.103659 11 H 4.597103 3.341002 2.122160 1.104318 2.121637 12 H 2.671379 2.124026 1.103313 2.106557 3.314351 13 C 1.542221 2.506779 3.271957 4.444133 4.945580 14 C 2.525725 3.393764 3.631560 4.814764 5.625481 15 C 3.281005 3.622030 3.402350 4.359291 5.299638 16 C 4.471785 4.832087 4.395091 5.244149 6.314849 17 C 4.994999 5.669024 5.366666 6.352441 7.448495 18 C 4.535236 5.528319 5.514370 6.674210 7.687844 19 C 3.366173 4.505402 4.755768 5.997682 6.872222 20 H 3.486567 4.849343 5.330163 6.630474 7.407224 21 H 5.363212 6.474489 6.507713 7.698285 8.722186 22 H 6.061158 6.690942 6.277065 7.183042 8.332745 23 H 5.265453 5.362253 4.701663 5.305743 6.401509 24 H 3.317341 3.192006 2.832408 3.558637 4.418150 25 H 2.191378 2.515795 3.251171 4.181770 4.493888 26 O 2.401535 3.600526 4.573201 5.738419 6.092082 27 H 2.243072 3.476557 4.610504 5.766184 6.014741 28 O 1.407758 2.418079 3.609140 4.721084 4.943416 29 H 1.889728 2.548864 3.870661 4.840810 4.840131 30 H 1.118185 2.165759 2.637118 3.959315 4.716228 6 7 8 9 10 6 C 0.000000 7 C 1.342269 0.000000 8 H 2.100802 1.102051 0.000000 9 H 1.103986 2.121607 2.414351 0.000000 10 H 2.124257 3.330001 4.219963 2.447516 0.000000 11 H 3.322202 3.782437 4.884011 4.233157 2.447905 12 H 3.773233 3.316229 4.244010 4.877161 4.222335 13 C 4.478100 3.320873 3.432698 5.294874 6.003934 14 C 5.478977 4.474408 4.808985 6.410165 6.634949 15 C 5.445263 4.712500 5.281146 6.421522 6.192808 16 C 6.629811 5.977674 6.598310 7.632054 7.125377 17 C 7.675143 6.877964 7.394819 8.686686 8.315751 18 C 7.705228 6.722724 7.072632 8.686103 8.654566 19 C 6.708113 5.623783 5.860414 7.639397 7.897872 20 H 7.076882 5.875417 5.931223 7.946735 8.474958 21 H 8.706135 7.670424 7.956100 9.681170 9.703869 22 H 8.655183 7.915224 8.471122 9.679529 9.145474 23 H 6.903155 6.446885 7.173736 7.894527 7.079027 24 H 4.655110 4.125782 4.806162 5.606077 5.242793 25 H 3.992814 3.009481 3.138767 4.719329 5.478749 26 O 5.404492 4.150492 3.891707 6.061597 7.150886 27 H 5.200359 3.884747 3.463897 5.792607 7.084344 28 O 4.154318 2.833091 2.552610 4.812596 6.019200 29 H 3.863372 2.553721 1.965519 4.364091 5.876767 30 H 4.471267 3.356402 3.723618 5.435245 5.797416 11 12 13 14 15 11 H 0.000000 12 H 2.424908 0.000000 13 C 5.240646 3.330443 0.000000 14 C 5.346389 3.233823 1.516639 0.000000 15 C 4.666957 2.875862 2.479503 1.346067 0.000000 16 C 5.309276 3.643704 3.726753 2.342035 1.341342 17 C 6.445986 4.531960 4.225552 2.709097 2.322248 18 C 6.952771 4.762292 3.742633 2.339583 2.671419 19 C 6.468754 4.198867 2.504605 1.345474 2.308212 20 H 7.206724 4.875169 2.739653 2.134510 3.322109 21 H 7.968057 5.727114 4.626183 3.338347 3.775400 22 H 7.147590 5.374698 5.328891 3.812447 3.325898 23 H 5.167458 3.954644 4.602651 3.341414 2.123148 24 H 3.870295 2.552395 2.677589 2.124272 1.103158 25 H 5.008512 3.544576 1.117884 2.162338 2.648416 26 O 6.596438 4.667913 1.409036 2.412204 3.614026 27 H 6.697598 4.816130 1.889922 3.096172 4.293435 28 O 5.685030 3.949290 2.407889 3.617787 4.582672 29 H 5.878785 4.395340 2.516044 3.943188 4.862712 30 H 4.651017 2.416061 2.190623 2.540156 3.254380 16 17 18 19 20 16 C 0.000000 17 C 1.341075 0.000000 18 C 2.317142 1.340770 0.000000 19 C 2.676065 2.325295 1.342277 0.000000 20 H 3.777575 3.310326 2.097635 1.102063 0.000000 21 H 3.320030 2.118987 1.103988 2.121875 2.409823 22 H 2.123057 1.103363 2.122074 3.327845 4.214885 23 H 1.103915 2.119276 3.319961 3.779976 4.881466 24 H 2.107192 3.315434 3.774438 3.315932 4.245828 25 H 3.962144 4.707046 4.454690 3.339746 3.703954 26 O 4.715314 4.923325 4.124573 2.805186 2.514418 27 H 5.435982 5.650327 4.807428 3.467691 3.034959 28 O 5.761682 6.134009 5.454120 4.190289 3.943940 29 H 6.126285 6.595796 5.955915 4.646736 4.419270 30 H 4.214921 4.567338 4.085082 3.084016 3.229046 21 22 23 24 25 21 H 0.000000 22 H 2.445281 0.000000 23 H 4.230929 2.446796 0.000000 24 H 4.878424 4.224286 2.427616 0.000000 25 H 5.412308 5.786004 4.660539 2.444750 0.000000 26 O 4.772981 5.994717 5.684511 3.967153 2.028705 27 H 5.401395 6.725009 6.397689 4.565435 2.511196 28 O 6.123267 7.200180 6.617998 4.662081 3.017816 29 H 6.669981 7.688077 6.946206 4.808684 2.810739 30 H 4.832911 5.564219 5.033081 3.513157 3.045299 26 27 28 29 30 26 O 0.000000 27 H 0.943733 0.000000 28 O 2.487762 1.805589 0.000000 29 H 2.442841 1.725092 0.943253 0.000000 30 H 3.012874 2.910000 2.027771 2.794617 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493832 1.092502 0.622194 2 6 0 -1.663964 0.168662 0.348653 3 6 0 -1.575237 -1.133296 0.677187 4 6 0 -2.575199 -1.987997 0.415854 5 6 0 -3.689782 -1.547403 -0.185843 6 6 0 -3.794352 -0.252056 -0.517942 7 6 0 -2.789657 0.596986 -0.250731 8 1 0 -2.906184 1.651511 -0.548916 9 1 0 -4.706677 0.113709 -1.020597 10 1 0 -4.511808 -2.248617 -0.410864 11 1 0 -2.477980 -3.053844 0.687949 12 1 0 -0.661998 -1.518366 1.161970 13 6 0 0.479266 1.084505 -0.574242 14 6 0 1.664258 0.174107 -0.315082 15 6 0 1.577661 -1.138268 -0.601560 16 6 0 2.607993 -1.968350 -0.381160 17 6 0 3.751665 -1.493422 0.133563 18 6 0 3.852140 -0.189605 0.429588 19 6 0 2.815198 0.633633 0.208820 20 1 0 2.936553 1.697212 0.470762 21 1 0 4.790562 0.206559 0.855270 22 1 0 4.604771 -2.170199 0.311304 23 1 0 2.519424 -3.040952 -0.626743 24 1 0 0.647191 -1.548856 -1.028878 25 1 0 -0.054168 0.745976 -1.496473 26 8 0 0.901839 2.404910 -0.825927 27 1 0 0.298026 2.952319 -0.350127 28 8 0 -0.922035 2.411220 0.865937 29 1 0 -1.352813 2.683306 0.072133 30 1 0 0.039726 0.761201 1.547339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9585715 0.3670237 0.2850935 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1061.3992106330 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 3.13D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.968555222 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.9993 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 **** Warning!!: The largest alpha MO coefficient is 0.12674696D+02 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1230995988 words. Actual scratch disk usage= 1214982676 words. GetIJB would need an additional 55796235 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1015877789D+00 E2= -0.2891084298D+00 alpha-beta T2 = 0.5194479201D+00 E2= -0.1552611775D+01 beta-beta T2 = 0.1015877789D+00 E2= -0.2891084298D+00 ANorm= 0.1312487515D+01 E2 = -0.2130828635D+01 EUMP2 = -0.69009938385668D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-03 Max=5.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.81D-04 Max=1.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.19D-04 Max=5.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.26D-05 Max=3.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.93D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-05 Max=5.97D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.68D-06 Max=2.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.31D-06 Max=3.53D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.74D-07 Max=4.85D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-07 Max=1.71D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.84D-08 Max=8.58D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-08 Max=4.41D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.88D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.34D-09 Max=6.56D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.39D-10 Max=1.64D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.63D-10 Max=5.80D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.21D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.67D-11 Max=3.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59133 -20.55149 -11.29957 -11.28758 -11.23686 Alpha occ. eigenvalues -- -11.23490 -11.23291 -11.23163 -11.22887 -11.22841 Alpha occ. eigenvalues -- -11.22365 -11.22064 -11.21894 -11.21845 -11.21724 Alpha occ. eigenvalues -- -11.21461 -1.42019 -1.35660 -1.19472 -1.18088 Alpha occ. eigenvalues -- -1.07671 -1.04237 -1.03727 -1.02341 -0.97044 Alpha occ. eigenvalues -- -0.87777 -0.84160 -0.82778 -0.81863 -0.79704 Alpha occ. eigenvalues -- -0.74365 -0.72545 -0.70567 -0.66879 -0.65744 Alpha occ. eigenvalues -- -0.65460 -0.62728 -0.62150 -0.60454 -0.60191 Alpha occ. eigenvalues -- -0.59257 -0.57731 -0.57451 -0.54539 -0.54318 Alpha occ. eigenvalues -- -0.52407 -0.51475 -0.50933 -0.49505 -0.48729 Alpha occ. eigenvalues -- -0.48001 -0.45852 -0.43475 -0.35423 -0.34611 Alpha occ. eigenvalues -- -0.33963 -0.33336 Alpha virt. eigenvalues -- 0.14009 0.14514 0.15536 0.15995 0.20144 Alpha virt. eigenvalues -- 0.23014 0.23465 0.25958 0.27291 0.29137 Alpha virt. eigenvalues -- 0.30173 0.30747 0.31491 0.32367 0.33425 Alpha virt. eigenvalues -- 0.34245 0.35488 0.36516 0.37743 0.40022 Alpha virt. eigenvalues -- 0.40959 0.42355 0.45124 0.47194 0.48473 Alpha virt. eigenvalues -- 0.49452 0.50732 0.51158 0.52397 0.53448 Alpha virt. eigenvalues -- 0.54871 0.56829 0.59217 0.66705 0.70553 Alpha virt. eigenvalues -- 0.72538 0.73140 0.74304 0.75201 0.75771 Alpha virt. eigenvalues -- 0.76457 0.78923 0.79449 0.80398 0.81496 Alpha virt. eigenvalues -- 0.81892 0.82589 0.82647 0.83762 0.84597 Alpha virt. eigenvalues -- 0.84971 0.86141 0.86385 0.87231 0.88006 Alpha virt. eigenvalues -- 0.88490 0.89961 0.90598 0.91193 0.92748 Alpha virt. eigenvalues -- 0.93349 0.94672 0.99568 1.00644 1.03035 Alpha virt. eigenvalues -- 1.03640 1.06089 1.06902 1.08058 1.08308 Alpha virt. eigenvalues -- 1.09258 1.09347 1.10740 1.11263 1.12373 Alpha virt. eigenvalues -- 1.12771 1.13255 1.14353 1.15003 1.15742 Alpha virt. eigenvalues -- 1.17935 1.18609 1.19588 1.22739 1.24198 Alpha virt. eigenvalues -- 1.25220 1.26077 1.26987 1.29260 1.31692 Alpha virt. eigenvalues -- 1.33218 1.36153 1.36983 1.38915 1.39217 Alpha virt. eigenvalues -- 1.40241 1.42531 1.42874 1.45307 1.46128 Alpha virt. eigenvalues -- 1.47571 1.49203 1.49941 1.51094 1.52577 Alpha virt. eigenvalues -- 1.59281 1.59421 1.66585 1.67865 1.68954 Alpha virt. eigenvalues -- 1.69463 1.71639 1.72824 1.74724 1.77028 Alpha virt. eigenvalues -- 1.78129 1.78678 1.79559 1.79794 1.80365 Alpha virt. eigenvalues -- 1.81363 1.85322 1.85986 1.92537 1.96409 Alpha virt. eigenvalues -- 2.01267 2.03272 2.04953 2.06825 2.12210 Alpha virt. eigenvalues -- 2.13160 2.15115 2.17070 2.19131 2.20605 Alpha virt. eigenvalues -- 2.21323 2.22181 2.24142 2.24349 2.26162 Alpha virt. eigenvalues -- 2.29617 2.31605 2.33696 2.34122 2.41763 Alpha virt. eigenvalues -- 2.44019 2.44729 2.46521 2.49438 2.50037 Alpha virt. eigenvalues -- 2.50501 2.52918 2.53884 2.54735 2.56324 Alpha virt. eigenvalues -- 2.56998 2.58401 2.59666 2.60461 2.63438 Alpha virt. eigenvalues -- 2.66623 2.66996 2.68831 2.69573 2.70659 Alpha virt. eigenvalues -- 2.72919 2.74590 2.76339 2.85129 2.87352 Alpha virt. eigenvalues -- 2.91828 2.94764 2.95900 2.97266 2.97450 Alpha virt. eigenvalues -- 3.01559 3.05038 3.10428 3.11956 3.14846 Alpha virt. eigenvalues -- 3.16054 3.16511 3.19884 3.20716 3.21550 Alpha virt. eigenvalues -- 3.23295 3.24733 3.26367 3.31315 3.34744 Alpha virt. eigenvalues -- 3.38765 3.51800 3.54768 3.94263 3.95718 Alpha virt. eigenvalues -- 4.22431 4.53938 4.55296 4.56365 4.57101 Alpha virt. eigenvalues -- 4.58173 4.62272 4.62689 4.71047 4.77854 Alpha virt. eigenvalues -- 4.78852 4.84505 4.90598 5.07045 5.19086 Alpha virt. eigenvalues -- 5.21796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940282 0.297396 -0.045908 0.003518 0.000123 0.002961 2 C 0.297396 4.901596 0.564066 -0.031067 -0.046789 -0.026817 3 C -0.045908 0.564066 4.941368 0.545525 -0.040353 -0.055386 4 C 0.003518 -0.031067 0.545525 4.878707 0.562515 -0.034902 5 C 0.000123 -0.046789 -0.040353 0.562515 4.877761 0.564112 6 C 0.002961 -0.026817 -0.055386 -0.034902 0.564112 4.864593 7 C -0.035235 0.546859 -0.027783 -0.054654 -0.038976 0.547545 8 H -0.003721 -0.044295 0.003057 0.000301 0.002856 -0.022084 9 H -0.000116 0.002228 0.000424 0.002786 -0.029539 0.380432 10 H 0.000008 0.000410 0.002873 -0.030915 0.379775 -0.030411 11 H -0.000114 0.002102 -0.028626 0.379132 -0.030396 0.002839 12 H -0.003217 -0.036062 0.377679 -0.027668 0.002830 0.000274 13 C 0.325299 -0.065663 -0.000670 -0.000147 0.000033 -0.000112 14 C -0.049362 -0.003486 0.000731 0.000039 0.000001 0.000009 15 C -0.001911 0.000484 -0.005917 -0.000336 0.000010 0.000000 16 C -0.000043 0.000015 -0.000239 -0.000010 0.000000 0.000000 17 C 0.000021 0.000000 0.000011 0.000000 0.000000 0.000000 18 C -0.000086 0.000010 -0.000001 0.000000 0.000000 0.000000 19 C -0.005672 0.000427 0.000054 0.000000 0.000000 0.000000 20 H 0.000703 0.000004 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000001 -0.000015 -0.000001 0.000000 0.000000 24 H -0.000097 0.000591 0.002222 0.000690 -0.000012 -0.000037 25 H -0.061457 0.002143 0.000947 -0.000141 0.000017 -0.000109 26 O -0.030380 0.001998 0.000017 0.000001 0.000000 -0.000001 27 H -0.017910 0.002296 -0.000019 0.000001 0.000000 -0.000008 28 O 0.194220 -0.055387 0.000710 -0.000050 -0.000018 0.000791 29 H -0.019545 -0.014097 -0.000033 0.000013 -0.000011 0.000283 30 H 0.413490 -0.048119 -0.000415 0.000201 -0.000013 -0.000002 7 8 9 10 11 12 1 C -0.035235 -0.003721 -0.000116 0.000008 -0.000114 -0.003217 2 C 0.546859 -0.044295 0.002228 0.000410 0.002102 -0.036062 3 C -0.027783 0.003057 0.000424 0.002873 -0.028626 0.377679 4 C -0.054654 0.000301 0.002786 -0.030915 0.379132 -0.027668 5 C -0.038976 0.002856 -0.029539 0.379775 -0.030396 0.002830 6 C 0.547545 -0.022084 0.380432 -0.030411 0.002839 0.000274 7 C 4.938361 0.373692 -0.031181 0.003098 0.000384 0.002977 8 H 0.373692 0.505361 -0.002538 -0.000150 0.000017 -0.000132 9 H -0.031181 -0.002538 0.475658 -0.002511 -0.000136 0.000015 10 H 0.003098 -0.000150 -0.002511 0.477942 -0.002486 -0.000135 11 H 0.000384 0.000017 -0.000136 -0.002486 0.474431 -0.002395 12 H 0.002977 -0.000132 0.000015 -0.000135 -0.002395 0.463764 13 C -0.005430 0.000857 0.000001 0.000000 0.000002 0.000273 14 C 0.000100 -0.000054 0.000000 0.000000 0.000000 0.000574 15 C 0.000120 0.000003 0.000000 0.000000 -0.000017 0.002630 16 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000581 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000020 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 19 C -0.000002 0.000001 0.000000 0.000000 0.000000 -0.000049 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000002 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000026 24 H -0.000078 0.000001 0.000000 0.000000 0.000033 -0.001132 25 H 0.003464 0.000763 0.000003 0.000000 0.000000 0.000293 26 O 0.000167 -0.000229 0.000000 0.000000 0.000000 0.000000 27 H -0.000341 -0.000230 0.000000 0.000000 0.000000 -0.000001 28 O 0.003287 0.002191 0.000002 0.000000 0.000000 0.000036 29 H 0.006433 0.003649 0.000003 0.000000 0.000000 -0.000006 30 H 0.002535 0.000004 0.000002 0.000000 -0.000005 0.002315 13 14 15 16 17 18 1 C 0.325299 -0.049362 -0.001911 -0.000043 0.000021 -0.000086 2 C -0.065663 -0.003486 0.000484 0.000015 0.000000 0.000010 3 C -0.000670 0.000731 -0.005917 -0.000239 0.000011 -0.000001 4 C -0.000147 0.000039 -0.000336 -0.000010 0.000000 0.000000 5 C 0.000033 0.000001 0.000010 0.000000 0.000000 0.000000 6 C -0.000112 0.000009 0.000000 0.000000 0.000000 0.000000 7 C -0.005430 0.000100 0.000120 0.000000 0.000000 0.000000 8 H 0.000857 -0.000054 0.000003 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 -0.000017 -0.000001 0.000000 0.000000 12 H 0.000273 0.000574 0.002630 0.000581 -0.000020 -0.000030 13 C 4.843865 0.318147 -0.048520 0.003302 0.000147 0.002970 14 C 0.318147 4.877894 0.557802 -0.033156 -0.042719 -0.031799 15 C -0.048520 0.557802 4.952925 0.549489 -0.042446 -0.053213 16 C 0.003302 -0.033156 0.549489 4.878571 0.566650 -0.038506 17 C 0.000147 -0.042719 -0.042446 0.566650 4.875510 0.561175 18 C 0.002970 -0.031799 -0.053213 -0.038506 0.561175 4.898199 19 C -0.037756 0.573500 -0.035356 -0.051562 -0.041046 0.535846 20 H -0.005331 -0.025058 0.003641 0.000139 0.002946 -0.035179 21 H -0.000125 0.001949 0.000459 0.002820 -0.031529 0.381618 22 H 0.000009 0.000426 0.002896 -0.031007 0.379904 -0.030660 23 H -0.000125 0.001856 -0.029607 0.379742 -0.030495 0.002775 24 H -0.002669 -0.036044 0.376652 -0.028606 0.002737 0.000294 25 H 0.425667 -0.060745 0.001225 0.000151 -0.000012 0.000045 26 O 0.219882 -0.055466 0.000929 -0.000048 -0.000007 0.000623 27 H -0.034068 0.004670 -0.000085 0.000003 0.000000 0.000010 28 O -0.042359 0.003603 0.000032 0.000000 0.000000 0.000000 29 H -0.002868 0.000757 -0.000002 0.000000 0.000000 -0.000001 30 H -0.047362 -0.001062 0.001342 -0.000119 -0.000004 -0.000072 19 20 21 22 23 24 1 C -0.005672 0.000703 0.000001 0.000000 0.000001 -0.000097 2 C 0.000427 0.000004 0.000000 0.000000 0.000001 0.000591 3 C 0.000054 0.000000 0.000000 0.000000 -0.000015 0.002222 4 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000690 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000037 7 C -0.000002 0.000001 0.000000 0.000000 0.000000 -0.000078 8 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 12 H -0.000049 0.000002 0.000000 0.000000 0.000026 -0.001132 13 C -0.037756 -0.005331 -0.000125 0.000009 -0.000125 -0.002669 14 C 0.573500 -0.025058 0.001949 0.000426 0.001856 -0.036044 15 C -0.035356 0.003641 0.000459 0.002896 -0.029607 0.376652 16 C -0.051562 0.000139 0.002820 -0.031007 0.379742 -0.028606 17 C -0.041046 0.002946 -0.031529 0.379904 -0.030495 0.002737 18 C 0.535846 -0.035179 0.381618 -0.030660 0.002775 0.000294 19 C 4.909443 0.376014 -0.030392 0.002613 0.000440 0.003192 20 H 0.376014 0.453535 -0.002463 -0.000135 0.000015 -0.000124 21 H -0.030392 -0.002463 0.480915 -0.002526 -0.000142 0.000016 22 H 0.002613 -0.000135 -0.002526 0.484851 -0.002551 -0.000139 23 H 0.000440 0.000015 -0.000142 -0.002551 0.483185 -0.002436 24 H 0.003192 -0.000124 0.000016 -0.000139 -0.002436 0.474734 25 H 0.003503 0.000195 0.000002 0.000000 -0.000005 0.002639 26 O 0.002466 0.006805 0.000000 0.000000 0.000000 0.000029 27 H -0.000032 -0.000225 0.000000 0.000000 0.000000 -0.000004 28 O 0.000211 -0.000009 0.000000 0.000000 0.000000 0.000001 29 H -0.000035 0.000001 0.000000 0.000000 0.000000 0.000004 30 H 0.002537 0.000405 0.000003 0.000000 0.000001 0.000254 25 26 27 28 29 30 1 C -0.061457 -0.030380 -0.017910 0.194220 -0.019545 0.413490 2 C 0.002143 0.001998 0.002296 -0.055387 -0.014097 -0.048119 3 C 0.000947 0.000017 -0.000019 0.000710 -0.000033 -0.000415 4 C -0.000141 0.000001 0.000001 -0.000050 0.000013 0.000201 5 C 0.000017 0.000000 0.000000 -0.000018 -0.000011 -0.000013 6 C -0.000109 -0.000001 -0.000008 0.000791 0.000283 -0.000002 7 C 0.003464 0.000167 -0.000341 0.003287 0.006433 0.002535 8 H 0.000763 -0.000229 -0.000230 0.002191 0.003649 0.000004 9 H 0.000003 0.000000 0.000000 0.000002 0.000003 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 12 H 0.000293 0.000000 -0.000001 0.000036 -0.000006 0.002315 13 C 0.425667 0.219882 -0.034068 -0.042359 -0.002868 -0.047362 14 C -0.060745 -0.055466 0.004670 0.003603 0.000757 -0.001062 15 C 0.001225 0.000929 -0.000085 0.000032 -0.000002 0.001342 16 C 0.000151 -0.000048 0.000003 0.000000 0.000000 -0.000119 17 C -0.000012 -0.000007 0.000000 0.000000 0.000000 -0.000004 18 C 0.000045 0.000623 0.000010 0.000000 -0.000001 -0.000072 19 C 0.003503 0.002466 -0.000032 0.000211 -0.000035 0.002537 20 H 0.000195 0.006805 -0.000225 -0.000009 0.000001 0.000405 21 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.002639 0.000029 -0.000004 0.000001 0.000004 0.000254 25 H 0.538943 -0.043802 0.003018 0.001597 -0.000128 0.003591 26 O -0.043802 8.447597 0.257123 -0.034619 0.005265 0.001816 27 H 0.003018 0.257123 0.284893 0.037965 0.001308 -0.000035 28 O 0.001597 -0.034619 0.037965 8.430094 0.245281 -0.033291 29 H -0.000128 0.005265 0.001308 0.245281 0.321526 0.005206 30 H 0.003591 0.001816 -0.000035 -0.033291 0.005206 0.483004 Mulliken charges: 1 1 C 0.096753 2 C 0.049155 3 C -0.234319 4 C -0.193538 5 C -0.203929 6 C -0.193969 7 C -0.235345 8 H 0.180678 9 H 0.204467 10 H 0.202503 11 H 0.205237 12 H 0.216581 13 C 0.152751 14 C -0.003107 15 C -0.233229 16 C -0.198166 17 C -0.200820 18 C -0.194017 19 C -0.208344 20 H 0.224118 21 H 0.199396 22 H 0.196319 23 H 0.197336 24 H 0.207292 25 H 0.178193 26 O -0.780166 27 H 0.461672 28 O -0.754288 29 H 0.446995 30 H 0.213792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310545 2 C 0.049155 3 C -0.017738 4 C 0.011698 5 C -0.001426 6 C 0.010498 7 C -0.054667 13 C 0.330943 14 C -0.003107 15 C -0.025937 16 C -0.000830 17 C -0.004501 18 C 0.005379 19 C 0.015774 26 O -0.318494 28 O -0.307292 Electronic spatial extent (au): = 3815.7818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8623 Y= -1.5898 Z= -0.1875 Tot= 2.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.7498 YY= -88.8963 ZZ= -99.5828 XY= -3.8170 XZ= 8.6201 YZ= -1.4286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9931 YY= 2.8467 ZZ= -7.8398 XY= -3.8170 XZ= 8.6201 YZ= -1.4286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7521 YYY= 8.1779 ZZZ= 1.5111 XYY= -15.3925 XXY= -3.9427 XXZ= -2.7311 XZZ= -1.2667 YZZ= 1.7561 YYZ= -4.4140 XYZ= 13.9422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3374.8433 YYYY= -1163.8586 ZZZZ= -282.5146 XXXY= -0.3223 XXXZ= 134.7590 YYYX= -33.2928 YYYZ= -17.3945 ZZZX= 3.6000 ZZZY= 0.5651 XXYY= -750.5792 XXZZ= -696.2318 YYZZ= -286.9325 XXYZ= 1.6994 YYXZ= 25.0675 ZZXY= 0.9835 N-N= 1.061399210633D+03 E-N=-3.731971053908D+03 KE= 6.884823245641D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019890384 0.007382108 0.011202157 2 6 0.004986673 0.005916072 -0.056909210 3 6 0.063487286 0.001872786 -0.036443678 4 6 0.062154497 -0.001255812 0.034450185 5 6 0.001926238 -0.002410751 0.073720572 6 6 -0.061358214 -0.003053276 0.036707667 7 6 -0.061038973 -0.002098012 -0.034013144 8 1 0.006811891 0.001374583 0.004040697 9 1 0.008322787 0.000876883 -0.005862476 10 1 -0.000727290 0.000809380 -0.010071442 11 1 -0.008902545 0.000569548 -0.005438321 12 1 -0.008553130 0.001435185 0.003038539 13 6 -0.001260011 -0.017966786 0.001276660 14 6 -0.055569360 0.010825821 0.015898248 15 6 -0.022025426 -0.008180548 0.069773883 16 6 0.045019702 -0.025314351 0.049054402 17 6 0.069406209 -0.019822427 -0.018406910 18 6 0.022149644 0.007795971 -0.064696476 19 6 -0.044888351 0.029898918 -0.054322766 20 1 0.000855454 -0.004341276 0.009905514 21 1 -0.003971307 -0.000845404 0.009367270 22 1 -0.008939077 0.002378136 0.002591443 23 1 -0.006857598 0.003637617 -0.006317470 24 1 0.000706261 -0.000209813 -0.008737481 25 1 0.008435388 0.007516191 -0.002208316 26 8 0.017392340 -0.034504743 -0.013768221 27 1 -0.014007766 0.025868571 -0.010354138 28 8 0.011059744 0.027280864 -0.013776393 29 1 -0.031102048 -0.009215776 0.016549388 30 1 -0.013403398 -0.006219658 0.003749818 ------------------------------------------------------------------- Cartesian Forces: Max 0.073720572 RMS 0.027187460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.064824727 RMS 0.018623502 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00546 0.00558 0.01572 0.01589 Eigenvalues --- 0.01878 0.01887 0.02813 0.02816 0.02829 Eigenvalues --- 0.02831 0.02834 0.02838 0.02850 0.02850 Eigenvalues --- 0.02859 0.02862 0.02866 0.02866 0.02867 Eigenvalues --- 0.02867 0.02868 0.02870 0.04840 0.04974 Eigenvalues --- 0.05336 0.05346 0.07895 0.08036 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17394 0.17569 0.20064 0.20128 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23471 Eigenvalues --- 0.23474 0.24987 0.24999 0.28323 0.30693 Eigenvalues --- 0.30779 0.31749 0.31779 0.33209 0.33245 Eigenvalues --- 0.33245 0.33253 0.33281 0.33313 0.33318 Eigenvalues --- 0.33335 0.33455 0.33456 0.44155 0.44359 Eigenvalues --- 0.49985 0.49998 0.50242 0.50246 0.56098 Eigenvalues --- 0.56144 0.56490 0.56500 0.56794 0.56803 Eigenvalues --- 0.56941 0.56974 0.59125 0.59237 RFO step: Lambda=-9.43992433D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.06792363 RMS(Int)= 0.00156628 Iteration 2 RMS(Cart)= 0.00217906 RMS(Int)= 0.00017774 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00017769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86436 0.00322 0.00000 0.00612 0.00612 2.87048 R2 2.91438 0.02924 0.00000 0.05922 0.05922 2.97360 R3 2.66028 0.02349 0.00000 0.03340 0.03340 2.69368 R4 2.11306 -0.01504 0.00000 -0.02793 -0.02793 2.08514 R5 2.54300 0.06176 0.00000 0.07217 0.07217 2.61517 R6 2.54230 0.06094 0.00000 0.07101 0.07100 2.61330 R7 2.53444 0.06249 0.00000 0.07210 0.07211 2.60655 R8 2.08496 -0.00889 0.00000 -0.01590 -0.01590 2.06906 R9 2.53425 0.06327 0.00000 0.07306 0.07307 2.60731 R10 2.08686 -0.01042 0.00000 -0.01869 -0.01869 2.06817 R11 2.53473 0.06262 0.00000 0.07227 0.07227 2.60700 R12 2.08561 -0.01011 0.00000 -0.01810 -0.01810 2.06751 R13 2.53652 0.06108 0.00000 0.07054 0.07053 2.60705 R14 2.08623 -0.01018 0.00000 -0.01825 -0.01825 2.06799 R15 2.08257 -0.00792 0.00000 -0.01412 -0.01412 2.06846 R16 2.86603 -0.00384 0.00000 -0.00732 -0.00732 2.85871 R17 2.11250 -0.00908 0.00000 -0.01685 -0.01685 2.09565 R18 2.66269 0.01716 0.00000 0.02449 0.02449 2.68718 R19 2.54370 0.06151 0.00000 0.07180 0.07179 2.61549 R20 2.54258 0.05769 0.00000 0.06712 0.06711 2.60968 R21 2.53477 0.06235 0.00000 0.07196 0.07197 2.60673 R22 2.08467 -0.00847 0.00000 -0.01514 -0.01514 2.06952 R23 2.53427 0.06374 0.00000 0.07373 0.07374 2.60801 R24 2.08610 -0.00997 0.00000 -0.01785 -0.01785 2.06824 R25 2.53369 0.06482 0.00000 0.07483 0.07483 2.60852 R26 2.08505 -0.00960 0.00000 -0.01718 -0.01718 2.06787 R27 2.53654 0.06204 0.00000 0.07166 0.07166 2.60820 R28 2.08623 -0.01017 0.00000 -0.01823 -0.01823 2.06801 R29 2.08260 -0.00921 0.00000 -0.01642 -0.01642 2.06618 R30 1.78340 0.02864 0.00000 0.03195 0.03195 1.81535 R31 1.78249 0.03459 0.00000 0.03853 0.03853 1.82102 A1 1.92190 -0.00051 0.00000 0.00297 0.00278 1.92468 A2 1.94698 -0.00824 0.00000 -0.01754 -0.01816 1.92882 A3 1.91462 -0.00018 0.00000 -0.01300 -0.01326 1.90136 A4 1.90827 0.01678 0.00000 0.05464 0.05471 1.96298 A5 1.91691 -0.00549 0.00000 -0.01920 -0.01919 1.89772 A6 1.85400 -0.00244 0.00000 -0.00839 -0.00842 1.84558 A7 2.08831 -0.00130 0.00000 -0.00267 -0.00267 2.08564 A8 2.13211 -0.00085 0.00000 -0.00166 -0.00166 2.13046 A9 2.06232 0.00215 0.00000 0.00432 0.00431 2.06663 A10 2.11746 -0.00179 0.00000 -0.00425 -0.00425 2.11321 A11 2.09383 -0.00090 0.00000 -0.00327 -0.00327 2.09056 A12 2.07184 0.00270 0.00000 0.00756 0.00755 2.07939 A13 2.09177 0.00044 0.00000 0.00173 0.00174 2.09351 A14 2.09605 -0.00081 0.00000 -0.00262 -0.00263 2.09342 A15 2.09533 0.00037 0.00000 0.00092 0.00091 2.09625 A16 2.08651 -0.00046 0.00000 -0.00049 -0.00049 2.08603 A17 2.09644 0.00072 0.00000 0.00172 0.00172 2.09816 A18 2.10021 -0.00026 0.00000 -0.00122 -0.00122 2.09899 A19 2.09812 0.00013 0.00000 0.00035 0.00034 2.09846 A20 2.09106 0.00067 0.00000 0.00205 0.00205 2.09312 A21 2.09397 -0.00080 0.00000 -0.00238 -0.00238 2.09159 A22 2.11018 -0.00047 0.00000 -0.00165 -0.00167 2.10852 A23 2.11025 0.00074 0.00000 0.00235 0.00236 2.11261 A24 2.06264 -0.00026 0.00000 -0.00065 -0.00065 2.06200 A25 1.94286 -0.00169 0.00000 -0.00714 -0.00679 1.93608 A26 1.91823 -0.00758 0.00000 -0.02237 -0.02323 1.89500 A27 1.89963 0.02147 0.00000 0.06441 0.06432 1.96396 A28 1.90925 0.00129 0.00000 -0.01027 -0.01051 1.89873 A29 1.93769 -0.01752 0.00000 -0.04916 -0.04899 1.88870 A30 1.85410 0.00427 0.00000 0.02599 0.02555 1.87965 A31 2.09280 0.00197 0.00000 0.00482 0.00482 2.09762 A32 2.12926 -0.00786 0.00000 -0.01701 -0.01700 2.11225 A33 2.06109 0.00588 0.00000 0.01218 0.01216 2.07326 A34 2.11644 -0.00281 0.00000 -0.00696 -0.00697 2.10947 A35 2.09391 -0.00005 0.00000 -0.00088 -0.00088 2.09303 A36 2.07283 0.00285 0.00000 0.00784 0.00784 2.08067 A37 2.09321 -0.00027 0.00000 0.00036 0.00037 2.09358 A38 2.09799 -0.00082 0.00000 -0.00304 -0.00305 2.09493 A39 2.09197 0.00109 0.00000 0.00268 0.00267 2.09465 A40 2.08636 -0.00053 0.00000 0.00007 0.00008 2.08644 A41 2.09900 0.00004 0.00000 -0.00069 -0.00070 2.09830 A42 2.09782 0.00048 0.00000 0.00062 0.00061 2.09844 A43 2.09694 0.00076 0.00000 0.00238 0.00238 2.09933 A44 2.09184 0.00053 0.00000 0.00153 0.00153 2.09338 A45 2.09440 -0.00129 0.00000 -0.00392 -0.00392 2.09048 A46 2.11228 -0.00304 0.00000 -0.00799 -0.00801 2.10427 A47 2.11338 -0.00421 0.00000 -0.01324 -0.01323 2.10015 A48 2.05753 0.00725 0.00000 0.02123 0.02124 2.07877 A49 1.83550 0.01329 0.00000 0.03995 0.03995 1.87545 A50 1.83736 0.01053 0.00000 0.03167 0.03167 1.86903 D1 1.53725 -0.00679 0.00000 -0.02423 -0.02409 1.51315 D2 -1.57193 -0.00675 0.00000 -0.02376 -0.02363 -1.59556 D3 -2.62383 0.00860 0.00000 0.03532 0.03509 -2.58874 D4 0.55018 0.00864 0.00000 0.03578 0.03555 0.58573 D5 -0.57443 0.00046 0.00000 0.00607 0.00617 -0.56826 D6 2.59958 0.00051 0.00000 0.00654 0.00663 2.60621 D7 -1.73514 0.00506 0.00000 0.05588 0.05595 -1.67919 D8 0.38296 0.00043 0.00000 0.02304 0.02340 0.40636 D9 2.40678 0.01356 0.00000 0.07844 0.07850 2.48528 D10 2.40306 0.00457 0.00000 0.03963 0.03928 2.44234 D11 -1.76203 -0.00006 0.00000 0.00679 0.00673 -1.75529 D12 0.26180 0.01306 0.00000 0.06219 0.06183 0.32363 D13 0.37516 0.00098 0.00000 0.02928 0.02928 0.40444 D14 2.49326 -0.00365 0.00000 -0.00356 -0.00327 2.48999 D15 -1.76610 0.00948 0.00000 0.05184 0.05183 -1.71427 D16 -1.07683 0.00166 0.00000 0.01854 0.01865 -1.05818 D17 1.05315 0.00707 0.00000 0.04814 0.04802 1.10117 D18 3.12069 0.00798 0.00000 0.04927 0.04928 -3.11322 D19 -3.10823 0.00031 0.00000 0.00191 0.00191 -3.10631 D20 0.02195 0.00097 0.00000 0.00598 0.00597 0.02792 D21 0.00224 0.00021 0.00000 0.00136 0.00136 0.00360 D22 3.13241 0.00087 0.00000 0.00544 0.00542 3.13783 D23 3.10547 -0.00023 0.00000 -0.00141 -0.00142 3.10405 D24 -0.02053 -0.00085 0.00000 -0.00524 -0.00525 -0.02578 D25 -0.00417 -0.00013 0.00000 -0.00083 -0.00084 -0.00500 D26 -3.13017 -0.00074 0.00000 -0.00466 -0.00467 -3.13484 D27 0.00126 -0.00018 0.00000 -0.00116 -0.00115 0.00010 D28 3.13417 0.00044 0.00000 0.00270 0.00270 3.13687 D29 -3.12906 -0.00081 0.00000 -0.00511 -0.00512 -3.13418 D30 0.00385 -0.00019 0.00000 -0.00125 -0.00126 0.00259 D31 -0.00286 0.00007 0.00000 0.00039 0.00040 -0.00247 D32 3.13235 0.00051 0.00000 0.00321 0.00321 3.13556 D33 -3.13577 -0.00055 0.00000 -0.00344 -0.00345 -3.13923 D34 -0.00056 -0.00010 0.00000 -0.00063 -0.00063 -0.00120 D35 0.00095 0.00002 0.00000 0.00012 0.00012 0.00107 D36 3.13318 0.00049 0.00000 0.00310 0.00310 3.13629 D37 -3.13425 -0.00043 0.00000 -0.00271 -0.00271 -3.13696 D38 -0.00201 0.00004 0.00000 0.00027 0.00027 -0.00174 D39 0.00263 0.00001 0.00000 0.00010 0.00010 0.00273 D40 3.12904 0.00062 0.00000 0.00385 0.00385 3.13289 D41 -3.12959 -0.00047 0.00000 -0.00291 -0.00290 -3.13249 D42 -0.00317 0.00013 0.00000 0.00085 0.00085 -0.00233 D43 1.50673 -0.00734 0.00000 -0.02289 -0.02295 1.48378 D44 -1.62558 -0.00706 0.00000 -0.02090 -0.02097 -1.64655 D45 -0.61660 0.00243 0.00000 0.01684 0.01707 -0.59953 D46 2.53428 0.00271 0.00000 0.01884 0.01905 2.55332 D47 -2.65723 0.00675 0.00000 0.02031 0.02017 -2.63706 D48 0.49364 0.00703 0.00000 0.02231 0.02215 0.51580 D49 -0.26180 0.00448 0.00000 0.03302 0.03183 -0.22997 D50 -2.40618 0.00351 0.00000 0.03050 0.03070 -2.37548 D51 1.80288 0.00893 0.00000 0.05401 0.05501 1.85789 D52 -3.13955 0.00092 0.00000 0.00571 0.00574 -3.13381 D53 0.00528 0.00132 0.00000 0.00821 0.00823 0.01350 D54 -0.00688 0.00058 0.00000 0.00364 0.00365 -0.00323 D55 3.13795 0.00098 0.00000 0.00614 0.00614 -3.13910 D56 -3.14109 -0.00088 0.00000 -0.00566 -0.00566 3.13644 D57 0.00105 -0.00119 0.00000 -0.00756 -0.00755 -0.00649 D58 0.00962 -0.00059 0.00000 -0.00366 -0.00367 0.00595 D59 -3.13142 -0.00090 0.00000 -0.00557 -0.00556 -3.13698 D60 -0.00050 -0.00023 0.00000 -0.00135 -0.00133 -0.00183 D61 -3.13689 0.00004 0.00000 0.00033 0.00034 -3.13656 D62 3.13790 -0.00062 0.00000 -0.00383 -0.00382 3.13408 D63 0.00150 -0.00035 0.00000 -0.00215 -0.00215 -0.00065 D64 0.00529 -0.00019 0.00000 -0.00110 -0.00110 0.00419 D65 -3.13502 0.00019 0.00000 0.00115 0.00115 -3.13387 D66 -3.14148 -0.00046 0.00000 -0.00279 -0.00278 3.13892 D67 0.00139 -0.00009 0.00000 -0.00054 -0.00054 0.00085 D68 -0.00258 0.00018 0.00000 0.00109 0.00109 -0.00149 D69 3.13962 0.00042 0.00000 0.00252 0.00252 -3.14104 D70 3.13774 -0.00019 0.00000 -0.00116 -0.00116 3.13658 D71 -0.00325 0.00005 0.00000 0.00027 0.00027 -0.00298 D72 -0.00502 0.00024 0.00000 0.00139 0.00137 -0.00365 D73 3.13604 0.00053 0.00000 0.00322 0.00323 3.13927 D74 3.13597 0.00000 0.00000 -0.00004 -0.00005 3.13591 D75 -0.00616 0.00029 0.00000 0.00179 0.00180 -0.00436 Item Value Threshold Converged? Maximum Force 0.064825 0.000450 NO RMS Force 0.018624 0.000300 NO Maximum Displacement 0.422244 0.001800 NO RMS Displacement 0.068239 0.001200 NO Predicted change in Energy=-5.050194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050569 0.012590 -0.022209 2 6 0 -0.016661 0.004321 1.496384 3 6 0 1.202678 -0.011777 2.150679 4 6 0 1.271377 -0.061341 3.527400 5 6 0 0.111701 -0.095868 4.274138 6 6 0 -1.110029 -0.077445 3.633640 7 6 0 -1.171604 -0.026154 2.256378 8 1 0 -2.158765 -0.021346 1.783521 9 1 0 -2.033972 -0.109630 4.219177 10 1 0 0.161140 -0.140919 5.366172 11 1 0 2.245744 -0.077788 4.025506 12 1 0 2.131253 0.008114 1.570885 13 6 0 0.006937 -1.458817 -0.576958 14 6 0 1.423732 -1.843926 -0.941421 15 6 0 2.281604 -2.337203 0.026232 16 6 0 3.579031 -2.684093 -0.288667 17 6 0 4.035210 -2.542651 -1.583490 18 6 0 3.186831 -2.048734 -2.553914 19 6 0 1.890505 -1.700039 -2.233141 20 1 0 1.235709 -1.308713 -3.016451 21 1 0 3.541607 -1.934384 -3.582817 22 1 0 5.061385 -2.823257 -1.839721 23 1 0 4.244362 -3.077285 0.486312 24 1 0 1.930148 -2.461052 1.056029 25 1 0 -0.359075 -2.147991 0.211004 26 8 0 -0.812370 -1.640644 -1.724891 27 1 0 -1.387440 -0.874149 -1.792813 28 8 0 -1.190249 0.728002 -0.492507 29 1 0 -1.969504 0.273570 -0.153602 30 1 0 0.826654 0.567123 -0.397014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518995 0.000000 3 C 2.508519 1.383889 0.000000 4 C 3.788500 2.405904 1.379325 0.000000 5 C 4.300779 2.782522 2.388804 1.379732 0.000000 6 C 3.807335 2.402083 2.748109 2.383829 1.379565 7 C 2.539721 1.382900 2.376677 2.754067 2.392297 8 H 2.776023 2.161415 3.381449 3.848192 3.371015 9 H 4.683822 3.390594 3.842417 3.377309 2.146421 10 H 5.394724 3.876592 3.382437 2.149429 1.094081 11 H 4.654591 3.394359 2.146467 1.094428 2.148554 12 H 2.701540 2.149209 1.094901 2.138261 3.375942 13 C 1.573560 2.537731 3.311151 4.516359 5.040014 14 C 2.542669 3.381368 3.600933 4.813646 5.655015 15 C 3.311028 3.595289 3.329408 4.296310 5.270367 16 C 4.529580 4.831457 4.328826 5.173632 6.288122 17 C 5.065614 5.691253 5.326591 6.317980 7.462740 18 C 4.597754 5.557186 5.497203 6.678403 7.739019 19 C 3.404275 4.522332 4.747758 6.021003 6.934133 20 H 3.516509 4.863967 5.327510 6.661771 7.475766 21 H 5.419628 6.497549 6.483825 7.695286 8.767905 22 H 6.121884 6.701594 6.222325 7.127295 8.325702 23 H 5.315294 5.354705 4.628098 5.213710 6.349438 24 H 3.347349 3.172073 2.779644 3.507174 4.388289 25 H 2.194921 2.530197 3.280979 4.243932 4.576232 26 O 2.492519 3.703468 4.661938 5.867091 6.263273 27 H 2.389261 3.670090 4.796198 6.002884 6.297701 28 O 1.425435 2.420064 3.641401 4.779363 5.009465 29 H 1.941053 2.570709 3.931142 4.915816 4.906402 30 H 1.103406 2.147763 2.639556 3.999221 4.771832 6 7 8 9 10 6 C 0.000000 7 C 1.379592 0.000000 8 H 2.127425 1.094579 0.000000 9 H 1.094331 2.145513 2.440448 0.000000 10 H 2.149783 3.385291 4.269853 2.476912 0.000000 11 H 3.378576 3.848473 4.942609 4.284214 2.479304 12 H 3.842940 3.373417 4.295386 4.937248 4.278757 13 C 4.570004 3.386632 3.511189 5.384099 6.089452 14 C 5.520108 4.501776 4.856068 6.449440 6.654330 15 C 5.442708 4.715839 5.307366 6.416157 6.151016 16 C 6.645780 6.009195 6.656312 7.645543 7.080037 17 C 7.731053 6.941777 7.487261 8.742169 8.311110 18 C 7.786836 6.798948 7.176284 8.768790 8.690359 19 C 6.786394 5.686316 5.945433 7.717729 7.948027 20 H 7.158367 5.936568 6.018264 8.030126 8.531519 21 H 8.784259 7.742862 8.059253 9.761554 9.732857 22 H 8.693879 7.965675 8.550390 9.716899 9.117689 23 H 6.897407 6.463376 7.212597 7.884081 7.007709 24 H 4.644173 4.121946 4.816703 5.590076 5.204781 25 H 4.070078 3.057115 3.199112 4.798505 5.556503 26 O 5.589817 4.311164 4.091926 6.258455 7.313007 27 H 5.491638 4.142659 3.756645 6.094794 7.361168 28 O 4.204791 2.850521 2.584540 4.859369 6.074981 29 H 3.899374 2.556264 1.968563 4.390011 5.931219 30 H 4.518007 3.374241 3.743495 5.472696 5.844532 11 12 13 14 15 11 H 0.000000 12 H 2.458790 0.000000 13 C 5.301148 3.358249 0.000000 14 C 5.335290 3.200363 1.512763 0.000000 15 C 4.593521 2.812307 2.511874 1.384059 0.000000 16 C 5.213690 3.577985 3.787383 2.403598 1.379424 17 C 6.382678 4.481243 4.291246 2.778541 2.389257 18 C 6.932463 4.728513 3.790526 2.398040 2.749509 19 C 6.475226 4.176885 2.519715 1.380986 2.379853 20 H 7.219730 4.855892 2.735606 2.151175 3.377811 21 H 7.938060 5.685337 4.664253 3.386820 3.843840 22 H 7.061609 5.313622 5.385510 3.872797 3.383078 23 H 5.051470 3.893741 4.658944 3.393457 2.147514 24 H 3.820647 2.530278 2.714750 2.151072 1.095145 25 H 5.061743 3.563678 1.108968 2.144514 2.653889 26 O 6.697884 4.716510 1.421997 2.378087 3.622747 27 H 6.905581 4.947126 1.940212 3.093221 4.348715 28 O 5.733043 3.975953 2.494506 3.694487 4.660293 29 H 5.946151 4.456516 2.662088 4.076579 4.992033 30 H 4.689180 2.426334 2.192886 2.542841 3.275839 16 17 18 19 20 16 C 0.000000 17 C 1.380098 0.000000 18 C 2.385129 1.380370 0.000000 19 C 2.756893 2.394118 1.380197 0.000000 20 H 3.850147 3.378341 2.137393 1.093375 0.000000 21 H 3.378593 2.147310 1.094342 2.145386 2.455484 22 H 2.150002 1.094271 2.150328 3.386869 4.279525 23 H 1.094467 2.147943 3.379239 3.851347 4.944612 24 H 2.139338 3.377130 3.844599 3.376293 4.288965 25 H 4.005715 4.762952 4.497563 3.351883 3.696510 26 O 4.736657 4.932813 4.104562 2.750887 2.443958 27 H 5.495833 5.677398 4.783605 3.408945 2.926951 28 O 5.867706 6.260418 5.578395 4.291414 4.050157 29 H 6.289058 6.784709 6.143483 4.808252 4.579619 30 H 4.261188 4.623122 4.131024 3.105345 3.247697 21 22 23 24 25 21 H 0.000000 22 H 2.477540 0.000000 23 H 4.284612 2.478404 0.000000 24 H 4.938935 4.280328 2.461687 0.000000 25 H 5.445552 5.834625 4.704361 2.460207 0.000000 26 O 4.742920 5.992726 5.702972 3.990989 2.051967 27 H 5.350114 6.737104 6.462616 4.651940 2.587564 28 O 6.247302 7.315009 6.706213 4.722807 3.075242 29 H 6.856160 7.865542 7.088713 4.914128 2.930935 30 H 4.876254 5.613291 5.073727 3.535376 3.024481 26 27 28 29 30 26 O 0.000000 27 H 0.960642 0.000000 28 O 2.696673 2.072816 0.000000 29 H 2.733519 2.084003 0.963641 0.000000 30 H 3.053505 2.987931 2.025561 2.822042 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503165 1.150728 0.617977 2 6 0 -1.659494 0.202814 0.350195 3 6 0 -1.536769 -1.133917 0.686705 4 6 0 -2.550032 -2.031102 0.420449 5 6 0 -3.709087 -1.599565 -0.191129 6 6 0 -3.844588 -0.268878 -0.528937 7 6 0 -2.827903 0.623517 -0.258279 8 1 0 -2.968259 1.669575 -0.548392 9 1 0 -4.759009 0.079676 -1.018736 10 1 0 -4.513276 -2.308523 -0.409464 11 1 0 -2.431465 -3.085026 0.690560 12 1 0 -0.619865 -1.492042 1.166122 13 6 0 0.502447 1.139742 -0.592277 14 6 0 1.652618 0.192603 -0.330579 15 6 0 1.524789 -1.154484 -0.621498 16 6 0 2.561300 -2.032062 -0.380017 17 6 0 3.745489 -1.568910 0.156508 18 6 0 3.880083 -0.227307 0.452156 19 6 0 2.838914 0.646238 0.211675 20 1 0 2.965635 1.704590 0.455192 21 1 0 4.816400 0.147060 0.877297 22 1 0 4.573168 -2.259955 0.343144 23 1 0 2.447117 -3.093846 -0.619674 24 1 0 0.593006 -1.533900 -1.054125 25 1 0 -0.039484 0.801656 -1.498819 26 8 0 1.040365 2.427440 -0.865321 27 1 0 0.514223 3.068296 -0.380231 28 8 0 -0.987369 2.458734 0.912139 29 1 0 -1.479884 2.758617 0.140062 30 1 0 0.030116 0.817927 1.524817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9132639 0.3629724 0.2797385 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1044.8471542775 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000753 0.000609 0.002555 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.002588348 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 **** Warning!!: The largest alpha MO coefficient is 0.11270112D+02 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1226193528 words. Actual scratch disk usage= 1210265208 words. GetIJB would need an additional 55778813 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1038125524D+00 E2= -0.2890323965D+00 alpha-beta T2 = 0.5336659972D+00 E2= -0.1561547364D+01 beta-beta T2 = 0.1038125524D+00 E2= -0.2890323965D+00 ANorm= 0.1319579896D+01 E2 = -0.2139612157D+01 EUMP2 = -0.69014220050452D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=6.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.08D-04 Max=1.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-04 Max=5.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.22D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=7.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.54D-06 Max=2.52D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-06 Max=3.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.53D-07 Max=5.50D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-07 Max=2.50D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.64D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=5.90D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.79D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.78D-09 Max=9.17D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.11D-10 Max=2.01D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.20D-10 Max=7.30D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.89D-11 Max=1.26D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.25D-11 Max=5.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004009948 -0.001359392 0.007516610 2 6 0.005826410 0.000996172 -0.017416209 3 6 0.020352191 0.000724399 -0.010460419 4 6 0.017724390 -0.001079974 0.010065650 5 6 0.001434052 -0.001008541 0.021690481 6 6 -0.017575055 -0.001069370 0.011436629 7 6 -0.019194067 -0.001775596 -0.009643503 8 1 0.003451488 0.000787025 0.002142929 9 1 0.003597138 0.000564235 -0.002727271 10 1 -0.000437348 0.000499100 -0.004483045 11 1 -0.003925376 0.000512191 -0.002296212 12 1 -0.004347594 0.001304269 0.001544527 13 6 -0.002141156 -0.004317444 -0.000345435 14 6 -0.014559190 0.001956786 0.008899167 15 6 -0.006281104 -0.003328700 0.021889892 16 6 0.013509217 -0.006828501 0.013837842 17 6 0.020498972 -0.005442354 -0.005155392 18 6 0.007172583 0.002189395 -0.017460041 19 6 -0.011457625 0.010542490 -0.019895059 20 1 0.000382812 -0.002838900 0.005203672 21 1 -0.001748906 -0.000427963 0.004044508 22 1 -0.004129989 0.001042274 0.001071216 23 1 -0.003027306 0.001459627 -0.002876924 24 1 0.000179546 -0.000722174 -0.004665529 25 1 0.002314365 0.004214393 -0.001630893 26 8 0.005579723 -0.007854452 -0.000863213 27 1 -0.005478646 0.014548777 -0.001397178 28 8 0.004530239 0.000730576 -0.013534835 29 1 -0.009284587 -0.002571739 0.005871811 30 1 -0.006975126 -0.001446610 -0.000363776 ------------------------------------------------------------------- Cartesian Forces: Max 0.021889892 RMS 0.008459423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017740054 RMS 0.005555051 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.28D-02 DEPred=-5.05D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0621D+00 Trust test= 8.48D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00546 0.00557 0.01578 0.01618 Eigenvalues --- 0.01888 0.01891 0.02812 0.02816 0.02830 Eigenvalues --- 0.02831 0.02835 0.02838 0.02850 0.02850 Eigenvalues --- 0.02858 0.02862 0.02866 0.02866 0.02867 Eigenvalues --- 0.02867 0.02868 0.02870 0.04843 0.04949 Eigenvalues --- 0.05234 0.05330 0.07986 0.08070 0.15940 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16111 0.17734 0.19578 0.20090 0.20432 Eigenvalues --- 0.22000 0.22000 0.22000 0.22003 0.23474 Eigenvalues --- 0.23516 0.24986 0.25008 0.29015 0.30703 Eigenvalues --- 0.30788 0.31769 0.31790 0.33197 0.33225 Eigenvalues --- 0.33245 0.33250 0.33272 0.33298 0.33317 Eigenvalues --- 0.33331 0.33431 0.33456 0.44186 0.44546 Eigenvalues --- 0.50305 0.50313 0.50431 0.50501 0.56074 Eigenvalues --- 0.56145 0.56497 0.56613 0.56798 0.56933 Eigenvalues --- 0.56965 0.57067 0.59177 0.60870 RFO step: Lambda=-1.65762474D-02 EMin= 2.36136696D-03 Quartic linear search produced a step of 0.36515. Iteration 1 RMS(Cart)= 0.21522854 RMS(Int)= 0.00851451 Iteration 2 RMS(Cart)= 0.01954171 RMS(Int)= 0.00029311 Iteration 3 RMS(Cart)= 0.00015885 RMS(Int)= 0.00028462 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87048 0.00001 0.00224 -0.00230 -0.00006 2.87042 R2 2.97360 -0.00412 0.02163 -0.04099 -0.01936 2.95424 R3 2.69368 0.00541 0.01220 0.00328 0.01548 2.70916 R4 2.08514 -0.00615 -0.01020 -0.01421 -0.02441 2.06073 R5 2.61517 0.01774 0.02635 0.01460 0.04096 2.65613 R6 2.61330 0.01727 0.02593 0.01382 0.03975 2.65305 R7 2.60655 0.01710 0.02633 0.01243 0.03877 2.64532 R8 2.06906 -0.00448 -0.00580 -0.01124 -0.01705 2.05202 R9 2.60731 0.01688 0.02668 0.01145 0.03814 2.64545 R10 2.06817 -0.00455 -0.00682 -0.01050 -0.01732 2.05085 R11 2.60700 0.01698 0.02639 0.01196 0.03835 2.64535 R12 2.06751 -0.00451 -0.00661 -0.01056 -0.01717 2.05035 R13 2.60705 0.01662 0.02575 0.01194 0.03768 2.64473 R14 2.06799 -0.00451 -0.00666 -0.01051 -0.01717 2.05081 R15 2.06846 -0.00404 -0.00516 -0.01014 -0.01529 2.05316 R16 2.85871 -0.00006 -0.00267 0.00251 -0.00017 2.85854 R17 2.09565 -0.00454 -0.00615 -0.01191 -0.01806 2.07758 R18 2.68718 0.00091 0.00894 -0.00651 0.00243 2.68962 R19 2.61549 0.01742 0.02622 0.01405 0.04026 2.65575 R20 2.60968 0.01721 0.02450 0.01516 0.03966 2.64935 R21 2.60673 0.01718 0.02628 0.01267 0.03895 2.64569 R22 2.06952 -0.00436 -0.00553 -0.01106 -0.01659 2.05293 R23 2.60801 0.01705 0.02693 0.01159 0.03852 2.64653 R24 2.06824 -0.00440 -0.00652 -0.01023 -0.01675 2.05150 R25 2.60852 0.01721 0.02733 0.01146 0.03879 2.64731 R26 2.06787 -0.00439 -0.00627 -0.01041 -0.01669 2.05119 R27 2.60820 0.01668 0.02617 0.01166 0.03782 2.64602 R28 2.06801 -0.00441 -0.00666 -0.01014 -0.01679 2.05121 R29 2.06618 -0.00497 -0.00600 -0.01286 -0.01886 2.04732 R30 1.81535 0.01499 0.01167 0.02127 0.03294 1.84829 R31 1.82102 0.01079 0.01407 0.00947 0.02354 1.84456 A1 1.92468 0.00365 0.00102 0.03129 0.03273 1.95741 A2 1.92882 0.00741 -0.00663 0.07068 0.06468 1.99350 A3 1.90136 -0.00320 -0.00484 -0.00983 -0.01450 1.88686 A4 1.96298 -0.00971 0.01998 -0.08247 -0.06375 1.89924 A5 1.89772 0.00161 -0.00701 0.00675 -0.00119 1.89653 A6 1.84558 0.00006 -0.00308 -0.01811 -0.02210 1.82348 A7 2.08564 -0.00029 -0.00098 -0.00054 -0.00153 2.08411 A8 2.13046 -0.00008 -0.00061 0.00010 -0.00052 2.12993 A9 2.06663 0.00037 0.00158 0.00054 0.00214 2.06878 A10 2.11321 -0.00066 -0.00155 -0.00170 -0.00326 2.10995 A11 2.09056 -0.00073 -0.00120 -0.00511 -0.00637 2.08419 A12 2.07939 0.00140 0.00276 0.00691 0.00960 2.08900 A13 2.09351 0.00037 0.00064 0.00156 0.00220 2.09571 A14 2.09342 -0.00047 -0.00096 -0.00222 -0.00323 2.09018 A15 2.09625 0.00010 0.00033 0.00072 0.00100 2.09725 A16 2.08603 -0.00009 -0.00018 -0.00058 -0.00075 2.08527 A17 2.09816 0.00028 0.00063 0.00156 0.00216 2.10032 A18 2.09899 -0.00020 -0.00045 -0.00095 -0.00143 2.09756 A19 2.09846 0.00030 0.00012 0.00122 0.00133 2.09979 A20 2.09312 0.00026 0.00075 0.00164 0.00237 2.09548 A21 2.09159 -0.00055 -0.00087 -0.00280 -0.00369 2.08790 A22 2.10852 -0.00029 -0.00061 -0.00106 -0.00168 2.10683 A23 2.11261 0.00058 0.00086 0.00328 0.00411 2.11672 A24 2.06200 -0.00028 -0.00024 -0.00211 -0.00237 2.05963 A25 1.93608 0.00387 -0.00248 0.01706 0.01490 1.95097 A26 1.89500 0.00073 -0.00848 0.00747 -0.00086 1.89414 A27 1.96396 -0.01032 0.02349 -0.10244 -0.07875 1.88520 A28 1.89873 -0.00295 -0.00384 -0.00664 -0.01115 1.88758 A29 1.88870 0.00438 -0.01789 0.04577 0.02757 1.91626 A30 1.87965 0.00442 0.00933 0.04160 0.05028 1.92993 A31 2.09762 0.00112 0.00176 0.00357 0.00532 2.10295 A32 2.11225 -0.00265 -0.00621 -0.00714 -0.01335 2.09890 A33 2.07326 0.00153 0.00444 0.00351 0.00793 2.08119 A34 2.10947 -0.00112 -0.00254 -0.00320 -0.00577 2.10371 A35 2.09303 -0.00029 -0.00032 -0.00324 -0.00358 2.08944 A36 2.08067 0.00141 0.00286 0.00638 0.00922 2.08989 A37 2.09358 0.00024 0.00014 0.00143 0.00157 2.09515 A38 2.09493 -0.00054 -0.00111 -0.00283 -0.00396 2.09098 A39 2.09465 0.00030 0.00098 0.00137 0.00234 2.09698 A40 2.08644 0.00000 0.00003 -0.00014 -0.00012 2.08632 A41 2.09830 -0.00006 -0.00026 -0.00017 -0.00044 2.09786 A42 2.09844 0.00006 0.00022 0.00028 0.00049 2.09893 A43 2.09933 0.00064 0.00087 0.00261 0.00346 2.10279 A44 2.09338 0.00001 0.00056 0.00019 0.00075 2.09413 A45 2.09048 -0.00066 -0.00143 -0.00281 -0.00424 2.08624 A46 2.10427 -0.00129 -0.00292 -0.00414 -0.00709 2.09718 A47 2.10015 -0.00237 -0.00483 -0.01425 -0.01908 2.08107 A48 2.07877 0.00367 0.00776 0.01838 0.02613 2.10489 A49 1.87545 -0.00394 0.01459 -0.04557 -0.03098 1.84447 A50 1.86903 0.00195 0.01157 0.00259 0.01416 1.88319 D1 1.51315 0.00343 -0.00880 0.08485 0.07528 1.58843 D2 -1.59556 0.00333 -0.00863 0.08132 0.07194 -1.52362 D3 -2.58874 -0.00115 0.01281 0.05173 0.06523 -2.52351 D4 0.58573 -0.00124 0.01298 0.04821 0.06189 0.64762 D5 -0.56826 0.00123 0.00225 0.06386 0.06617 -0.50209 D6 2.60621 0.00114 0.00242 0.06034 0.06283 2.66904 D7 -1.67919 0.00514 0.02043 0.16440 0.18458 -1.49461 D8 0.40636 0.00431 0.00855 0.17123 0.17930 0.58566 D9 2.48528 0.00395 0.02866 0.16492 0.19333 2.67862 D10 2.44234 -0.00021 0.01434 0.10867 0.12358 2.56592 D11 -1.75529 -0.00104 0.00246 0.11550 0.11830 -1.63700 D12 0.32363 -0.00140 0.02258 0.10919 0.13233 0.45596 D13 0.40444 0.00440 0.01069 0.17523 0.18583 0.59027 D14 2.48999 0.00357 -0.00119 0.18205 0.18055 2.67053 D15 -1.71427 0.00321 0.01892 0.17574 0.19458 -1.51969 D16 -1.05818 0.00075 0.00681 0.05012 0.05745 -1.00073 D17 1.10117 0.00400 0.01753 0.08383 0.10005 1.20122 D18 -3.11322 0.00070 0.01799 0.03569 0.05449 -3.05873 D19 -3.10631 0.00006 0.00070 0.00066 0.00136 -3.10495 D20 0.02792 0.00071 0.00218 0.01798 0.02009 0.04801 D21 0.00360 0.00014 0.00050 0.00404 0.00454 0.00814 D22 3.13783 0.00079 0.00198 0.02137 0.02326 -3.12209 D23 3.10405 -0.00002 -0.00052 0.00038 -0.00016 3.10389 D24 -0.02578 -0.00045 -0.00192 -0.01069 -0.01264 -0.03842 D25 -0.00500 -0.00010 -0.00031 -0.00309 -0.00341 -0.00841 D26 -3.13484 -0.00053 -0.00170 -0.01416 -0.01588 3.13247 D27 0.00010 -0.00009 -0.00042 -0.00216 -0.00256 -0.00246 D28 3.13687 0.00040 0.00099 0.01060 0.01160 -3.13471 D29 -3.13418 -0.00072 -0.00187 -0.01932 -0.02127 3.12774 D30 0.00259 -0.00023 -0.00046 -0.00657 -0.00711 -0.00452 D31 -0.00247 -0.00002 0.00014 -0.00076 -0.00062 -0.00308 D32 3.13556 0.00037 0.00117 0.00967 0.01087 -3.13676 D33 -3.13923 -0.00050 -0.00126 -0.01352 -0.01483 3.12913 D34 -0.00120 -0.00011 -0.00023 -0.00310 -0.00335 -0.00454 D35 0.00107 0.00006 0.00004 0.00169 0.00173 0.00280 D36 3.13629 0.00042 0.00113 0.01128 0.01243 -3.13447 D37 -3.13696 -0.00033 -0.00099 -0.00875 -0.00974 3.13649 D38 -0.00174 0.00003 0.00010 0.00085 0.00096 -0.00078 D39 0.00273 0.00000 0.00004 0.00026 0.00031 0.00303 D40 3.13289 0.00043 0.00141 0.01105 0.01242 -3.13787 D41 -3.13249 -0.00036 -0.00106 -0.00934 -0.01037 3.14033 D42 -0.00233 0.00006 0.00031 0.00145 0.00175 -0.00058 D43 1.48378 0.00394 -0.00838 0.09463 0.08635 1.57013 D44 -1.64655 0.00414 -0.00766 0.10160 0.09402 -1.55254 D45 -0.59953 0.00256 0.00623 0.07929 0.08552 -0.51401 D46 2.55332 0.00276 0.00696 0.08627 0.09319 2.64651 D47 -2.63706 -0.00349 0.00737 0.00850 0.01581 -2.62124 D48 0.51580 -0.00329 0.00809 0.01547 0.02348 0.53928 D49 -0.22997 0.00338 0.01162 0.07576 0.08743 -0.14254 D50 -2.37548 0.00219 0.01121 0.08943 0.10148 -2.27400 D51 1.85789 0.00098 0.02009 0.05065 0.06985 1.92773 D52 -3.13381 0.00069 0.00210 0.01862 0.02082 -3.11299 D53 0.01350 0.00112 0.00300 0.03069 0.03373 0.04723 D54 -0.00323 0.00046 0.00133 0.01173 0.01310 0.00986 D55 -3.13910 0.00090 0.00224 0.02380 0.02600 -3.11310 D56 3.13644 -0.00070 -0.00207 -0.01966 -0.02173 3.11471 D57 -0.00649 -0.00099 -0.00276 -0.02753 -0.03019 -0.03668 D58 0.00595 -0.00050 -0.00134 -0.01278 -0.01414 -0.00819 D59 -3.13698 -0.00079 -0.00203 -0.02066 -0.02260 3.12361 D60 -0.00183 -0.00012 -0.00049 -0.00269 -0.00313 -0.00496 D61 -3.13656 0.00010 0.00012 0.00312 0.00326 -3.13329 D62 3.13408 -0.00055 -0.00139 -0.01470 -0.01609 3.11799 D63 -0.00065 -0.00033 -0.00079 -0.00889 -0.00969 -0.01034 D64 0.00419 -0.00020 -0.00040 -0.00546 -0.00586 -0.00167 D65 -3.13387 0.00012 0.00042 0.00306 0.00348 -3.13039 D66 3.13892 -0.00043 -0.00102 -0.01129 -0.01231 3.12662 D67 0.00085 -0.00010 -0.00020 -0.00277 -0.00296 -0.00211 D68 -0.00149 0.00017 0.00040 0.00442 0.00481 0.00332 D69 -3.14104 0.00037 0.00092 0.00974 0.01068 -3.13036 D70 3.13658 -0.00016 -0.00042 -0.00411 -0.00454 3.13204 D71 -0.00298 0.00005 0.00010 0.00122 0.00133 -0.00164 D72 -0.00365 0.00019 0.00050 0.00483 0.00530 0.00165 D73 3.13927 0.00048 0.00118 0.01264 0.01391 -3.13000 D74 3.13591 -0.00001 -0.00002 -0.00048 -0.00054 3.13537 D75 -0.00436 0.00028 0.00066 0.00733 0.00807 0.00371 Item Value Threshold Converged? Maximum Force 0.017740 0.000450 NO RMS Force 0.005555 0.000300 NO Maximum Displacement 0.598632 0.001800 NO RMS Displacement 0.226074 0.001200 NO Predicted change in Energy=-1.120318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179725 -0.011702 -0.078006 2 6 0 -0.029613 -0.005707 1.433509 3 6 0 1.247830 0.146659 1.999665 4 6 0 1.427529 0.112969 3.387516 5 6 0 0.327213 -0.071437 4.233126 6 6 0 -0.950184 -0.217527 3.679488 7 6 0 -1.126586 -0.183044 2.291547 8 1 0 -2.134591 -0.296709 1.902367 9 1 0 -1.810695 -0.354353 4.326443 10 1 0 0.460969 -0.093758 5.309615 11 1 0 2.421221 0.238994 3.805235 12 1 0 2.103861 0.302977 1.350119 13 6 0 -0.086571 -1.453991 -0.673892 14 6 0 1.346900 -1.864934 -0.927800 15 6 0 2.089795 -2.515962 0.071859 16 6 0 3.427041 -2.866161 -0.150035 17 6 0 4.033974 -2.573731 -1.377827 18 6 0 3.293328 -1.931945 -2.378859 19 6 0 1.956416 -1.579356 -2.157623 20 1 0 1.378655 -1.092603 -2.934159 21 1 0 3.753377 -1.711224 -3.336904 22 1 0 5.067464 -2.853408 -1.556327 23 1 0 3.987561 -3.375699 0.627607 24 1 0 1.617374 -2.764807 1.017947 25 1 0 -0.522203 -2.159165 0.048366 26 8 0 -0.817145 -1.473673 -1.895207 27 1 0 -1.277449 -0.611947 -1.941804 28 8 0 -1.382617 0.607692 -0.552016 29 1 0 -2.138962 0.148997 -0.139335 30 1 0 0.623200 0.593068 -0.500774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518963 0.000000 3 C 2.525809 1.405564 0.000000 4 C 3.822126 2.440387 1.399841 0.000000 5 C 4.341246 2.823030 2.425582 1.399913 0.000000 6 C 3.841190 2.436543 2.790287 2.418263 1.399857 7 C 2.557477 1.403932 2.414902 2.795045 2.428109 8 H 2.797251 2.176107 3.412743 3.881006 3.397597 9 H 4.709209 3.415095 3.875498 3.403832 2.158564 10 H 5.426204 3.908020 3.410677 2.161351 1.084997 11 H 4.680526 3.419291 2.155331 1.085263 2.159705 12 H 2.711702 2.157302 1.085880 2.155114 3.407110 13 C 1.563315 2.557716 3.389781 4.609001 5.114831 14 C 2.546999 3.305646 3.553361 4.747689 5.558017 15 C 3.382971 3.556313 3.393360 4.282926 5.137951 16 C 4.600205 4.757969 4.295027 5.038604 6.052397 17 C 5.099880 5.568761 5.154665 6.059736 7.175259 18 C 4.587303 5.411698 5.260810 6.396401 7.481822 19 C 3.368300 4.395101 4.556783 5.821705 6.765338 20 H 3.428484 4.716045 5.088763 6.435787 7.315619 21 H 5.383128 6.322708 6.181299 7.345411 8.469524 22 H 6.147659 6.559628 6.019559 6.818365 7.982926 23 H 5.401911 5.305093 4.668584 5.132413 6.108687 24 H 3.465582 3.240045 3.094667 3.732625 4.388181 25 H 2.178270 2.607422 3.501059 4.484860 4.753139 26 O 2.417826 3.722295 4.696768 5.955095 6.390014 27 H 2.244779 3.649296 4.742120 6.020304 6.402878 28 O 1.433627 2.479756 3.693627 4.864317 5.126628 29 H 1.966773 2.635740 4.005707 5.015958 5.024841 30 H 1.090489 2.127474 2.615653 3.999529 4.789465 6 7 8 9 10 6 C 0.000000 7 C 1.399532 0.000000 8 H 2.137113 1.086488 0.000000 9 H 1.085242 2.153638 2.446299 0.000000 10 H 2.159626 3.411310 4.288061 2.488975 0.000000 11 H 3.404496 3.880245 4.966217 4.304978 2.493285 12 H 3.876091 3.399749 4.316142 4.961285 4.305125 13 C 4.607232 3.389803 3.488667 5.402329 6.160551 14 C 5.405336 4.394438 4.752890 6.313425 6.544256 15 C 5.247786 4.551332 5.110898 6.163429 5.996185 16 C 6.390666 5.822024 6.461130 7.333616 6.803791 17 C 7.481307 6.768387 7.348176 8.463125 7.977374 18 C 7.592772 6.663856 7.103886 8.573268 8.397250 19 C 6.661439 5.590144 5.904663 7.598347 7.759060 20 H 7.066086 5.866134 6.030616 7.964503 8.354618 21 H 8.578133 7.604526 8.007432 9.566968 9.392466 22 H 8.400817 7.765516 8.388616 9.389427 8.716457 23 H 6.608280 6.254298 6.970362 7.511971 6.717826 24 H 4.490522 3.977043 4.577221 5.339297 5.185575 25 H 4.139828 3.049951 3.083158 4.818663 5.737010 26 O 5.716016 4.392083 4.188374 6.399137 7.446288 27 H 5.644608 4.257696 3.951167 6.296160 7.474871 28 O 4.332853 2.962544 2.721654 4.990806 6.184623 29 H 4.016335 2.654118 2.089789 4.506029 6.042320 30 H 4.539515 3.385433 3.764598 5.488486 5.853090 11 12 13 14 15 11 H 0.000000 12 H 2.476369 0.000000 13 C 5.405349 3.461438 0.000000 14 C 5.289830 3.234462 1.512675 0.000000 15 C 4.651636 3.095249 2.533870 1.405364 0.000000 16 C 5.128140 3.747627 3.822843 2.436054 1.400037 17 C 6.113634 4.409361 4.327613 2.815188 2.425852 18 C 6.611849 4.507214 3.815635 2.428712 2.792057 19 C 6.251249 3.983613 2.528037 1.401973 2.421902 20 H 6.948346 4.563836 2.717774 2.150112 3.401149 21 H 7.522508 5.361538 4.680064 3.408597 3.877469 22 H 6.731411 5.214704 5.413053 3.900606 3.410480 23 H 5.061299 4.195594 4.688861 3.416839 2.156275 24 H 4.175878 3.123829 2.735688 2.160754 1.086364 25 H 5.341252 3.827914 1.099410 2.129089 2.636359 26 O 6.776081 4.713905 1.423284 2.402510 3.661422 27 H 6.887141 4.806985 1.932571 3.079836 4.361014 28 O 5.795753 3.983278 2.438262 3.702075 4.712120 29 H 6.030174 4.499304 2.658501 4.102296 5.002898 30 H 4.679739 2.387952 2.173521 2.597666 3.484950 16 17 18 19 20 16 C 0.000000 17 C 1.400484 0.000000 18 C 2.420392 1.400897 0.000000 19 C 2.801609 2.431689 1.400213 0.000000 20 H 3.884938 3.415645 2.163059 1.083395 0.000000 21 H 3.405364 2.158850 1.085455 2.153406 2.486805 22 H 2.160742 1.085442 2.161762 3.415170 4.313487 23 H 1.085605 2.160340 3.406644 3.887146 4.970422 24 H 2.156235 3.408254 3.878243 3.406536 4.297952 25 H 4.016931 4.792143 4.527839 3.368400 3.694086 26 O 4.795599 5.001116 4.164122 2.787951 2.458896 27 H 5.515809 5.690157 4.777595 3.382358 2.875880 28 O 5.946601 6.335841 5.625973 4.302360 4.023709 29 H 6.330220 6.859464 6.233423 4.881887 4.661142 30 H 4.466633 4.736160 4.127042 3.040073 3.055088 21 22 23 24 25 21 H 0.000000 22 H 2.490354 0.000000 23 H 4.306119 2.491695 0.000000 24 H 4.963594 4.305561 2.478577 0.000000 25 H 5.471862 5.856739 4.706745 2.425836 0.000000 26 O 4.798394 6.053688 5.750434 4.010034 2.081914 27 H 5.335159 6.740228 6.477695 4.666362 2.631551 28 O 6.285810 7.388600 6.789531 4.778962 2.959100 29 H 6.957336 7.934411 7.109569 4.892812 2.824315 30 H 4.811590 5.722226 5.323841 3.817095 3.031219 26 27 28 29 30 26 O 0.000000 27 H 0.978071 0.000000 28 O 2.540866 1.852050 0.000000 29 H 2.731912 2.137787 0.976097 0.000000 30 H 2.879315 2.672283 2.006525 2.820883 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517426 1.274130 0.556328 2 6 0 -1.617489 0.249001 0.341335 3 6 0 -1.468615 -1.044511 0.870744 4 6 0 -2.442767 -2.026193 0.654220 5 6 0 -3.586284 -1.726449 -0.095633 6 6 0 -3.747216 -0.439208 -0.621667 7 6 0 -2.771625 0.540155 -0.403128 8 1 0 -2.936265 1.527524 -0.825563 9 1 0 -4.633141 -0.194597 -1.198774 10 1 0 -4.346165 -2.482764 -0.262326 11 1 0 -2.312172 -3.017155 1.076991 12 1 0 -0.590274 -1.280046 1.464188 13 6 0 0.534852 1.260792 -0.599736 14 6 0 1.611261 0.223781 -0.367067 15 6 0 1.455456 -1.086560 -0.850572 16 6 0 2.435513 -2.056069 -0.606345 17 6 0 3.585738 -1.722920 0.119844 18 6 0 3.747221 -0.415409 0.596133 19 6 0 2.766946 0.554736 0.354314 20 1 0 2.894765 1.569181 0.712515 21 1 0 4.640702 -0.146577 1.150780 22 1 0 4.352012 -2.469862 0.301739 23 1 0 2.306689 -3.062647 -0.992017 24 1 0 0.575584 -1.344519 -1.433212 25 1 0 0.019019 1.014245 -1.538796 26 8 0 1.121272 2.555403 -0.676104 27 1 0 0.600635 3.117704 -0.068339 28 8 0 -0.990441 2.615542 0.735651 29 1 0 -1.520729 2.853973 -0.048384 30 1 0 -0.010701 1.036336 1.492197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8346862 0.3818077 0.2863282 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1041.3244151005 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.71D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001742 0.001074 0.002609 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.006870806 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1234503316 words. Actual scratch disk usage= 1219501716 words. GetIJB would need an additional 55783515 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050291605D+00 E2= -0.2894105950D+00 alpha-beta T2 = 0.5404595572D+00 E2= -0.1565897962D+01 beta-beta T2 = 0.1050291605D+00 E2= -0.2894105950D+00 ANorm= 0.1323071381D+01 E2 = -0.2144719152D+01 EUMP2 = -0.69015158995810D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.20D-03 Max=5.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.21D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.42D-04 Max=4.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=3.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.22D-05 Max=9.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-05 Max=5.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.98D-06 Max=2.16D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.47D-06 Max=4.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.74D-07 Max=8.54D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.48D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.28D-08 Max=1.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.80D-08 Max=5.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.11D-09 Max=1.44D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.83D-09 Max=6.26D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.36D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.39D-10 Max=6.41D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.62D-11 Max=1.54D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.52D-11 Max=5.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003392191 -0.004161134 0.007581876 2 6 -0.000004653 0.001501062 -0.000656288 3 6 -0.003144076 -0.000239080 0.001963789 4 6 -0.005151707 -0.000871249 -0.002297449 5 6 -0.000564865 0.000152632 -0.005435289 6 6 0.003950084 0.000711972 -0.002850871 7 6 0.004014678 -0.001344968 0.002011844 8 1 -0.001358622 -0.000061962 -0.001542593 9 1 -0.001206402 -0.000047838 0.000879840 10 1 0.000216320 -0.000045666 0.001421435 11 1 0.001367986 0.000134698 0.000427386 12 1 0.001212872 -0.000047911 -0.001097985 13 6 0.001593259 0.004264778 -0.005431347 14 6 0.002273568 -0.001683499 0.003446598 15 6 0.001529820 0.001219194 -0.004231629 16 6 -0.002720222 0.002440312 -0.003815220 17 6 -0.005319725 0.001286566 0.001043407 18 6 -0.002705778 -0.000655503 0.004229648 19 6 0.004794102 -0.000508854 0.003550911 20 1 -0.001420472 -0.000070749 -0.001396170 21 1 0.000793716 0.000211110 -0.001379550 22 1 0.001295168 -0.000216047 -0.000233932 23 1 0.000750634 -0.000647718 0.001027897 24 1 -0.000871018 -0.000155127 0.001466822 25 1 -0.004293688 -0.000952889 -0.000253193 26 8 0.002868267 -0.006988941 -0.001748257 27 1 0.000186318 0.000195261 0.001234551 28 8 -0.003161542 0.003906464 0.005202215 29 1 0.000903148 0.000792550 0.000829947 30 1 0.000780639 0.001882535 -0.003948392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007581876 RMS 0.002594147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009830907 RMS 0.002254761 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.39D-03 DEPred=-1.12D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 8.4853D-01 1.9218D+00 Trust test= 8.38D-01 RLast= 6.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00551 0.00576 0.01575 0.01590 Eigenvalues --- 0.01893 0.01894 0.02802 0.02816 0.02828 Eigenvalues --- 0.02831 0.02836 0.02843 0.02850 0.02850 Eigenvalues --- 0.02858 0.02862 0.02866 0.02867 0.02867 Eigenvalues --- 0.02868 0.02868 0.02871 0.04562 0.05061 Eigenvalues --- 0.05380 0.05531 0.07933 0.08140 0.15744 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16158 0.17789 0.19205 0.20372 0.21992 Eigenvalues --- 0.22000 0.22000 0.22002 0.23294 0.23486 Eigenvalues --- 0.24989 0.24994 0.26034 0.30136 0.30695 Eigenvalues --- 0.31687 0.31774 0.32665 0.33215 0.33245 Eigenvalues --- 0.33250 0.33268 0.33293 0.33314 0.33328 Eigenvalues --- 0.33409 0.33455 0.35314 0.43976 0.44695 Eigenvalues --- 0.50454 0.50481 0.50521 0.50664 0.52612 Eigenvalues --- 0.56146 0.56163 0.56501 0.56745 0.56799 Eigenvalues --- 0.56935 0.56969 0.59191 0.60221 RFO step: Lambda=-6.47627605D-03 EMin= 2.11376070D-03 Quartic linear search produced a step of -0.07653. Iteration 1 RMS(Cart)= 0.23516026 RMS(Int)= 0.01043730 Iteration 2 RMS(Cart)= 0.04569487 RMS(Int)= 0.00024378 Iteration 3 RMS(Cart)= 0.00061944 RMS(Int)= 0.00005407 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87042 -0.00721 0.00000 -0.01940 -0.01939 2.85103 R2 2.95424 0.00296 0.00148 -0.00476 -0.00328 2.95096 R3 2.70916 0.00193 -0.00118 0.00208 0.00090 2.71006 R4 2.06073 0.00315 0.00187 0.00649 0.00836 2.06908 R5 2.65613 -0.00434 -0.00313 -0.00747 -0.01060 2.64553 R6 2.65305 -0.00396 -0.00304 -0.00698 -0.01002 2.64303 R7 2.64532 -0.00418 -0.00297 -0.00762 -0.01058 2.63473 R8 2.05202 0.00161 0.00130 0.00234 0.00365 2.05566 R9 2.64545 -0.00328 -0.00292 -0.00660 -0.00952 2.63593 R10 2.05085 0.00143 0.00133 0.00229 0.00361 2.05446 R11 2.64535 -0.00329 -0.00293 -0.00642 -0.00936 2.63598 R12 2.05035 0.00144 0.00131 0.00224 0.00355 2.05390 R13 2.64473 -0.00379 -0.00288 -0.00703 -0.00991 2.63482 R14 2.05081 0.00149 0.00131 0.00238 0.00370 2.05451 R15 2.05316 0.00182 0.00117 0.00296 0.00413 2.05730 R16 2.85854 -0.00247 0.00001 -0.00532 -0.00531 2.85323 R17 2.07758 0.00215 0.00138 0.00378 0.00516 2.08275 R18 2.68962 -0.00103 -0.00019 -0.00484 -0.00502 2.68459 R19 2.65575 -0.00445 -0.00308 -0.00768 -0.01076 2.64500 R20 2.64935 -0.00267 -0.00304 -0.00459 -0.00762 2.64173 R21 2.64569 -0.00387 -0.00298 -0.00711 -0.01009 2.63560 R22 2.05293 0.00169 0.00127 0.00253 0.00380 2.05674 R23 2.64653 -0.00353 -0.00295 -0.00699 -0.00995 2.63658 R24 2.05150 0.00143 0.00128 0.00228 0.00356 2.05505 R25 2.64731 -0.00357 -0.00297 -0.00712 -0.01009 2.63722 R26 2.05119 0.00133 0.00128 0.00195 0.00322 2.05441 R27 2.64602 -0.00443 -0.00289 -0.00808 -0.01097 2.63505 R28 2.05121 0.00160 0.00129 0.00272 0.00401 2.05522 R29 2.04732 0.00173 0.00144 0.00229 0.00373 2.05105 R30 1.84829 0.00003 -0.00252 0.00273 0.00021 1.84850 R31 1.84456 -0.00072 -0.00180 -0.00127 -0.00307 1.84148 A1 1.95741 -0.00474 -0.00250 -0.01185 -0.01436 1.94304 A2 1.99350 -0.00501 -0.00495 -0.00533 -0.01025 1.98325 A3 1.88686 0.00297 0.00111 0.00477 0.00582 1.89269 A4 1.89924 0.00961 0.00488 0.01852 0.02347 1.92271 A5 1.89653 -0.00137 0.00009 -0.00307 -0.00295 1.89358 A6 1.82348 -0.00123 0.00169 -0.00263 -0.00090 1.82258 A7 2.08411 -0.00074 0.00012 -0.00245 -0.00238 2.08173 A8 2.12993 -0.00107 0.00004 -0.00339 -0.00339 2.12654 A9 2.06878 0.00180 -0.00016 0.00542 0.00523 2.07401 A10 2.10995 -0.00118 0.00025 -0.00431 -0.00405 2.10590 A11 2.08419 0.00043 0.00049 0.00040 0.00089 2.08507 A12 2.08900 0.00075 -0.00073 0.00391 0.00318 2.09217 A13 2.09571 0.00017 -0.00017 0.00088 0.00071 2.09642 A14 2.09018 -0.00022 0.00025 -0.00132 -0.00107 2.08911 A15 2.09725 0.00005 -0.00008 0.00042 0.00035 2.09760 A16 2.08527 0.00049 0.00006 0.00188 0.00193 2.08720 A17 2.10032 -0.00029 -0.00017 -0.00094 -0.00110 2.09922 A18 2.09756 -0.00021 0.00011 -0.00093 -0.00082 2.09674 A19 2.09979 -0.00054 -0.00010 -0.00137 -0.00148 2.09832 A20 2.09548 0.00029 -0.00018 0.00111 0.00093 2.09642 A21 2.08790 0.00026 0.00028 0.00026 0.00055 2.08845 A22 2.10683 -0.00073 0.00013 -0.00245 -0.00232 2.10452 A23 2.11672 -0.00062 -0.00031 -0.00303 -0.00335 2.11337 A24 2.05963 0.00135 0.00018 0.00548 0.00565 2.06528 A25 1.95097 -0.00827 -0.00114 -0.02448 -0.02584 1.92514 A26 1.89414 -0.00032 0.00007 -0.00422 -0.00437 1.88977 A27 1.88520 0.00983 0.00603 0.02190 0.02803 1.91323 A28 1.88758 0.00268 0.00085 -0.00408 -0.00338 1.88420 A29 1.91626 -0.00057 -0.00211 0.01767 0.01579 1.93205 A30 1.92993 -0.00352 -0.00385 -0.00736 -0.01114 1.91879 A31 2.10295 -0.00118 -0.00041 -0.00342 -0.00389 2.09905 A32 2.09890 0.00048 0.00102 0.00084 0.00180 2.10070 A33 2.08119 0.00069 -0.00061 0.00225 0.00162 2.08280 A34 2.10371 -0.00058 0.00044 -0.00223 -0.00177 2.10194 A35 2.08944 0.00007 0.00027 -0.00073 -0.00046 2.08898 A36 2.08989 0.00051 -0.00071 0.00298 0.00227 2.09215 A37 2.09515 0.00004 -0.00012 0.00036 0.00024 2.09539 A38 2.09098 -0.00001 0.00030 -0.00042 -0.00011 2.09086 A39 2.09698 -0.00003 -0.00018 0.00007 -0.00011 2.09687 A40 2.08632 0.00052 0.00001 0.00172 0.00173 2.08805 A41 2.09786 -0.00020 0.00003 -0.00057 -0.00053 2.09733 A42 2.09893 -0.00032 -0.00004 -0.00116 -0.00120 2.09773 A43 2.10279 -0.00047 -0.00026 -0.00120 -0.00146 2.10133 A44 2.09413 0.00008 -0.00006 -0.00003 -0.00009 2.09404 A45 2.08624 0.00040 0.00032 0.00122 0.00155 2.08779 A46 2.09718 -0.00020 0.00054 -0.00090 -0.00035 2.09683 A47 2.08107 -0.00019 0.00146 -0.00349 -0.00206 2.07901 A48 2.10489 0.00039 -0.00200 0.00429 0.00226 2.10716 A49 1.84447 -0.00224 0.00237 -0.02399 -0.02162 1.82285 A50 1.88319 -0.00091 -0.00108 -0.00604 -0.00713 1.87606 D1 1.58843 -0.00256 -0.00576 0.02737 0.02165 1.61008 D2 -1.52362 -0.00202 -0.00551 0.04392 0.03841 -1.48521 D3 -2.52351 0.00257 -0.00499 0.03849 0.03350 -2.49001 D4 0.64762 0.00310 -0.00474 0.05504 0.05026 0.69788 D5 -0.50209 0.00009 -0.00506 0.03527 0.03023 -0.47186 D6 2.66904 0.00062 -0.00481 0.05182 0.04699 2.71603 D7 -1.49461 0.00213 -0.01413 0.25945 0.24519 -1.24942 D8 0.58566 0.00021 -0.01372 0.23683 0.22315 0.80881 D9 2.67862 0.00146 -0.01480 0.23818 0.22343 2.90205 D10 2.56592 0.00477 -0.00946 0.26089 0.25130 2.81722 D11 -1.63700 0.00285 -0.00905 0.23826 0.22926 -1.40773 D12 0.45596 0.00410 -0.01013 0.23961 0.22954 0.68550 D13 0.59027 0.00199 -0.01422 0.25605 0.24172 0.83199 D14 2.67053 0.00007 -0.01382 0.23342 0.21969 2.89022 D15 -1.51969 0.00132 -0.01489 0.23478 0.21997 -1.29972 D16 -1.00073 0.00151 -0.00440 0.03747 0.03306 -0.96767 D17 1.20122 -0.00080 -0.00766 0.03265 0.02504 1.22626 D18 -3.05873 0.00134 -0.00417 0.03618 0.03197 -3.02676 D19 -3.10495 0.00040 -0.00010 0.01127 0.01119 -3.09376 D20 0.04801 0.00019 -0.00154 0.01081 0.00930 0.05731 D21 0.00814 -0.00016 -0.00035 -0.00484 -0.00520 0.00294 D22 -3.12209 -0.00037 -0.00178 -0.00530 -0.00709 -3.12918 D23 3.10389 -0.00025 0.00001 -0.00780 -0.00780 3.09609 D24 -0.03842 -0.00040 0.00097 -0.01415 -0.01318 -0.05159 D25 -0.00841 0.00032 0.00026 0.00873 0.00901 0.00060 D26 3.13247 0.00017 0.00122 0.00239 0.00364 3.13610 D27 -0.00246 -0.00006 0.00020 -0.00115 -0.00096 -0.00342 D28 -3.13471 -0.00005 -0.00089 0.00176 0.00087 -3.13385 D29 3.12774 0.00015 0.00163 -0.00072 0.00092 3.12866 D30 -0.00452 0.00015 0.00054 0.00219 0.00275 -0.00177 D31 -0.00308 0.00014 0.00005 0.00337 0.00341 0.00033 D32 -3.13676 0.00006 -0.00083 0.00340 0.00257 -3.13418 D33 3.12913 0.00013 0.00113 0.00044 0.00157 3.13070 D34 -0.00454 0.00005 0.00026 0.00047 0.00073 -0.00381 D35 0.00280 0.00002 -0.00013 0.00051 0.00038 0.00319 D36 -3.13447 -0.00004 -0.00095 0.00109 0.00015 -3.13432 D37 3.13649 0.00010 0.00075 0.00047 0.00122 3.13771 D38 -0.00078 0.00004 -0.00007 0.00105 0.00099 0.00020 D39 0.00303 -0.00026 -0.00002 -0.00668 -0.00670 -0.00367 D40 -3.13787 -0.00011 -0.00095 -0.00054 -0.00147 -3.13934 D41 3.14033 -0.00020 0.00079 -0.00726 -0.00647 3.13386 D42 -0.00058 -0.00005 -0.00013 -0.00111 -0.00123 -0.00181 D43 1.57013 -0.00363 -0.00661 0.00178 -0.00473 1.56540 D44 -1.55254 -0.00306 -0.00720 0.02186 0.01475 -1.53779 D45 -0.51401 0.00001 -0.00655 0.02434 0.01775 -0.49626 D46 2.64651 0.00059 -0.00713 0.04442 0.03723 2.68374 D47 -2.62124 0.00300 -0.00121 0.02529 0.02404 -2.59720 D48 0.53928 0.00357 -0.00180 0.04537 0.04352 0.58280 D49 -0.14254 -0.00283 -0.00669 0.00422 -0.00227 -0.14481 D50 -2.27400 0.00147 -0.00777 0.00966 0.00160 -2.27240 D51 1.92773 0.00071 -0.00535 0.00812 0.00287 1.93060 D52 -3.11299 0.00050 -0.00159 0.01879 0.01717 -3.09582 D53 0.04723 0.00031 -0.00258 0.01746 0.01486 0.06210 D54 0.00986 -0.00007 -0.00100 -0.00110 -0.00211 0.00776 D55 -3.11310 -0.00026 -0.00199 -0.00243 -0.00441 -3.11751 D56 3.11471 -0.00047 0.00166 -0.01800 -0.01638 3.09834 D57 -0.03668 -0.00087 0.00231 -0.02935 -0.02707 -0.06375 D58 -0.00819 0.00011 0.00108 0.00189 0.00298 -0.00521 D59 3.12361 -0.00028 0.00173 -0.00946 -0.00771 3.11589 D60 -0.00496 0.00002 0.00024 0.00078 0.00101 -0.00395 D61 -3.13329 -0.00006 -0.00025 -0.00009 -0.00034 -3.13364 D62 3.11799 0.00021 0.00123 0.00207 0.00329 3.12129 D63 -0.01034 0.00013 0.00074 0.00120 0.00194 -0.00840 D64 -0.00167 -0.00002 0.00045 -0.00122 -0.00077 -0.00244 D65 -3.13039 -0.00004 -0.00027 -0.00040 -0.00067 -3.13106 D66 3.12662 0.00007 0.00094 -0.00035 0.00059 3.12720 D67 -0.00211 0.00004 0.00023 0.00047 0.00069 -0.00141 D68 0.00332 0.00006 -0.00037 0.00203 0.00167 0.00499 D69 -3.13036 0.00009 -0.00082 0.00373 0.00291 -3.12745 D70 3.13204 0.00009 0.00035 0.00121 0.00156 3.13360 D71 -0.00164 0.00012 -0.00010 0.00291 0.00281 0.00117 D72 0.00165 -0.00011 -0.00041 -0.00238 -0.00279 -0.00114 D73 -3.13000 0.00029 -0.00106 0.00917 0.00810 -3.12191 D74 3.13537 -0.00015 0.00004 -0.00408 -0.00404 3.13133 D75 0.00371 0.00026 -0.00062 0.00747 0.00685 0.01056 Item Value Threshold Converged? Maximum Force 0.009831 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.975826 0.001800 NO RMS Displacement 0.277689 0.001200 NO Predicted change in Energy=-5.019054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327851 0.015303 -0.166537 2 6 0 -0.018205 -0.022801 1.309555 3 6 0 1.292872 0.212606 1.740294 4 6 0 1.622962 0.128457 3.092279 5 6 0 0.643537 -0.188804 4.033422 6 6 0 -0.666036 -0.421247 3.613015 7 6 0 -0.993608 -0.340821 2.260145 8 1 0 -2.025464 -0.525926 1.966507 9 1 0 -1.437627 -0.662495 4.339957 10 1 0 0.896512 -0.248337 5.088771 11 1 0 2.644509 0.321438 3.410317 12 1 0 2.057219 0.472149 1.011087 13 6 0 -0.212094 -1.403751 -0.807961 14 6 0 1.235576 -1.824448 -0.891385 15 6 0 1.830986 -2.517712 0.168781 16 6 0 3.182061 -2.860166 0.118723 17 6 0 3.949318 -2.516388 -0.994725 18 6 0 3.356510 -1.831862 -2.056601 19 6 0 2.006609 -1.485880 -2.007237 20 1 0 1.535643 -0.969594 -2.837697 21 1 0 3.946151 -1.572742 -2.932959 22 1 0 5.000234 -2.791021 -1.039942 23 1 0 3.632348 -3.405354 0.944945 24 1 0 1.230773 -2.803984 1.030383 25 1 0 -0.737465 -2.121242 -0.156877 26 8 0 -0.807334 -1.394207 -2.097836 27 1 0 -1.243466 -0.520757 -2.158787 28 8 0 -1.604601 0.592913 -0.471370 29 1 0 -2.277353 0.097941 0.030628 30 1 0 0.394651 0.677249 -0.655053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508701 0.000000 3 C 2.510314 1.399956 0.000000 4 C 3.799785 2.427842 1.394240 0.000000 5 C 4.315659 2.808009 2.416858 1.394875 0.000000 6 C 3.819681 2.425773 2.783195 2.410985 1.394903 7 C 2.541425 1.398631 2.409257 2.785518 2.418236 8 H 2.779334 2.171131 3.407045 3.873834 3.392544 9 H 4.690363 3.406950 3.870359 3.398457 2.156291 10 H 5.402485 3.894875 3.403215 2.157704 1.086878 11 H 4.660744 3.409069 2.151220 1.087174 2.156964 12 H 2.698901 2.154401 1.087810 2.153617 3.401450 13 C 1.561582 2.535446 3.372111 4.574600 5.064305 14 C 2.520792 3.108382 3.328454 4.453480 5.222984 15 C 3.345024 3.308392 3.195912 3.948712 4.665758 16 C 4.546337 4.439643 3.954801 4.494963 5.376350 17 C 5.038802 5.221966 4.688757 5.395437 6.451983 18 C 4.534190 5.098276 4.780676 5.775726 6.866458 19 C 3.330380 4.152298 4.175915 5.362680 6.326921 20 H 3.402606 4.528858 4.734399 6.031415 6.972644 21 H 5.333110 6.009772 5.662742 6.677932 7.832816 22 H 6.084963 6.194184 5.522320 6.083138 7.175748 23 H 5.349716 4.990105 4.381251 4.597444 5.368228 24 H 3.436612 3.061513 3.099619 3.606166 4.025202 25 H 2.175477 2.659175 3.628825 4.603236 4.816647 26 O 2.438552 3.756832 4.660896 5.929767 6.414853 27 H 2.257160 3.711956 4.708892 6.017607 6.481854 28 O 1.434102 2.463219 3.664893 4.830371 5.094935 29 H 1.961189 2.598842 3.960128 4.958538 4.963485 30 H 1.094911 2.126077 2.600074 3.981510 4.774285 6 7 8 9 10 6 C 0.000000 7 C 1.394285 0.000000 8 H 2.137754 1.088675 0.000000 9 H 1.087198 2.150872 2.448973 0.000000 10 H 2.156226 3.403268 4.285269 2.486051 0.000000 11 H 3.398878 3.872645 4.960974 4.300720 2.489447 12 H 3.870956 3.395381 4.310137 4.958099 4.300448 13 C 4.551528 3.339739 3.428784 5.343450 6.110273 14 C 5.086720 4.135523 4.526377 5.988580 6.193655 15 C 4.742682 4.134125 4.698004 5.614657 5.498146 16 C 5.741624 5.326256 5.998442 6.632503 6.061911 17 C 6.849991 6.305536 6.959084 7.804802 7.174441 18 C 7.093325 6.307220 6.845182 8.078808 7.721107 19 C 6.313771 5.340694 5.741931 7.268260 7.288153 20 H 6.838111 5.725422 5.996558 7.775176 7.984836 21 H 8.089992 7.272357 7.794920 9.094445 8.683462 22 H 7.705352 7.267750 7.970560 8.655633 7.801725 23 H 5.873635 5.702682 6.430049 6.689845 5.884119 24 H 3.993157 3.539400 4.082763 4.760211 4.807658 25 H 4.136082 3.012889 2.951734 4.779089 5.804695 26 O 5.794862 4.487350 4.330893 6.509827 7.474184 27 H 5.801468 4.429646 4.198762 6.503189 7.561801 28 O 4.311801 2.950651 2.715174 4.975219 6.154546 29 H 3.962247 2.609839 2.049460 4.455752 5.981484 30 H 4.533008 3.385574 3.765258 5.486556 5.839529 11 12 13 14 15 11 H 0.000000 12 H 2.474657 0.000000 13 C 5.378692 3.460883 0.000000 14 C 5.009447 3.093356 1.509865 0.000000 15 C 4.385219 3.114471 2.523710 1.399672 0.000000 16 C 4.609355 3.628485 3.807910 2.425249 1.394699 17 C 5.400016 4.066285 4.311634 2.802473 2.416832 18 C 5.918686 4.050597 3.804907 2.419947 2.783871 19 C 5.746583 3.598155 2.523420 1.397944 2.414659 20 H 6.475649 4.142922 2.713467 2.146846 3.394526 21 H 6.746802 4.827540 4.672812 3.402733 3.871393 22 H 5.919598 4.849365 5.398768 3.889599 3.402916 23 H 4.576337 4.185742 4.675342 3.408209 2.152961 24 H 4.175044 3.378821 2.724339 2.157013 1.088378 25 H 5.489017 3.987490 1.102142 2.126142 2.619196 26 O 6.722976 4.621076 1.420626 2.411247 3.655209 27 H 6.844017 4.682786 1.915239 3.074341 4.342542 28 O 5.761609 3.952365 2.457446 3.753219 4.678573 29 H 5.974695 4.459804 2.687677 4.109302 4.872287 30 H 4.660011 2.362672 2.173036 2.649811 3.598547 16 17 18 19 20 16 C 0.000000 17 C 1.395218 0.000000 18 C 2.412442 1.395557 0.000000 19 C 2.791068 2.421002 1.394408 0.000000 20 H 3.876258 3.408071 2.160828 1.085368 0.000000 21 H 3.399126 2.155743 1.087576 2.150890 2.486647 22 H 2.157090 1.087148 2.157640 3.406001 4.307309 23 H 1.087488 2.157093 3.400183 3.878503 4.963616 24 H 2.154485 3.402097 3.872112 3.400950 4.291850 25 H 3.998081 4.777454 4.522535 3.370083 3.698663 26 O 4.793479 5.010178 4.186985 2.816893 2.493438 27 H 5.499562 5.683538 4.784268 3.393732 2.895828 28 O 5.931619 6.386523 5.745008 4.440845 4.231083 29 H 6.209941 6.830630 6.310395 5.001371 4.889362 30 H 4.569649 4.790653 4.127056 3.017605 2.962750 21 22 23 24 25 21 H 0.000000 22 H 2.485721 0.000000 23 H 4.300590 2.487628 0.000000 24 H 4.959568 4.300610 2.477197 0.000000 25 H 5.472087 5.843766 4.685960 2.397851 0.000000 26 O 4.829589 6.066142 5.745781 3.990878 2.073832 27 H 5.351462 6.737188 6.459692 4.637434 2.612515 28 O 6.446730 7.442992 6.739267 4.672635 2.866612 29 H 7.092674 7.902879 6.930629 4.661290 2.707616 30 H 4.781680 5.778273 5.450718 3.957118 3.059644 26 27 28 29 30 26 O 0.000000 27 H 0.978183 0.000000 28 O 2.688805 2.053791 0.000000 29 H 2.986271 2.499049 0.974471 0.000000 30 H 2.795947 2.525839 2.009443 2.818752 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531641 1.437926 0.541067 2 6 0 -1.507584 0.302415 0.355786 3 6 0 -1.267136 -0.918470 0.997270 4 6 0 -2.119058 -2.004583 0.801072 5 6 0 -3.226955 -1.882520 -0.037583 6 6 0 -3.475780 -0.668400 -0.677702 7 6 0 -2.620502 0.415530 -0.483730 8 1 0 -2.845052 1.349116 -0.996769 9 1 0 -4.340579 -0.561704 -1.327884 10 1 0 -3.896637 -2.725435 -0.186991 11 1 0 -1.921632 -2.943278 1.312758 12 1 0 -0.411096 -1.014411 1.661592 13 6 0 0.556927 1.439644 -0.578555 14 6 0 1.511774 0.286571 -0.382637 15 6 0 1.249020 -0.955064 -0.972877 16 6 0 2.099758 -2.037499 -0.749799 17 6 0 3.224255 -1.886754 0.062245 18 6 0 3.492928 -0.647913 0.645911 19 6 0 2.642001 0.434769 0.426604 20 1 0 2.855543 1.405325 0.863003 21 1 0 4.375069 -0.520675 1.269177 22 1 0 3.893965 -2.726649 0.229451 23 1 0 1.889874 -2.995579 -1.219545 24 1 0 0.383167 -1.070918 -1.622062 25 1 0 0.054058 1.303138 -1.549743 26 8 0 1.254393 2.677184 -0.563856 27 1 0 0.753868 3.231815 0.067571 28 8 0 -1.157138 2.725741 0.624348 29 1 0 -1.702101 2.838918 -0.175527 30 1 0 -0.034539 1.313038 1.508602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7660925 0.4391127 0.3114418 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1055.2552481299 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000164 -0.001722 -0.000239 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.009374506 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1262659860 words. Actual scratch disk usage= 1247562004 words. GetIJB would need an additional 55815233 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049353967D+00 E2= -0.2897536369D+00 alpha-beta T2 = 0.5392386600D+00 E2= -0.1565914128D+01 beta-beta T2 = 0.1049353967D+00 E2= -0.2897536369D+00 ANorm= 0.1322539018D+01 E2 = -0.2145421401D+01 EUMP2 = -0.69015479590701D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=4.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.19D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-04 Max=4.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=2.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.25D-05 Max=6.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=4.12D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.54D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-06 Max=5.01D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.91D-07 Max=1.40D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-07 Max=3.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.09D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.91D-08 Max=4.00D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.65D-09 Max=9.76D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.67D-09 Max=4.18D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.47D-10 Max=1.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.17D-10 Max=8.08D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.24D-11 Max=1.84D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.54D-11 Max=8.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001659098 -0.004881435 0.002959254 2 6 0.001400992 0.001202769 -0.001703231 3 6 0.000580896 0.000986494 0.000004070 4 6 0.001115991 0.000741394 -0.000017975 5 6 0.000235843 -0.000285311 0.001007539 6 6 -0.001131264 -0.000267516 0.001142576 7 6 -0.000667013 -0.001287775 -0.000527760 8 1 -0.000325408 -0.000236154 -0.000364294 9 1 -0.000070789 -0.000033471 0.000217727 10 1 0.000067365 -0.000061325 0.000212670 11 1 0.000202097 -0.000119503 0.000107929 12 1 0.000138458 -0.000237658 -0.000189360 13 6 0.003364751 0.003516645 0.002602447 14 6 -0.001703235 -0.000994447 0.001555078 15 6 -0.000595641 -0.000700470 0.000418528 16 6 0.000007693 -0.000912402 0.000921471 17 6 0.001080363 -0.000133700 0.000125429 18 6 0.000658962 0.000549123 -0.001675231 19 6 -0.000113407 0.001575005 0.000321048 20 1 -0.000496121 -0.000202571 -0.000801009 21 1 0.000207130 0.000037018 -0.000081223 22 1 0.000252166 0.000040912 0.000000665 23 1 0.000106618 -0.000033661 0.000146769 24 1 -0.000121164 0.000082175 0.000243058 25 1 -0.003537949 0.000781022 -0.000214082 26 8 0.002177554 0.004861941 -0.000545334 27 1 -0.004552752 -0.002601717 -0.000180336 28 8 0.000813076 -0.000658960 -0.000892104 29 1 -0.000291043 -0.000347232 -0.001552595 30 1 -0.000463270 -0.000379190 -0.003241725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881435 RMS 0.001430809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006737007 RMS 0.001086076 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.21D-03 DEPred=-5.02D-03 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 1.4270D+00 2.1363D+00 Trust test= 6.39D-01 RLast= 7.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00552 0.00558 0.01548 0.01799 Eigenvalues --- 0.01899 0.01912 0.02787 0.02817 0.02826 Eigenvalues --- 0.02831 0.02836 0.02843 0.02850 0.02851 Eigenvalues --- 0.02859 0.02862 0.02866 0.02867 0.02867 Eigenvalues --- 0.02867 0.02869 0.02871 0.04603 0.05106 Eigenvalues --- 0.05390 0.05596 0.07797 0.08167 0.15775 Eigenvalues --- 0.15972 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16547 0.17713 0.18608 0.20322 0.21972 Eigenvalues --- 0.21993 0.22000 0.22000 0.23299 0.23483 Eigenvalues --- 0.23663 0.24978 0.25131 0.30072 0.30720 Eigenvalues --- 0.31494 0.31771 0.32843 0.33217 0.33245 Eigenvalues --- 0.33250 0.33270 0.33295 0.33313 0.33329 Eigenvalues --- 0.33423 0.33455 0.36063 0.44029 0.44564 Eigenvalues --- 0.50312 0.50450 0.50485 0.50586 0.52480 Eigenvalues --- 0.56110 0.56146 0.56500 0.56715 0.56798 Eigenvalues --- 0.56934 0.56970 0.59238 0.60239 RFO step: Lambda=-2.66659032D-03 EMin= 4.11059612D-03 Quartic linear search produced a step of 0.03564. Iteration 1 RMS(Cart)= 0.14248407 RMS(Int)= 0.00344962 Iteration 2 RMS(Cart)= 0.00623775 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00001558 RMS(Int)= 0.00002582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85103 0.00020 -0.00069 -0.00469 -0.00538 2.84565 R2 2.95096 -0.00674 -0.00012 -0.01899 -0.01910 2.93186 R3 2.71006 -0.00035 0.00003 0.00068 0.00072 2.71078 R4 2.06908 0.00091 0.00030 0.00461 0.00491 2.07399 R5 2.64553 0.00132 -0.00038 0.00126 0.00088 2.64641 R6 2.64303 0.00142 -0.00036 0.00160 0.00124 2.64427 R7 2.63473 0.00110 -0.00038 0.00094 0.00056 2.63529 R8 2.05566 0.00017 0.00013 0.00138 0.00151 2.05717 R9 2.63593 0.00155 -0.00034 0.00208 0.00173 2.63767 R10 2.05446 0.00020 0.00013 0.00132 0.00145 2.05591 R11 2.63598 0.00139 -0.00033 0.00185 0.00151 2.63749 R12 2.05390 0.00023 0.00013 0.00140 0.00152 2.05543 R13 2.63482 0.00159 -0.00035 0.00197 0.00161 2.63643 R14 2.05451 0.00020 0.00013 0.00137 0.00150 2.05601 R15 2.05730 0.00045 0.00015 0.00233 0.00247 2.05977 R16 2.85323 -0.00056 -0.00019 -0.00366 -0.00385 2.84938 R17 2.08275 0.00105 0.00018 0.00444 0.00462 2.08737 R18 2.68459 0.00167 -0.00018 0.00333 0.00315 2.68775 R19 2.64500 0.00095 -0.00038 0.00057 0.00019 2.64519 R20 2.64173 0.00134 -0.00027 0.00194 0.00167 2.64340 R21 2.63560 0.00109 -0.00036 0.00105 0.00069 2.63629 R22 2.05674 0.00024 0.00014 0.00165 0.00178 2.05852 R23 2.63658 0.00167 -0.00035 0.00221 0.00185 2.63843 R24 2.05505 0.00017 0.00013 0.00125 0.00137 2.05643 R25 2.63722 0.00159 -0.00036 0.00210 0.00173 2.63895 R26 2.05441 0.00023 0.00011 0.00135 0.00147 2.05588 R27 2.63505 0.00128 -0.00039 0.00120 0.00081 2.63586 R28 2.05522 0.00019 0.00014 0.00140 0.00154 2.05676 R29 2.05105 0.00073 0.00013 0.00303 0.00317 2.05421 R30 1.84850 -0.00028 0.00001 -0.00007 -0.00007 1.84843 R31 1.84148 -0.00042 -0.00011 -0.00050 -0.00061 1.84087 A1 1.94304 0.00146 -0.00051 0.00476 0.00427 1.94731 A2 1.98325 0.00249 -0.00037 0.00962 0.00927 1.99252 A3 1.89269 0.00035 0.00021 0.01589 0.01614 1.90883 A4 1.92271 -0.00364 0.00084 -0.00706 -0.00630 1.91641 A5 1.89358 -0.00046 -0.00011 -0.01155 -0.01177 1.88181 A6 1.82258 -0.00034 -0.00003 -0.01333 -0.01353 1.80905 A7 2.08173 0.00110 -0.00008 0.00325 0.00313 2.08487 A8 2.12654 -0.00107 -0.00012 -0.00518 -0.00533 2.12121 A9 2.07401 -0.00004 0.00019 0.00141 0.00157 2.07558 A10 2.10590 0.00004 -0.00014 -0.00123 -0.00137 2.10453 A11 2.08507 -0.00008 0.00003 -0.00003 -0.00001 2.08507 A12 2.09217 0.00004 0.00011 0.00130 0.00141 2.09358 A13 2.09642 0.00002 0.00003 0.00020 0.00022 2.09665 A14 2.08911 0.00006 -0.00004 0.00011 0.00007 2.08918 A15 2.09760 -0.00008 0.00001 -0.00026 -0.00025 2.09734 A16 2.08720 0.00013 0.00007 0.00115 0.00122 2.08842 A17 2.09922 -0.00007 -0.00004 -0.00063 -0.00067 2.09855 A18 2.09674 -0.00006 -0.00003 -0.00051 -0.00054 2.09620 A19 2.09832 -0.00029 -0.00005 -0.00157 -0.00162 2.09669 A20 2.09642 0.00003 0.00003 0.00019 0.00022 2.09664 A21 2.08845 0.00026 0.00002 0.00139 0.00141 2.08986 A22 2.10452 0.00015 -0.00008 0.00005 -0.00003 2.10449 A23 2.11337 -0.00031 -0.00012 -0.00277 -0.00289 2.11048 A24 2.06528 0.00016 0.00020 0.00273 0.00293 2.06821 A25 1.92514 -0.00087 -0.00092 -0.00983 -0.01076 1.91438 A26 1.88977 0.00075 -0.00016 0.00051 0.00037 1.89014 A27 1.91323 -0.00153 0.00100 0.00463 0.00566 1.91889 A28 1.88420 0.00072 -0.00012 0.01241 0.01231 1.89651 A29 1.93205 0.00205 0.00056 0.01141 0.01200 1.94404 A30 1.91879 -0.00112 -0.00040 -0.01949 -0.01991 1.89889 A31 2.09905 0.00069 -0.00014 0.00149 0.00131 2.10036 A32 2.10070 -0.00099 0.00006 -0.00360 -0.00357 2.09713 A33 2.08280 0.00029 0.00006 0.00168 0.00172 2.08453 A34 2.10194 -0.00018 -0.00006 -0.00157 -0.00163 2.10031 A35 2.08898 0.00006 -0.00002 0.00025 0.00022 2.08920 A36 2.09215 0.00012 0.00008 0.00139 0.00146 2.09361 A37 2.09539 0.00003 0.00001 0.00018 0.00019 2.09558 A38 2.09086 0.00001 0.00000 0.00004 0.00003 2.09089 A39 2.09687 -0.00004 0.00000 -0.00016 -0.00017 2.09670 A40 2.08805 0.00017 0.00006 0.00146 0.00152 2.08956 A41 2.09733 -0.00005 -0.00002 -0.00045 -0.00046 2.09687 A42 2.09773 -0.00012 -0.00004 -0.00102 -0.00106 2.09668 A43 2.10133 -0.00045 -0.00005 -0.00213 -0.00217 2.09915 A44 2.09404 0.00010 0.00000 0.00018 0.00017 2.09421 A45 2.08779 0.00035 0.00006 0.00195 0.00200 2.08979 A46 2.09683 0.00015 -0.00001 0.00038 0.00037 2.09720 A47 2.07901 -0.00012 -0.00007 -0.00119 -0.00129 2.07773 A48 2.10716 -0.00003 0.00008 0.00064 0.00070 2.10786 A49 1.82285 0.00405 -0.00077 0.02123 0.02046 1.84331 A50 1.87606 0.00111 -0.00025 0.00574 0.00549 1.88155 D1 1.61008 0.00141 0.00077 0.07986 0.08064 1.69072 D2 -1.48521 0.00159 0.00137 0.09316 0.09452 -1.39069 D3 -2.49001 -0.00036 0.00119 0.08177 0.08297 -2.40704 D4 0.69788 -0.00017 0.00179 0.09507 0.09686 0.79474 D5 -0.47186 0.00088 0.00108 0.08112 0.08221 -0.38965 D6 2.71603 0.00107 0.00167 0.09442 0.09610 2.81213 D7 -1.24942 0.00045 0.00874 0.09266 0.10139 -1.14803 D8 0.80881 0.00127 0.00795 0.10236 0.11033 0.91914 D9 2.90205 -0.00053 0.00796 0.08175 0.08972 2.99177 D10 2.81722 -0.00112 0.00896 0.08185 0.09083 2.90805 D11 -1.40773 -0.00030 0.00817 0.09155 0.09977 -1.30796 D12 0.68550 -0.00210 0.00818 0.07094 0.07916 0.76467 D13 0.83199 0.00146 0.00861 0.10775 0.11630 0.94830 D14 2.89022 0.00228 0.00783 0.11745 0.12525 3.01547 D15 -1.29972 0.00048 0.00784 0.09684 0.10464 -1.19509 D16 -0.96767 -0.00065 0.00118 -0.03119 -0.03003 -0.99771 D17 1.22626 0.00028 0.00089 -0.02313 -0.02229 1.20397 D18 -3.02676 -0.00215 0.00114 -0.04703 -0.04582 -3.07258 D19 -3.09376 0.00008 0.00040 0.00651 0.00695 -3.08681 D20 0.05731 -0.00002 0.00033 0.00221 0.00258 0.05989 D21 0.00294 -0.00012 -0.00019 -0.00657 -0.00676 -0.00382 D22 -3.12918 -0.00023 -0.00025 -0.01086 -0.01113 -3.14031 D23 3.09609 -0.00007 -0.00028 -0.00647 -0.00671 3.08938 D24 -0.05159 0.00002 -0.00047 -0.00522 -0.00567 -0.05726 D25 0.00060 0.00009 0.00032 0.00673 0.00706 0.00766 D26 3.13610 0.00017 0.00013 0.00797 0.00810 -3.13898 D27 -0.00342 0.00011 -0.00003 0.00352 0.00349 0.00007 D28 -3.13385 -0.00008 0.00003 -0.00223 -0.00220 -3.13605 D29 3.12866 0.00022 0.00003 0.00783 0.00788 3.13653 D30 -0.00177 0.00003 0.00010 0.00208 0.00218 0.00041 D31 0.00033 -0.00006 0.00012 -0.00053 -0.00041 -0.00008 D32 -3.13418 -0.00010 0.00009 -0.00276 -0.00267 -3.13685 D33 3.13070 0.00013 0.00006 0.00526 0.00531 3.13602 D34 -0.00381 0.00009 0.00003 0.00302 0.00305 -0.00076 D35 0.00319 0.00003 0.00001 0.00069 0.00070 0.00389 D36 -3.13432 -0.00003 0.00001 -0.00194 -0.00193 -3.13625 D37 3.13771 0.00007 0.00004 0.00292 0.00296 3.14067 D38 0.00020 0.00001 0.00004 0.00029 0.00033 0.00053 D39 -0.00367 -0.00004 -0.00024 -0.00386 -0.00409 -0.00776 D40 -3.13934 -0.00012 -0.00005 -0.00505 -0.00509 3.13876 D41 3.13386 0.00002 -0.00023 -0.00124 -0.00147 3.13239 D42 -0.00181 -0.00006 -0.00004 -0.00243 -0.00247 -0.00428 D43 1.56540 0.00092 -0.00017 0.03150 0.03134 1.59674 D44 -1.53779 0.00110 0.00053 0.04476 0.04528 -1.49251 D45 -0.49626 0.00009 0.00063 0.02909 0.02977 -0.46649 D46 2.68374 0.00026 0.00133 0.04235 0.04371 2.72746 D47 -2.59720 -0.00022 0.00086 0.03835 0.03917 -2.55803 D48 0.58280 -0.00005 0.00155 0.05161 0.05311 0.63591 D49 -0.14481 -0.00286 -0.00008 -0.14450 -0.14455 -0.28937 D50 -2.27240 -0.00209 0.00006 -0.14275 -0.14278 -2.41517 D51 1.93060 -0.00356 0.00010 -0.15289 -0.15272 1.77788 D52 -3.09582 0.00021 0.00061 0.01152 0.01216 -3.08366 D53 0.06210 0.00009 0.00053 0.00684 0.00739 0.06949 D54 0.00776 0.00001 -0.00008 -0.00172 -0.00180 0.00596 D55 -3.11751 -0.00011 -0.00016 -0.00640 -0.00657 -3.12408 D56 3.09834 -0.00022 -0.00058 -0.01236 -0.01293 3.08541 D57 -0.06375 -0.00042 -0.00096 -0.02147 -0.02242 -0.08617 D58 -0.00521 -0.00006 0.00011 0.00079 0.00090 -0.00431 D59 3.11589 -0.00026 -0.00027 -0.00833 -0.00860 3.10730 D60 -0.00395 0.00009 0.00004 0.00338 0.00342 -0.00053 D61 -3.13364 -0.00008 -0.00001 -0.00230 -0.00232 -3.13595 D62 3.12129 0.00021 0.00012 0.00807 0.00819 3.12948 D63 -0.00840 0.00004 0.00007 0.00238 0.00246 -0.00594 D64 -0.00244 -0.00015 -0.00003 -0.00408 -0.00412 -0.00656 D65 -3.13106 -0.00011 -0.00002 -0.00364 -0.00366 -3.13472 D66 3.12720 0.00002 0.00002 0.00162 0.00164 3.12885 D67 -0.00141 0.00006 0.00002 0.00207 0.00209 0.00068 D68 0.00499 0.00010 0.00006 0.00317 0.00323 0.00821 D69 -3.12745 0.00009 0.00010 0.00276 0.00286 -3.12458 D70 3.13360 0.00007 0.00006 0.00273 0.00278 3.13638 D71 0.00117 0.00005 0.00010 0.00231 0.00242 0.00358 D72 -0.00114 0.00000 -0.00010 -0.00153 -0.00163 -0.00277 D73 -3.12191 0.00021 0.00029 0.00775 0.00805 -3.11385 D74 3.13133 0.00001 -0.00014 -0.00113 -0.00128 3.13005 D75 0.01056 0.00022 0.00024 0.00816 0.00841 0.01897 Item Value Threshold Converged? Maximum Force 0.006737 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.435855 0.001800 NO RMS Displacement 0.144568 0.001200 NO Predicted change in Energy=-1.592645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363049 0.031220 -0.199807 2 6 0 0.007665 -0.013445 1.259020 3 6 0 1.307360 0.331530 1.650128 4 6 0 1.695087 0.236015 2.986272 5 6 0 0.786863 -0.206340 3.949438 6 6 0 -0.510443 -0.552151 3.568132 7 6 0 -0.895155 -0.460286 2.230236 8 1 0 -1.913929 -0.739627 1.961661 9 1 0 -1.226098 -0.893140 4.313311 10 1 0 1.086054 -0.277317 4.992752 11 1 0 2.706855 0.512675 3.275060 12 1 0 2.016609 0.681374 0.902035 13 6 0 -0.257249 -1.369530 -0.858420 14 6 0 1.182544 -1.817149 -0.871644 15 6 0 1.697830 -2.572921 0.187911 16 6 0 3.046693 -2.928331 0.209349 17 6 0 3.891291 -2.531328 -0.829117 18 6 0 3.378266 -1.784518 -1.891764 19 6 0 2.030270 -1.426749 -1.913597 20 1 0 1.616721 -0.867638 -2.749083 21 1 0 4.029300 -1.486295 -2.711406 22 1 0 4.941981 -2.813253 -0.816834 23 1 0 3.436860 -3.520545 1.034735 24 1 0 1.038076 -2.893236 0.993355 25 1 0 -0.843613 -2.082902 -0.252289 26 8 0 -0.800182 -1.330069 -2.172416 27 1 0 -1.333134 -0.510847 -2.212568 28 8 0 -1.656577 0.594098 -0.459976 29 1 0 -2.313035 0.075143 0.038737 30 1 0 0.323502 0.704075 -0.729369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505854 0.000000 3 C 2.510520 1.400422 0.000000 4 C 3.798548 2.427556 1.394538 0.000000 5 C 4.312188 2.807617 2.418067 1.395793 0.000000 6 C 3.815679 2.427064 2.786402 2.413324 1.395702 7 C 2.535709 1.399289 2.411341 2.786715 2.418539 8 H 2.769724 2.171075 3.408978 3.876429 3.395576 9 H 4.686952 3.409505 3.874373 3.401374 2.157802 10 H 5.399793 3.895293 3.404821 2.158795 1.087684 11 H 4.661631 3.409816 2.152162 1.087940 2.158272 12 H 2.701764 2.155474 1.088609 2.155404 3.403965 13 C 1.551472 2.528378 3.410927 4.601201 5.055560 14 C 2.501338 3.028765 3.315379 4.400194 5.098442 15 C 3.343516 3.248823 3.275116 3.964967 4.536481 16 C 4.533508 4.339823 3.965832 4.421677 5.148236 17 C 5.006205 5.077657 4.584683 5.199875 6.154481 18 C 4.489661 4.942174 4.616417 5.541740 6.582223 19 C 3.284924 4.019186 4.039095 5.185157 6.116424 20 H 3.350558 4.402680 4.570204 5.841103 6.782047 21 H 5.282397 5.840130 5.453112 6.393625 7.517881 22 H 6.051040 6.041156 5.402410 5.856959 6.839470 23 H 5.345880 4.910136 4.444318 4.577555 5.148003 24 H 3.455319 3.070101 3.301966 3.767704 4.002617 25 H 2.168688 2.700255 3.751714 4.723415 4.882054 26 O 2.436263 3.763092 4.670598 5.940627 6.423284 27 H 2.299154 3.754607 4.754180 6.062661 6.523606 28 O 1.434480 2.468553 3.647794 4.820633 5.104315 29 H 1.965013 2.623468 3.971092 4.977839 4.998218 30 H 1.097508 2.137353 2.601687 3.988273 4.789029 6 7 8 9 10 6 C 0.000000 7 C 1.395138 0.000000 8 H 2.141418 1.089984 0.000000 9 H 1.087991 2.153157 2.454982 0.000000 10 H 2.157285 3.404433 4.289655 2.487352 0.000000 11 H 3.401581 3.874633 4.964365 4.303765 2.490292 12 H 3.875003 3.397922 4.311749 4.962967 4.303370 13 C 4.508501 3.282292 3.330799 5.283220 6.101935 14 C 4.917117 3.972350 4.333222 5.791296 6.063954 15 C 4.515072 3.918914 4.421760 5.328222 5.360091 16 C 5.438830 5.070838 5.698139 6.264283 5.809727 17 C 6.529028 6.046397 6.685747 7.437465 6.844274 18 C 6.815515 6.083304 6.629329 7.778025 7.410968 19 C 6.104875 5.163672 5.571935 7.047202 7.064730 20 H 6.673197 5.591875 5.888376 7.613125 7.782422 21 H 7.804774 7.051437 7.597173 8.793047 8.335369 22 H 7.353192 6.992370 7.682672 8.249267 7.419598 23 H 5.550735 5.436980 6.101118 6.276583 5.631227 24 H 3.808945 3.344622 3.780209 4.488760 4.779174 25 H 4.129142 2.966221 2.802059 4.733553 5.873177 26 O 5.800258 4.488751 4.321995 6.514366 7.483703 27 H 5.839094 4.464626 4.220645 6.537943 7.604186 28 O 4.342023 2.988098 2.776576 5.018113 6.165520 29 H 4.012414 2.664533 2.126211 4.515638 6.018330 30 H 4.554348 3.405895 3.785765 5.511894 5.855535 11 12 13 14 15 11 H 0.000000 12 H 2.477124 0.000000 13 C 5.423492 3.532115 0.000000 14 C 4.994673 3.175567 1.507827 0.000000 15 C 4.479902 3.346944 2.522954 1.399775 0.000000 16 C 4.621103 3.817180 3.806051 2.424526 1.395065 17 C 5.245294 4.102777 4.308250 2.801637 2.418129 18 C 5.694203 3.967372 3.802234 2.421343 2.787560 19 C 5.580438 3.517407 2.519805 1.398828 2.416726 20 H 6.275663 3.986227 2.708923 2.148222 3.397131 21 H 6.448450 4.669761 4.671370 3.405614 3.875893 22 H 5.727230 4.870804 5.396115 3.889549 3.404671 23 H 4.671062 4.437437 4.675184 3.408487 2.153910 24 H 4.426197 3.707250 2.725549 2.158022 1.089320 25 H 5.637821 4.141806 1.104589 2.135307 2.625419 26 O 6.735726 4.629521 1.422293 2.420838 3.654571 27 H 6.890803 4.726830 1.930954 3.135783 4.381917 28 O 5.744272 3.918544 2.443913 3.747558 4.658521 29 H 5.988699 4.456300 2.668001 4.077822 4.808486 30 H 4.663953 2.351299 2.157258 2.667352 3.669998 16 17 18 19 20 16 C 0.000000 17 C 1.396198 0.000000 18 C 2.415145 1.396473 0.000000 19 C 2.791911 2.420659 1.394836 0.000000 20 H 3.878608 3.409956 2.163031 1.087044 0.000000 21 H 3.402322 2.157348 1.088391 2.153176 2.490923 22 H 2.158335 1.087926 2.158466 3.406369 4.310030 23 H 1.088214 2.158473 3.403178 3.880096 4.966700 24 H 2.156488 3.404882 3.876810 3.403734 4.294615 25 H 4.007785 4.790943 4.538851 3.383738 3.709998 26 O 4.798510 5.025674 4.212448 2.843904 2.527411 27 H 5.558129 5.769826 4.891057 3.498677 3.019402 28 O 5.914072 6.378353 5.749562 4.448559 4.253370 29 H 6.146271 6.785317 6.290952 4.993154 4.909557 30 H 4.635875 4.817354 4.108021 2.975880 2.867392 21 22 23 24 25 21 H 0.000000 22 H 2.486606 0.000000 23 H 4.303804 2.488766 0.000000 24 H 4.965094 4.303911 2.479797 0.000000 25 H 5.490763 5.858773 4.695284 2.397712 0.000000 26 O 4.861976 6.083574 5.747742 3.980552 2.062894 27 H 5.473211 6.828339 6.508157 4.645036 2.560017 28 O 6.459580 7.434941 6.716215 4.640563 2.805419 29 H 7.087072 7.855577 6.854362 4.577392 2.626986 30 H 4.739106 5.805996 5.536468 4.052042 3.058922 26 27 28 29 30 26 O 0.000000 27 H 0.978148 0.000000 28 O 2.714457 2.096925 0.000000 29 H 3.025317 2.524275 0.974148 0.000000 30 H 2.735469 2.533842 2.001345 2.817245 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517845 1.496566 0.531843 2 6 0 -1.458759 0.332920 0.363897 3 6 0 -1.254800 -0.831497 1.114706 4 6 0 -2.072014 -1.946441 0.930867 5 6 0 -3.104809 -1.911045 -0.007386 6 6 0 -3.314937 -0.754483 -0.759846 7 6 0 -2.493474 0.358375 -0.577765 8 1 0 -2.679663 1.246599 -1.181468 9 1 0 -4.120868 -0.716770 -1.489763 10 1 0 -3.746053 -2.778097 -0.149104 11 1 0 -1.904067 -2.841829 1.525584 12 1 0 -0.453123 -0.860598 1.850597 13 6 0 0.582906 1.502518 -0.561490 14 6 0 1.474055 0.298135 -0.391622 15 6 0 1.187543 -0.894299 -1.066441 16 6 0 1.971606 -2.028868 -0.856191 17 6 0 3.049170 -1.980061 0.030288 18 6 0 3.342628 -0.789483 0.698528 19 6 0 2.558404 0.345160 0.490815 20 1 0 2.794786 1.283047 0.986955 21 1 0 4.191198 -0.742160 1.378443 22 1 0 3.665299 -2.862305 0.190325 23 1 0 1.744193 -2.949814 -1.389439 24 1 0 0.354188 -0.931217 -1.766994 25 1 0 0.091329 1.442035 -1.548815 26 8 0 1.327579 2.712384 -0.493622 27 1 0 0.784025 3.326532 0.039432 28 8 0 -1.166937 2.775066 0.574901 29 1 0 -1.683141 2.874820 -0.245189 30 1 0 -0.021286 1.425171 1.507986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7325656 0.4649957 0.3243571 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.6113234039 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000601 0.002611 0.005435 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.010694534 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1267984548 words. Actual scratch disk usage= 1252948132 words. GetIJB would need an additional 55823793 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050176617D+00 E2= -0.2898369858D+00 alpha-beta T2 = 0.5396642996D+00 E2= -0.1566319099D+01 beta-beta T2 = 0.1050176617D+00 E2= -0.2898369858D+00 ANorm= 0.1322762119D+01 E2 = -0.2145993071D+01 EUMP2 = -0.69015668760524D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=4.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.20D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.50D-04 Max=5.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.30D-05 Max=7.29D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-05 Max=4.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.64D-06 Max=1.65D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.39D-06 Max=5.58D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.28D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-07 Max=4.16D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.82D-08 Max=1.50D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.99D-08 Max=3.78D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.06D-09 Max=8.96D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=4.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.42D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.16D-10 Max=6.51D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.80D-11 Max=1.47D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.92D-11 Max=3.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322813 -0.001866719 -0.001896217 2 6 0.001460232 0.000973673 -0.001059956 3 6 -0.000207656 0.000776098 0.000207610 4 6 0.001060190 0.000640478 0.000081813 5 6 0.000333468 -0.000247513 0.000908961 6 6 -0.000872551 -0.000241323 0.000827252 7 6 -0.001033000 -0.000906690 -0.000276433 8 1 0.000287575 -0.000019332 -0.000349005 9 1 0.000303104 0.000057410 -0.000197283 10 1 -0.000074578 0.000029815 -0.000309409 11 1 -0.000314719 -0.000224931 0.000002662 12 1 -0.000123277 -0.000455848 0.000006577 13 6 -0.001423759 0.000919778 0.003172184 14 6 -0.001925707 -0.001557787 -0.001161777 15 6 -0.000602379 -0.000427010 0.000261098 16 6 0.000138180 -0.000551374 0.000721933 17 6 0.001019897 -0.000163019 0.000141995 18 6 0.000758503 0.000230370 -0.001096955 19 6 -0.000758128 0.001166567 -0.000421097 20 1 -0.000019735 -0.000317166 0.000052641 21 1 -0.000198489 -0.000037772 0.000387378 22 1 -0.000281405 0.000083666 0.000026757 23 1 -0.000101183 0.000239160 -0.000288195 24 1 0.000224576 0.000362361 -0.000124671 25 1 -0.000664147 0.001271850 0.001398429 26 8 0.005051387 0.003907463 -0.002014111 27 1 -0.002056703 -0.001832968 0.002304935 28 8 -0.001060530 -0.000137548 -0.000669566 29 1 -0.000110387 -0.000385360 -0.000119725 30 1 -0.000131590 -0.001286329 -0.000517823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005051387 RMS 0.001123734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004457906 RMS 0.000797430 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.89D-03 DEPred=-1.59D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.4000D+00 1.4251D+00 Trust test= 1.19D+00 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00546 0.00577 0.01226 0.01641 Eigenvalues --- 0.01897 0.01905 0.02787 0.02815 0.02825 Eigenvalues --- 0.02831 0.02836 0.02841 0.02850 0.02851 Eigenvalues --- 0.02858 0.02862 0.02865 0.02866 0.02867 Eigenvalues --- 0.02867 0.02868 0.02871 0.04567 0.05239 Eigenvalues --- 0.05405 0.06023 0.07767 0.08006 0.15785 Eigenvalues --- 0.15966 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.17294 0.17682 0.20185 0.21909 0.21987 Eigenvalues --- 0.21994 0.22000 0.22170 0.23329 0.23475 Eigenvalues --- 0.23904 0.24978 0.25193 0.29834 0.30663 Eigenvalues --- 0.31658 0.31762 0.32660 0.32990 0.33219 Eigenvalues --- 0.33246 0.33250 0.33272 0.33304 0.33329 Eigenvalues --- 0.33348 0.33432 0.33458 0.44447 0.44691 Eigenvalues --- 0.50388 0.50460 0.50489 0.50585 0.52596 Eigenvalues --- 0.56112 0.56155 0.56500 0.56718 0.56798 Eigenvalues --- 0.56934 0.56969 0.59263 0.60143 RFO step: Lambda=-1.54985874D-03 EMin= 3.27935894D-03 Quartic linear search produced a step of 0.64329. Iteration 1 RMS(Cart)= 0.12316428 RMS(Int)= 0.00546215 Iteration 2 RMS(Cart)= 0.00876432 RMS(Int)= 0.00010421 Iteration 3 RMS(Cart)= 0.00009023 RMS(Int)= 0.00005656 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84565 0.00004 -0.00346 -0.00258 -0.00604 2.83961 R2 2.93186 -0.00446 -0.01229 -0.01595 -0.02824 2.90361 R3 2.71078 0.00099 0.00046 0.00492 0.00539 2.71616 R4 2.07399 -0.00062 0.00316 -0.00278 0.00037 2.07436 R5 2.64641 0.00024 0.00057 0.00080 0.00138 2.64779 R6 2.64427 0.00074 0.00080 0.00226 0.00306 2.64734 R7 2.63529 0.00062 0.00036 0.00201 0.00237 2.63767 R8 2.05717 -0.00023 0.00097 -0.00078 0.00019 2.05736 R9 2.63767 0.00078 0.00112 0.00260 0.00371 2.64138 R10 2.05591 -0.00035 0.00093 -0.00150 -0.00057 2.05534 R11 2.63749 0.00077 0.00097 0.00261 0.00358 2.64108 R12 2.05543 -0.00032 0.00098 -0.00135 -0.00037 2.05505 R13 2.63643 0.00076 0.00104 0.00236 0.00339 2.63982 R14 2.05601 -0.00035 0.00096 -0.00148 -0.00052 2.05549 R15 2.05977 -0.00018 0.00159 -0.00057 0.00102 2.06079 R16 2.84938 -0.00137 -0.00248 -0.00771 -0.01019 2.83919 R17 2.08737 0.00030 0.00297 0.00144 0.00441 2.09178 R18 2.68775 -0.00135 0.00203 -0.00484 -0.00282 2.68493 R19 2.64519 0.00018 0.00013 0.00073 0.00087 2.64606 R20 2.64340 0.00051 0.00107 0.00181 0.00290 2.64631 R21 2.63629 0.00054 0.00045 0.00184 0.00229 2.63858 R22 2.05852 -0.00033 0.00115 -0.00124 -0.00010 2.05842 R23 2.63843 0.00076 0.00119 0.00243 0.00361 2.64204 R24 2.05643 -0.00039 0.00088 -0.00163 -0.00075 2.05568 R25 2.63895 0.00078 0.00111 0.00259 0.00369 2.64264 R26 2.05588 -0.00029 0.00094 -0.00126 -0.00031 2.05557 R27 2.63586 0.00080 0.00052 0.00247 0.00299 2.63885 R28 2.05676 -0.00042 0.00099 -0.00175 -0.00076 2.05600 R29 2.05421 -0.00020 0.00204 -0.00085 0.00119 2.05540 R30 1.84843 -0.00051 -0.00004 -0.00082 -0.00086 1.84757 R31 1.84087 0.00022 -0.00039 0.00134 0.00095 1.84182 A1 1.94731 0.00111 0.00275 0.00044 0.00320 1.95052 A2 1.99252 0.00050 0.00596 -0.00587 0.00009 1.99261 A3 1.90883 0.00005 0.01038 0.00793 0.01835 1.92718 A4 1.91641 -0.00191 -0.00405 -0.00583 -0.00997 1.90644 A5 1.88181 -0.00041 -0.00757 -0.00620 -0.01389 1.86792 A6 1.80905 0.00058 -0.00870 0.01024 0.00129 1.81034 A7 2.08487 0.00162 0.00202 0.00865 0.01059 2.09546 A8 2.12121 -0.00165 -0.00343 -0.00990 -0.01339 2.10782 A9 2.07558 0.00003 0.00101 0.00092 0.00189 2.07747 A10 2.10453 0.00011 -0.00088 -0.00022 -0.00111 2.10342 A11 2.08507 -0.00019 0.00000 -0.00123 -0.00127 2.08380 A12 2.09358 0.00008 0.00090 0.00150 0.00237 2.09595 A13 2.09665 -0.00007 0.00014 -0.00041 -0.00027 2.09638 A14 2.08918 0.00016 0.00004 0.00116 0.00118 2.09037 A15 2.09734 -0.00008 -0.00016 -0.00072 -0.00091 2.09644 A16 2.08842 0.00006 0.00078 0.00082 0.00160 2.09002 A17 2.09855 -0.00004 -0.00043 -0.00056 -0.00099 2.09756 A18 2.09620 -0.00001 -0.00035 -0.00025 -0.00060 2.09560 A19 2.09669 -0.00019 -0.00104 -0.00106 -0.00211 2.09458 A20 2.09664 0.00002 0.00014 -0.00003 0.00010 2.09674 A21 2.08986 0.00017 0.00091 0.00110 0.00200 2.09186 A22 2.10449 0.00006 -0.00002 -0.00006 -0.00008 2.10441 A23 2.11048 -0.00043 -0.00186 -0.00422 -0.00608 2.10440 A24 2.06821 0.00037 0.00188 0.00429 0.00617 2.07438 A25 1.91438 0.00286 -0.00692 0.00704 -0.00015 1.91423 A26 1.89014 -0.00055 0.00023 -0.00159 -0.00133 1.88880 A27 1.91889 -0.00287 0.00364 -0.02032 -0.01684 1.90205 A28 1.89651 -0.00016 0.00792 0.01108 0.01906 1.91556 A29 1.94404 -0.00121 0.00772 -0.02523 -0.01766 1.92638 A30 1.89889 0.00196 -0.01281 0.03021 0.01747 1.91636 A31 2.10036 0.00071 0.00084 0.00321 0.00391 2.10427 A32 2.09713 -0.00102 -0.00230 -0.00580 -0.00822 2.08890 A33 2.08453 0.00030 0.00111 0.00193 0.00299 2.08752 A34 2.10031 -0.00012 -0.00105 -0.00131 -0.00234 2.09798 A35 2.08920 0.00001 0.00014 0.00003 0.00013 2.08933 A36 2.09361 0.00011 0.00094 0.00137 0.00226 2.09588 A37 2.09558 0.00007 0.00012 0.00043 0.00055 2.09613 A38 2.09089 0.00000 0.00002 0.00003 0.00003 2.09093 A39 2.09670 -0.00007 -0.00011 -0.00044 -0.00057 2.09613 A40 2.08956 0.00000 0.00097 0.00038 0.00134 2.09091 A41 2.09687 -0.00002 -0.00030 -0.00041 -0.00070 2.09616 A42 2.09668 0.00003 -0.00068 0.00005 -0.00063 2.09605 A43 2.09915 -0.00019 -0.00140 -0.00085 -0.00224 2.09691 A44 2.09421 0.00006 0.00011 0.00015 0.00026 2.09446 A45 2.08979 0.00013 0.00129 0.00073 0.00201 2.09180 A46 2.09720 -0.00005 0.00024 -0.00059 -0.00033 2.09687 A47 2.07773 -0.00002 -0.00083 -0.00066 -0.00152 2.07620 A48 2.10786 0.00007 0.00045 0.00115 0.00155 2.10941 A49 1.84331 -0.00241 0.01316 -0.02674 -0.01357 1.82973 A50 1.88155 -0.00019 0.00353 -0.00265 0.00088 1.88243 D1 1.69072 0.00084 0.05187 0.04033 0.09224 1.78296 D2 -1.39069 0.00091 0.06080 0.04690 0.10771 -1.28298 D3 -2.40704 -0.00044 0.05337 0.02808 0.08144 -2.32560 D4 0.79474 -0.00037 0.06231 0.03464 0.09692 0.89165 D5 -0.38965 0.00062 0.05289 0.04262 0.09552 -0.29413 D6 2.81213 0.00069 0.06182 0.04919 0.11099 2.92312 D7 -1.14803 -0.00100 0.06522 0.01531 0.08057 -1.06746 D8 0.91914 0.00012 0.07097 0.03174 0.10272 1.02186 D9 2.99177 0.00051 0.05771 0.05563 0.11334 3.10511 D10 2.90805 -0.00102 0.05843 0.02723 0.08574 2.99379 D11 -1.30796 0.00010 0.06418 0.04366 0.10789 -1.20007 D12 0.76467 0.00050 0.05092 0.06754 0.11851 0.88318 D13 0.94830 -0.00054 0.07482 0.02135 0.09611 1.04440 D14 3.01547 0.00058 0.08057 0.03777 0.11826 3.13373 D15 -1.19509 0.00098 0.06731 0.06166 0.12888 -1.06621 D16 -0.99771 -0.00007 -0.01932 0.00985 -0.00949 -1.00719 D17 1.20397 0.00024 -0.01434 0.00113 -0.01323 1.19074 D18 -3.07258 -0.00077 -0.02948 -0.00332 -0.03275 -3.10534 D19 -3.08681 0.00007 0.00447 0.00338 0.00797 -3.07884 D20 0.05989 -0.00012 0.00166 -0.00603 -0.00425 0.05563 D21 -0.00382 -0.00006 -0.00435 -0.00340 -0.00777 -0.01159 D22 -3.14031 -0.00025 -0.00716 -0.01280 -0.01999 3.12288 D23 3.08938 0.00003 -0.00432 -0.00232 -0.00652 3.08285 D24 -0.05726 0.00009 -0.00365 -0.00016 -0.00372 -0.06098 D25 0.00766 0.00004 0.00454 0.00394 0.00849 0.01615 D26 -3.13898 0.00010 0.00521 0.00611 0.01130 -3.12768 D27 0.00007 0.00005 0.00225 0.00150 0.00376 0.00383 D28 -3.13605 -0.00009 -0.00142 -0.00439 -0.00582 3.14132 D29 3.13653 0.00024 0.00507 0.01094 0.01606 -3.13059 D30 0.00041 0.00009 0.00140 0.00505 0.00648 0.00689 D31 -0.00008 -0.00003 -0.00026 -0.00008 -0.00035 -0.00043 D32 -3.13685 -0.00006 -0.00172 -0.00199 -0.00372 -3.14057 D33 3.13602 0.00012 0.00342 0.00584 0.00927 -3.13790 D34 -0.00076 0.00009 0.00196 0.00393 0.00590 0.00515 D35 0.00389 0.00002 0.00045 0.00062 0.00106 0.00495 D36 -3.13625 -0.00005 -0.00124 -0.00328 -0.00450 -3.14075 D37 3.14067 0.00004 0.00191 0.00252 0.00442 -3.13810 D38 0.00053 -0.00002 0.00021 -0.00137 -0.00115 -0.00061 D39 -0.00776 -0.00002 -0.00263 -0.00258 -0.00518 -0.01294 D40 3.13876 -0.00008 -0.00327 -0.00467 -0.00790 3.13086 D41 3.13239 0.00005 -0.00095 0.00130 0.00036 3.13275 D42 -0.00428 -0.00001 -0.00159 -0.00079 -0.00236 -0.00664 D43 1.59674 0.00104 0.02016 -0.01334 0.00683 1.60357 D44 -1.49251 0.00122 0.02913 0.00149 0.03058 -1.46193 D45 -0.46649 0.00015 0.01915 -0.02197 -0.00282 -0.46931 D46 2.72746 0.00033 0.02812 -0.00714 0.02093 2.74838 D47 -2.55803 -0.00144 0.02520 -0.05100 -0.02575 -2.58377 D48 0.63591 -0.00126 0.03417 -0.03617 -0.00200 0.63392 D49 -0.28937 -0.00129 -0.09299 -0.13817 -0.23096 -0.52032 D50 -2.41517 -0.00213 -0.09185 -0.11625 -0.20831 -2.62348 D51 1.77788 -0.00246 -0.09824 -0.13393 -0.23217 1.54571 D52 -3.08366 0.00022 0.00782 0.01292 0.02086 -3.06280 D53 0.06949 0.00002 0.00475 0.00289 0.00774 0.07723 D54 0.00596 0.00001 -0.00116 -0.00203 -0.00321 0.00275 D55 -3.12408 -0.00020 -0.00423 -0.01206 -0.01632 -3.14040 D56 3.08541 -0.00016 -0.00832 -0.01138 -0.01962 3.06579 D57 -0.08617 -0.00023 -0.01442 -0.01496 -0.02931 -0.11548 D58 -0.00431 0.00000 0.00058 0.00327 0.00386 -0.00045 D59 3.10730 -0.00007 -0.00553 -0.00030 -0.00583 3.10147 D60 -0.00053 0.00001 0.00220 0.00061 0.00282 0.00229 D61 -3.13595 -0.00008 -0.00149 -0.00341 -0.00491 -3.14086 D62 3.12948 0.00022 0.00527 0.01066 0.01597 -3.13773 D63 -0.00594 0.00012 0.00158 0.00664 0.00824 0.00230 D64 -0.00656 -0.00004 -0.00265 -0.00041 -0.00307 -0.00962 D65 -3.13472 -0.00005 -0.00236 -0.00177 -0.00414 -3.13886 D66 3.12885 0.00005 0.00106 0.00363 0.00469 3.13354 D67 0.00068 0.00005 0.00135 0.00226 0.00362 0.00430 D68 0.00821 0.00005 0.00208 0.00165 0.00372 0.01193 D69 -3.12458 -0.00002 0.00184 -0.00243 -0.00058 -3.12516 D70 3.13638 0.00006 0.00179 0.00301 0.00479 3.14117 D71 0.00358 -0.00002 0.00155 -0.00107 0.00050 0.00408 D72 -0.00277 -0.00003 -0.00105 -0.00311 -0.00414 -0.00691 D73 -3.11385 0.00004 0.00518 0.00056 0.00579 -3.10806 D74 3.13005 0.00004 -0.00082 0.00096 0.00014 3.13019 D75 0.01897 0.00011 0.00541 0.00464 0.01007 0.02904 Item Value Threshold Converged? Maximum Force 0.004458 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.440629 0.001800 NO RMS Displacement 0.124006 0.001200 NO Predicted change in Energy=-1.307567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379773 0.050453 -0.226866 2 6 0 0.038094 0.002464 1.215723 3 6 0 1.308109 0.457582 1.594075 4 6 0 1.734492 0.348642 2.918677 5 6 0 0.896041 -0.221788 3.880622 6 6 0 -0.370812 -0.682063 3.511153 7 6 0 -0.792749 -0.576647 2.183647 8 1 0 -1.780911 -0.951061 1.914225 9 1 0 -1.028697 -1.126311 4.254765 10 1 0 1.226750 -0.306350 4.913147 11 1 0 2.722903 0.705664 3.198918 12 1 0 1.965447 0.892594 0.843104 13 6 0 -0.287955 -1.331279 -0.892674 14 6 0 1.133230 -1.817250 -0.855678 15 6 0 1.588221 -2.607168 0.207184 16 6 0 2.932713 -2.976235 0.282780 17 6 0 3.831642 -2.555833 -0.702054 18 6 0 3.377893 -1.774245 -1.769209 19 6 0 2.034023 -1.402275 -1.844308 20 1 0 1.662196 -0.820849 -2.684973 21 1 0 4.071502 -1.458106 -2.545533 22 1 0 4.878562 -2.845451 -0.644562 23 1 0 3.278949 -3.590633 1.111021 24 1 0 0.888781 -2.931833 0.976523 25 1 0 -0.937026 -2.030046 -0.330788 26 8 0 -0.740658 -1.228163 -2.235472 27 1 0 -1.400019 -0.506385 -2.222635 28 8 0 -1.693416 0.592939 -0.441276 29 1 0 -2.326103 0.053789 0.067611 30 1 0 0.275940 0.724355 -0.793305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502658 0.000000 3 C 2.516054 1.401149 0.000000 4 C 3.801773 2.428509 1.395794 0.000000 5 C 4.309673 2.808567 2.420670 1.397758 0.000000 6 C 3.809127 2.429976 2.791550 2.417784 1.397597 7 C 2.524753 1.400910 2.414711 2.789870 2.420261 8 H 2.747816 2.169308 3.410105 3.880233 3.400681 9 H 4.678771 3.412910 3.879259 3.405265 2.159343 10 H 5.397033 3.896051 3.406824 2.159798 1.087486 11 H 4.668179 3.411121 2.153766 1.087638 2.159238 12 H 2.711844 2.155427 1.088709 2.158061 3.407637 13 C 1.536526 2.516052 3.454181 4.630207 5.041545 14 C 2.484531 2.966713 3.347646 4.392989 5.003428 15 C 3.335319 3.198473 3.375592 4.013777 4.434332 16 C 4.515877 4.256977 4.018698 4.408910 4.967844 17 C 4.975395 4.961226 4.552044 5.093496 5.921692 18 C 4.452909 4.818794 4.536159 5.402193 6.363199 19 C 3.248530 3.914181 3.975990 5.083449 5.955114 20 H 3.312265 4.304763 4.479958 5.724843 6.637237 21 H 5.240784 5.705146 5.333156 6.211565 7.273754 22 H 6.017543 5.916199 5.354406 5.725739 6.574296 23 H 5.332326 4.839882 4.528311 4.601180 4.969714 24 H 3.457080 3.064471 3.470640 3.904959 3.972177 25 H 2.156340 2.733798 3.864456 4.832617 4.936184 26 O 2.408235 3.745884 4.658821 5.931099 6.410787 27 H 2.309559 3.761569 4.778123 6.081884 6.527069 28 O 1.437330 2.468285 3.629066 4.806195 5.103711 29 H 1.968483 2.628730 3.962402 4.970305 4.999720 30 H 1.097705 2.147996 2.614598 4.005913 4.808877 6 7 8 9 10 6 C 0.000000 7 C 1.396931 0.000000 8 H 2.147305 1.090522 0.000000 9 H 1.087717 2.155767 2.464684 0.000000 10 H 2.158460 3.406113 4.295953 2.488542 0.000000 11 H 3.405047 3.877487 4.967848 4.306443 2.490227 12 H 3.880224 3.400496 4.310634 4.967928 4.306784 13 C 4.452195 3.207497 3.201900 5.204502 6.087066 14 C 4.756049 3.806047 4.112769 5.591776 5.964135 15 C 4.296516 3.701141 4.124043 5.042233 5.250763 16 C 5.157411 4.821865 5.383418 5.906916 5.610605 17 C 6.238810 5.799090 6.396950 7.087770 6.586055 18 C 6.567181 5.869716 6.392071 7.491737 7.171890 19 C 5.914634 4.989662 5.374373 6.830454 6.893181 20 H 6.522604 5.458009 5.746701 7.449442 7.627959 21 H 7.551148 6.841276 7.375451 8.506831 8.065423 22 H 7.036060 6.731271 7.381375 7.864767 7.118349 23 H 5.247968 5.178163 5.763217 5.874677 5.427173 24 H 3.615576 3.135537 3.453983 4.205176 4.743879 25 H 4.110739 2.907847 2.629912 4.674660 5.928905 26 O 5.784351 4.467192 4.287062 6.497424 7.471492 27 H 5.828075 4.448487 4.178089 6.517584 7.606531 28 O 4.358510 3.011536 2.817796 5.044846 6.164895 29 H 4.027731 2.688165 2.171851 4.539620 6.019275 30 H 4.574347 3.420080 3.790564 5.532635 5.876222 11 12 13 14 15 11 H 0.000000 12 H 2.481640 0.000000 13 C 5.473164 3.610590 0.000000 14 C 5.033081 3.304799 1.502433 0.000000 15 C 4.605739 3.577014 2.521431 1.400237 0.000000 16 C 4.701517 4.027084 3.802667 2.424350 1.396275 17 C 5.204253 4.214481 4.301971 2.801880 2.421216 18 C 5.591176 3.991392 3.795125 2.423819 2.793351 19 C 5.509273 3.534588 2.510424 1.400364 2.420563 20 H 6.170536 3.933851 2.697400 2.149172 3.400144 21 H 6.284849 4.630779 4.664000 3.408524 3.881298 22 H 5.659472 4.967129 5.389543 3.889637 3.407138 23 H 4.809020 4.679358 4.673572 3.408358 2.154689 24 H 4.640520 3.975330 2.727705 2.158474 1.089269 25 H 5.773908 4.283013 1.106925 2.146334 2.645629 26 O 6.728190 4.615003 1.420803 2.400482 3.645806 27 H 6.918149 4.762590 1.919878 3.162956 4.387128 28 O 5.724298 3.889306 2.425220 3.737735 4.629290 29 H 5.976828 4.440989 2.644732 4.039831 4.735198 30 H 4.682501 2.358087 2.133889 2.683019 3.717809 16 17 18 19 20 16 C 0.000000 17 C 1.398109 0.000000 18 C 2.419426 1.398423 0.000000 19 C 2.794548 2.422164 1.396420 0.000000 20 H 3.881683 3.413010 2.165919 1.087671 0.000000 21 H 3.406011 2.158924 1.087987 2.155494 2.496056 22 H 2.159490 1.087761 2.159704 3.407866 4.313618 23 H 1.087817 2.159518 3.406578 3.882360 4.969423 24 H 2.158914 3.408728 3.882619 3.407083 4.296624 25 H 4.030709 4.811911 4.555547 3.392929 3.709487 26 O 4.784455 5.002001 4.180678 2.807522 2.478238 27 H 5.581203 5.820884 4.964021 3.569089 3.112846 28 O 5.887641 6.364671 5.751968 4.454568 4.277044 29 H 6.073095 6.732038 6.265076 4.978579 4.924250 30 H 4.680894 4.838490 4.100915 2.952629 2.808518 21 22 23 24 25 21 H 0.000000 22 H 2.487923 0.000000 23 H 4.306529 2.489202 0.000000 24 H 4.970559 4.307404 2.482944 0.000000 25 H 5.506138 5.880850 4.721090 2.419887 0.000000 26 O 4.827618 6.059889 5.739122 3.984278 2.075909 27 H 5.563055 6.883468 6.520628 4.621257 2.472850 28 O 6.470622 7.419888 6.681041 4.593681 2.732102 29 H 7.074156 7.798716 6.766618 4.480572 2.535867 30 H 4.715902 5.826644 5.591390 4.107989 3.044984 26 27 28 29 30 26 O 0.000000 27 H 0.977694 0.000000 28 O 2.728241 2.113725 0.000000 29 H 3.075911 2.533111 0.974650 0.000000 30 H 2.631662 2.523201 2.004883 2.821606 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487678 1.547425 0.515597 2 6 0 -1.414103 0.373299 0.370187 3 6 0 -1.290107 -0.728833 1.226429 4 6 0 -2.095481 -1.855517 1.052654 5 6 0 -3.032366 -1.894718 0.016104 6 6 0 -3.159907 -0.801422 -0.845124 7 6 0 -2.348769 0.322650 -0.672109 8 1 0 -2.457155 1.160913 -1.361171 9 1 0 -3.887473 -0.824910 -1.653347 10 1 0 -3.661074 -2.771590 -0.119717 11 1 0 -1.988811 -2.704355 1.724258 12 1 0 -0.553396 -0.702828 2.027595 13 6 0 0.617857 1.536162 -0.551446 14 6 0 1.447899 0.292209 -0.406828 15 6 0 1.126941 -0.865580 -1.125975 16 6 0 1.844936 -2.044564 -0.916067 17 6 0 2.886592 -2.074626 0.016005 18 6 0 3.214762 -0.917279 0.729055 19 6 0 2.495542 0.261617 0.521896 20 1 0 2.760543 1.176452 1.047139 21 1 0 4.034700 -0.932885 1.444020 22 1 0 3.447630 -2.992400 0.177724 23 1 0 1.590454 -2.940023 -1.478864 24 1 0 0.313080 -0.843388 -1.849609 25 1 0 0.136895 1.551195 -1.548307 26 8 0 1.427465 2.692546 -0.390230 27 1 0 0.826462 3.369380 -0.020666 28 8 0 -1.148320 2.823829 0.499375 29 1 0 -1.641371 2.894507 -0.338388 30 1 0 0.009652 1.523990 1.493896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7116928 0.4868840 0.3361888 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1064.3460461596 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.003417 0.004327 0.010200 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.010782716 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1276405952 words. Actual scratch disk usage= 1261358272 words. GetIJB would need an additional 55829971 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1051698704D+00 E2= -0.2900798857D+00 alpha-beta T2 = 0.5402005678D+00 E2= -0.1567054423D+01 beta-beta T2 = 0.1051698704D+00 E2= -0.2900798857D+00 ANorm= 0.1323079857D+01 E2 = -0.2147214195D+01 EUMP2 = -0.69015799691087D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.20D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.52D-04 Max=5.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=2.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.41D-05 Max=7.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=4.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.20D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.15D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.86D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-07 Max=4.04D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.39D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=3.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.32D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.78D-09 Max=3.85D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.31D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.24D-10 Max=9.19D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.42D-11 Max=2.87D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.12D-11 Max=7.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107693 0.001573459 -0.000775312 2 6 0.001227652 0.000631747 0.000912061 3 6 -0.001173361 -0.000062748 0.000711123 4 6 -0.000548856 -0.000372964 -0.000083743 5 6 -0.000123314 -0.000043234 -0.000736083 6 6 0.000235297 0.000374603 -0.000712941 7 6 0.000108860 0.000161388 0.000903825 8 1 0.000325780 0.000145571 0.000283558 9 1 0.000157130 -0.000001335 -0.000096793 10 1 -0.000083259 0.000093881 -0.000155994 11 1 -0.000187239 -0.000031807 0.000035542 12 1 -0.000186331 -0.000084794 0.000182234 13 6 -0.000945922 -0.001066965 0.000061566 14 6 0.000711724 -0.002062813 -0.001076202 15 6 0.000847586 0.000127558 -0.000410827 16 6 -0.000129006 0.000512821 -0.000548453 17 6 -0.000532619 0.000322841 -0.000070864 18 6 -0.000492654 -0.000793401 0.000961445 19 6 0.000104435 -0.000127385 -0.000449499 20 1 0.000396585 -0.000245677 0.000745580 21 1 -0.000146342 0.000037711 0.000163808 22 1 -0.000184248 -0.000035012 0.000014619 23 1 -0.000010652 0.000008139 -0.000164082 24 1 0.000399624 0.000022049 -0.000271009 25 1 0.000817835 0.000605298 0.000616583 26 8 0.001698348 0.001038296 -0.001718772 27 1 -0.001425465 -0.000557770 0.000876825 28 8 -0.001523882 0.000271705 -0.001172703 29 1 0.000654506 0.000169539 0.000732435 30 1 0.000115480 -0.000610703 0.001242071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062813 RMS 0.000681411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003444568 RMS 0.000639763 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.31D-03 DEPred=-1.31D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 2.4000D+00 1.7029D+00 Trust test= 1.00D+00 RLast= 5.68D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00411 0.00541 0.00572 0.00971 0.01686 Eigenvalues --- 0.01911 0.01920 0.02796 0.02818 0.02829 Eigenvalues --- 0.02832 0.02836 0.02843 0.02850 0.02851 Eigenvalues --- 0.02858 0.02861 0.02865 0.02866 0.02867 Eigenvalues --- 0.02867 0.02869 0.02871 0.04593 0.05220 Eigenvalues --- 0.05443 0.06253 0.07772 0.08080 0.15843 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.17368 0.17534 0.19969 0.21232 0.21981 Eigenvalues --- 0.21995 0.22001 0.22014 0.23266 0.23471 Eigenvalues --- 0.24096 0.24785 0.24954 0.30313 0.31028 Eigenvalues --- 0.31567 0.31744 0.32892 0.33212 0.33220 Eigenvalues --- 0.33248 0.33253 0.33272 0.33304 0.33333 Eigenvalues --- 0.33355 0.33443 0.33582 0.44414 0.45036 Eigenvalues --- 0.50386 0.50479 0.50510 0.50582 0.52884 Eigenvalues --- 0.56111 0.56184 0.56500 0.56719 0.56801 Eigenvalues --- 0.56935 0.56970 0.59264 0.60537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.55701042D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12965 -0.12965 Iteration 1 RMS(Cart)= 0.05399772 RMS(Int)= 0.00100535 Iteration 2 RMS(Cart)= 0.00122396 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83961 0.00110 -0.00078 0.00200 0.00122 2.84083 R2 2.90361 0.00261 -0.00366 0.00898 0.00532 2.90893 R3 2.71616 0.00103 0.00070 0.00362 0.00431 2.72047 R4 2.07436 -0.00095 0.00005 -0.00224 -0.00219 2.07217 R5 2.64779 -0.00129 0.00018 -0.00280 -0.00262 2.64517 R6 2.64734 0.00000 0.00040 0.00009 0.00048 2.64782 R7 2.63767 -0.00070 0.00031 -0.00141 -0.00110 2.63657 R8 2.05736 -0.00027 0.00002 -0.00027 -0.00025 2.05711 R9 2.64138 -0.00103 0.00048 -0.00173 -0.00124 2.64014 R10 2.05534 -0.00017 -0.00007 -0.00010 -0.00017 2.05517 R11 2.64108 -0.00097 0.00046 -0.00166 -0.00119 2.63988 R12 2.05505 -0.00018 -0.00005 -0.00010 -0.00014 2.05491 R13 2.63982 -0.00113 0.00044 -0.00203 -0.00159 2.63822 R14 2.05549 -0.00016 -0.00007 -0.00004 -0.00011 2.05538 R15 2.06079 -0.00042 0.00013 -0.00060 -0.00047 2.06032 R16 2.83919 0.00161 -0.00132 0.00401 0.00269 2.84188 R17 2.09178 -0.00055 0.00057 -0.00055 0.00002 2.09180 R18 2.68493 0.00074 -0.00037 0.00212 0.00175 2.68668 R19 2.64606 -0.00035 0.00011 -0.00093 -0.00081 2.64525 R20 2.64631 -0.00053 0.00038 -0.00090 -0.00052 2.64579 R21 2.63858 -0.00081 0.00030 -0.00161 -0.00132 2.63726 R22 2.05842 -0.00045 -0.00001 -0.00089 -0.00090 2.05752 R23 2.64204 -0.00123 0.00047 -0.00221 -0.00174 2.64030 R24 2.05568 -0.00013 -0.00010 0.00001 -0.00009 2.05559 R25 2.64264 -0.00116 0.00048 -0.00205 -0.00157 2.64106 R26 2.05557 -0.00017 -0.00004 -0.00006 -0.00010 2.05547 R27 2.63885 -0.00062 0.00039 -0.00115 -0.00076 2.63809 R28 2.05600 -0.00020 -0.00010 -0.00019 -0.00029 2.05571 R29 2.05540 -0.00084 0.00015 -0.00192 -0.00176 2.05364 R30 1.84757 0.00056 -0.00011 0.00039 0.00028 1.84785 R31 1.84182 -0.00014 0.00012 -0.00032 -0.00020 1.84162 A1 1.95052 0.00203 0.00042 0.00960 0.01001 1.96053 A2 1.99261 -0.00093 0.00001 -0.01020 -0.01018 1.98243 A3 1.92718 -0.00062 0.00238 -0.00068 0.00170 1.92887 A4 1.90644 -0.00088 -0.00129 0.00076 -0.00052 1.90592 A5 1.86792 -0.00034 -0.00180 -0.00243 -0.00425 1.86367 A6 1.81034 0.00063 0.00017 0.00274 0.00288 1.81322 A7 2.09546 0.00053 0.00137 0.00374 0.00510 2.10056 A8 2.10782 -0.00012 -0.00174 -0.00233 -0.00407 2.10375 A9 2.07747 -0.00040 0.00025 -0.00086 -0.00063 2.07684 A10 2.10342 0.00022 -0.00014 0.00055 0.00040 2.10382 A11 2.08380 -0.00012 -0.00016 -0.00052 -0.00070 2.08310 A12 2.09595 -0.00009 0.00031 -0.00004 0.00025 2.09620 A13 2.09638 0.00005 -0.00004 0.00004 0.00001 2.09638 A14 2.09037 0.00005 0.00015 0.00062 0.00077 2.09114 A15 2.09644 -0.00010 -0.00012 -0.00066 -0.00078 2.09565 A16 2.09002 -0.00002 0.00021 0.00012 0.00033 2.09035 A17 2.09756 0.00000 -0.00013 -0.00017 -0.00030 2.09726 A18 2.09560 0.00002 -0.00008 0.00004 -0.00003 2.09557 A19 2.09458 0.00001 -0.00027 -0.00045 -0.00073 2.09385 A20 2.09674 -0.00005 0.00001 -0.00026 -0.00025 2.09649 A21 2.09186 0.00004 0.00026 0.00071 0.00097 2.09283 A22 2.10441 0.00015 -0.00001 0.00066 0.00065 2.10506 A23 2.10440 0.00011 -0.00079 -0.00026 -0.00105 2.10335 A24 2.07438 -0.00026 0.00080 -0.00040 0.00040 2.07478 A25 1.91423 0.00344 -0.00002 0.01694 0.01690 1.93113 A26 1.88880 -0.00074 -0.00017 -0.00520 -0.00538 1.88342 A27 1.90205 -0.00163 -0.00218 -0.00180 -0.00397 1.89808 A28 1.91556 -0.00105 0.00247 -0.00408 -0.00160 1.91396 A29 1.92638 -0.00107 -0.00229 -0.00871 -0.01100 1.91538 A30 1.91636 0.00107 0.00226 0.00300 0.00525 1.92161 A31 2.10427 0.00042 0.00051 0.00193 0.00242 2.10669 A32 2.08890 0.00023 -0.00107 0.00006 -0.00102 2.08788 A33 2.08752 -0.00064 0.00039 -0.00207 -0.00169 2.08583 A34 2.09798 0.00041 -0.00030 0.00176 0.00146 2.09944 A35 2.08933 -0.00004 0.00002 0.00017 0.00018 2.08952 A36 2.09588 -0.00037 0.00029 -0.00193 -0.00165 2.09423 A37 2.09613 0.00004 0.00007 -0.00005 0.00002 2.09614 A38 2.09093 0.00003 0.00000 0.00049 0.00049 2.09142 A39 2.09613 -0.00007 -0.00007 -0.00043 -0.00051 2.09563 A40 2.09091 -0.00020 0.00017 -0.00111 -0.00093 2.08997 A41 2.09616 0.00004 -0.00009 0.00012 0.00003 2.09619 A42 2.09605 0.00017 -0.00008 0.00097 0.00089 2.09694 A43 2.09691 0.00043 -0.00029 0.00146 0.00117 2.09809 A44 2.09446 -0.00016 0.00003 -0.00059 -0.00056 2.09391 A45 2.09180 -0.00027 0.00026 -0.00086 -0.00061 2.09119 A46 2.09687 -0.00004 -0.00004 0.00000 -0.00004 2.09683 A47 2.07620 0.00009 -0.00020 0.00063 0.00042 2.07663 A48 2.10941 -0.00005 0.00020 -0.00058 -0.00038 2.10904 A49 1.82973 -0.00107 -0.00176 -0.00641 -0.00817 1.82157 A50 1.88243 -0.00116 0.00011 -0.00784 -0.00773 1.87470 D1 1.78296 0.00041 0.01196 0.03441 0.04640 1.82935 D2 -1.28298 0.00021 0.01397 0.02594 0.03993 -1.24305 D3 -2.32560 0.00015 0.01056 0.03521 0.04576 -2.27984 D4 0.89165 -0.00005 0.01257 0.02674 0.03929 0.93094 D5 -0.29413 -0.00007 0.01238 0.03171 0.04409 -0.25004 D6 2.92312 -0.00027 0.01439 0.02323 0.03761 2.96074 D7 -1.06746 -0.00068 0.01045 -0.03486 -0.02440 -1.09187 D8 1.02186 -0.00038 0.01332 -0.03304 -0.01972 1.00214 D9 3.10511 -0.00047 0.01470 -0.03348 -0.01877 3.08634 D10 2.99379 -0.00030 0.01112 -0.02924 -0.01811 2.97568 D11 -1.20007 -0.00001 0.01399 -0.02741 -0.01343 -1.21350 D12 0.88318 -0.00009 0.01537 -0.02785 -0.01248 0.87070 D13 1.04440 -0.00045 0.01246 -0.03155 -0.01910 1.02531 D14 3.13373 -0.00015 0.01533 -0.02973 -0.01442 3.11931 D15 -1.06621 -0.00024 0.01671 -0.03017 -0.01346 -1.07967 D16 -1.00719 -0.00027 -0.00123 0.02923 0.02799 -0.97920 D17 1.19074 0.00103 -0.00172 0.03491 0.03320 1.22394 D18 -3.10534 0.00058 -0.00425 0.03380 0.02955 -3.07578 D19 -3.07884 -0.00006 0.00103 -0.00230 -0.00127 -3.08011 D20 0.05563 -0.00008 -0.00055 -0.00574 -0.00629 0.04934 D21 -0.01159 0.00015 -0.00101 0.00596 0.00495 -0.00665 D22 3.12288 0.00012 -0.00259 0.00252 -0.00008 3.12281 D23 3.08285 0.00009 -0.00085 0.00345 0.00260 3.08545 D24 -0.06098 0.00011 -0.00048 0.00439 0.00390 -0.05708 D25 0.01615 -0.00014 0.00110 -0.00514 -0.00403 0.01212 D26 -3.12768 -0.00013 0.00146 -0.00420 -0.00273 -3.13041 D27 0.00383 -0.00006 0.00049 -0.00282 -0.00233 0.00150 D28 3.14132 -0.00001 -0.00075 -0.00187 -0.00263 3.13869 D29 -3.13059 -0.00003 0.00208 0.00065 0.00273 -3.12786 D30 0.00689 0.00002 0.00084 0.00160 0.00244 0.00933 D31 -0.00043 -0.00003 -0.00005 -0.00120 -0.00125 -0.00168 D32 -3.14057 0.00005 -0.00048 0.00168 0.00120 -3.13937 D33 -3.13790 -0.00008 0.00120 -0.00216 -0.00096 -3.13886 D34 0.00515 0.00000 0.00077 0.00073 0.00149 0.00664 D35 0.00495 0.00004 0.00014 0.00202 0.00215 0.00710 D36 -3.14075 0.00002 -0.00058 0.00066 0.00008 -3.14067 D37 -3.13810 -0.00004 0.00057 -0.00087 -0.00030 -3.13839 D38 -0.00061 -0.00006 -0.00015 -0.00222 -0.00237 -0.00298 D39 -0.01294 0.00005 -0.00067 0.00119 0.00051 -0.01242 D40 3.13086 0.00003 -0.00102 0.00026 -0.00077 3.13009 D41 3.13275 0.00006 0.00005 0.00254 0.00258 3.13534 D42 -0.00664 0.00005 -0.00031 0.00161 0.00130 -0.00533 D43 1.60357 0.00040 0.00089 0.01343 0.01435 1.61792 D44 -1.46193 0.00037 0.00396 0.01471 0.01870 -1.44322 D45 -0.46931 -0.00014 -0.00037 0.01199 0.01162 -0.45769 D46 2.74838 -0.00018 0.00271 0.01327 0.01597 2.76436 D47 -2.58377 -0.00010 -0.00334 0.01651 0.01315 -2.57062 D48 0.63392 -0.00013 -0.00026 0.01779 0.01751 0.65142 D49 -0.52032 0.00033 -0.02994 -0.08693 -0.11683 -0.63715 D50 -2.62348 -0.00222 -0.02701 -0.10129 -0.12834 -2.75182 D51 1.54571 -0.00092 -0.03010 -0.09255 -0.12266 1.42305 D52 -3.06280 -0.00008 0.00270 0.00024 0.00296 -3.05984 D53 0.07723 -0.00002 0.00100 0.00036 0.00137 0.07860 D54 0.00275 -0.00001 -0.00042 -0.00094 -0.00136 0.00139 D55 -3.14040 0.00005 -0.00212 -0.00083 -0.00295 3.13983 D56 3.06579 0.00010 -0.00254 0.00035 -0.00218 3.06360 D57 -0.11548 0.00018 -0.00380 0.00166 -0.00213 -0.11761 D58 -0.00045 0.00001 0.00050 0.00144 0.00194 0.00150 D59 3.10147 0.00010 -0.00076 0.00276 0.00200 3.10347 D60 0.00229 0.00000 0.00037 0.00055 0.00092 0.00321 D61 -3.14086 0.00006 -0.00064 0.00144 0.00080 -3.14006 D62 -3.13773 -0.00006 0.00207 0.00044 0.00252 -3.13522 D63 0.00230 0.00000 0.00107 0.00133 0.00240 0.00469 D64 -0.00962 0.00000 -0.00040 -0.00065 -0.00105 -0.01067 D65 -3.13886 0.00003 -0.00054 0.00035 -0.00019 -3.13905 D66 3.13354 -0.00006 0.00061 -0.00154 -0.00093 3.13261 D67 0.00430 -0.00003 0.00047 -0.00054 -0.00007 0.00423 D68 0.01193 0.00001 0.00048 0.00116 0.00164 0.01357 D69 -3.12516 -0.00006 -0.00007 -0.00206 -0.00213 -3.12729 D70 3.14117 -0.00002 0.00062 0.00015 0.00077 -3.14124 D71 0.00408 -0.00009 0.00006 -0.00306 -0.00299 0.00109 D72 -0.00691 -0.00002 -0.00054 -0.00156 -0.00209 -0.00900 D73 -3.10806 -0.00011 0.00075 -0.00293 -0.00217 -3.11023 D74 3.13019 0.00005 0.00002 0.00165 0.00167 3.13186 D75 0.02904 -0.00004 0.00131 0.00028 0.00159 0.03063 Item Value Threshold Converged? Maximum Force 0.003445 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.198985 0.001800 NO RMS Displacement 0.053781 0.001200 NO Predicted change in Energy=-3.368219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353135 0.058393 -0.217194 2 6 0 0.043880 0.021810 1.232273 3 6 0 1.287395 0.520309 1.637863 4 6 0 1.690306 0.422095 2.970017 5 6 0 0.852837 -0.178769 3.913147 6 6 0 -0.390195 -0.679063 3.518067 7 6 0 -0.787493 -0.584959 2.183017 8 1 0 -1.756654 -0.990997 1.892231 9 1 0 -1.047085 -1.147181 4.247702 10 1 0 1.165161 -0.253900 4.952027 11 1 0 2.660126 0.810963 3.271663 12 1 0 1.945414 0.977005 0.900677 13 6 0 -0.267081 -1.327167 -0.882319 14 6 0 1.148593 -1.834409 -0.869658 15 6 0 1.607743 -2.645986 0.174363 16 6 0 2.947860 -3.031663 0.228926 17 6 0 3.840354 -2.605651 -0.758038 18 6 0 3.383112 -1.802695 -1.806584 19 6 0 2.043592 -1.413289 -1.860561 20 1 0 1.670709 -0.813280 -2.686361 21 1 0 4.071979 -1.479952 -2.584196 22 1 0 4.884338 -2.908161 -0.716857 23 1 0 3.296308 -3.663648 1.042818 24 1 0 0.915066 -2.974102 0.947669 25 1 0 -0.915868 -2.019427 -0.312094 26 8 0 -0.726777 -1.219723 -2.223381 27 1 0 -1.458472 -0.572624 -2.177969 28 8 0 -1.663429 0.610833 -0.441750 29 1 0 -2.293905 0.091450 0.089735 30 1 0 0.312687 0.722302 -0.781392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503301 0.000000 3 C 2.519115 1.399763 0.000000 4 C 3.803452 2.427077 1.395212 0.000000 5 C 4.309331 2.807442 2.419601 1.397099 0.000000 6 C 3.807544 2.429917 2.790694 2.416898 1.396965 7 C 2.522614 1.401165 2.413291 2.788013 2.418476 8 H 2.742400 2.168696 3.408076 3.878142 3.399009 9 H 4.676566 3.413145 3.878348 3.404177 2.158577 10 H 5.396628 3.894850 3.405587 2.158960 1.087410 11 H 4.670998 3.409783 2.153641 1.087547 2.158092 12 H 2.716029 2.153645 1.088578 2.157585 3.406539 13 C 1.539341 2.527436 3.490111 4.661735 5.056632 14 C 2.502717 3.013977 3.442618 4.486465 5.069896 15 C 3.363335 3.268330 3.502838 4.151581 4.542637 16 C 4.543570 4.331685 4.166382 4.585135 5.108973 17 C 4.997499 5.027734 4.693566 5.261972 6.052684 18 C 4.466469 4.869697 4.653234 5.534546 6.461792 19 C 3.257423 3.952718 4.068120 5.179569 6.023093 20 H 3.309463 4.324308 4.541398 5.789745 6.680196 21 H 5.248889 5.748592 5.438817 6.335569 7.366914 22 H 6.039969 5.984469 5.498827 5.906393 6.718595 23 H 5.362802 4.919022 4.679241 4.794438 5.133587 24 H 3.487301 3.132963 3.581327 4.028033 4.075760 25 H 2.154764 2.733648 3.886767 4.850301 4.936496 26 O 2.407898 3.751914 4.689755 5.958963 6.421506 27 H 2.337646 3.773614 4.826475 6.116046 6.526788 28 O 1.439613 2.462560 3.611142 4.787830 5.091188 29 H 1.965168 2.602975 3.925090 4.927402 4.959182 30 H 1.096546 2.148905 2.616037 4.007621 4.810653 6 7 8 9 10 6 C 0.000000 7 C 1.396087 0.000000 8 H 2.146592 1.090273 0.000000 9 H 1.087661 2.155552 2.464980 0.000000 10 H 2.157808 3.404390 4.294492 2.487580 0.000000 11 H 3.403726 3.875542 4.965666 4.304694 2.488469 12 H 3.879222 3.398957 4.308308 4.966869 4.305503 13 C 4.449561 3.196558 3.167011 5.192101 6.102688 14 C 4.791120 3.824707 4.096320 5.610763 6.032437 15 C 4.363588 3.744287 4.124224 5.087890 5.361346 16 C 5.243642 4.874186 5.391043 5.971718 5.762088 17 C 6.316199 5.843798 6.399807 7.146442 6.729950 18 C 6.622108 5.898623 6.384143 7.530653 7.279897 19 C 5.949122 5.005168 5.357579 6.850838 6.966145 20 H 6.539134 5.459463 5.722054 7.455141 7.675510 21 H 7.601976 6.865989 7.365489 8.543441 8.169911 22 H 7.122089 6.780576 7.388208 7.932823 7.281045 23 H 5.350225 5.239829 5.779012 5.955581 5.608037 24 H 3.684815 3.183206 3.458755 4.251811 4.847363 25 H 4.091826 2.880930 2.573642 4.644326 5.929479 26 O 5.776663 4.452298 4.248673 6.479412 7.483229 27 H 5.796324 4.412319 4.102496 6.464410 7.604069 28 O 4.354895 3.014396 2.832316 5.045934 6.151545 29 H 3.996406 2.666202 2.170097 4.514139 5.977146 30 H 4.576376 3.421557 3.790227 5.534956 5.878075 11 12 13 14 15 11 H 0.000000 12 H 2.481926 0.000000 13 C 5.513229 3.658335 0.000000 14 C 5.141329 3.416585 1.503858 0.000000 15 C 4.759335 3.710474 2.524049 1.399806 0.000000 16 C 4.909868 4.186354 3.804736 2.424390 1.395578 17 C 5.413379 4.379219 4.303602 2.802294 2.419825 18 C 5.756953 4.137991 3.795300 2.423202 2.790560 19 C 5.627356 3.653434 2.510694 1.400091 2.418765 20 H 6.254211 4.018386 2.696976 2.148422 3.398017 21 H 6.444587 4.764794 4.663386 3.407560 3.878369 22 H 5.889592 5.133050 5.391107 3.889997 3.405742 23 H 5.039307 4.835367 4.675792 3.408278 2.154322 24 H 4.772096 4.083512 2.731066 2.157804 1.088790 25 H 5.800185 4.316984 1.106935 2.146419 2.645341 26 O 6.766853 4.661111 1.421729 2.393203 3.637772 27 H 6.969623 4.844156 1.915060 3.178138 4.385654 28 O 5.702860 3.867808 2.428937 3.750971 4.656934 29 H 5.931676 4.406093 2.658078 4.059576 4.766925 30 H 4.684611 2.357971 2.132285 2.691338 3.733096 16 17 18 19 20 16 C 0.000000 17 C 1.397187 0.000000 18 C 2.417252 1.397590 0.000000 19 C 2.793348 2.421908 1.396017 0.000000 20 H 3.879592 3.411508 2.164549 1.086737 0.000000 21 H 3.403690 2.157707 1.087833 2.154633 2.494191 22 H 2.158635 1.087708 2.159454 3.407718 4.312179 23 H 1.087769 2.158339 3.404376 3.881112 4.967288 24 H 2.156885 3.406245 3.879350 3.405271 4.294919 25 H 4.030598 4.812918 4.556501 3.394637 3.712455 26 O 4.774924 4.992667 4.171902 2.800724 2.475376 27 H 5.590686 5.850381 5.009185 3.615510 3.179332 28 O 5.914521 6.382589 5.758078 4.455570 4.264136 29 H 6.103221 6.754421 6.277924 4.988164 4.923760 30 H 4.696502 4.849768 4.105379 2.953199 2.798418 21 22 23 24 25 21 H 0.000000 22 H 2.487300 0.000000 23 H 4.304117 2.487781 0.000000 24 H 4.967158 4.304662 2.480895 0.000000 25 H 5.507459 5.881843 4.720347 2.418828 0.000000 26 O 4.819333 6.050211 5.729402 3.978575 2.080457 27 H 5.619088 6.915259 6.521949 4.601129 2.422632 28 O 6.469650 7.438565 6.713726 4.629350 2.737503 29 H 7.081221 7.821472 6.801441 4.520083 2.552695 30 H 4.715115 5.838186 5.609482 4.125036 3.040833 26 27 28 29 30 26 O 0.000000 27 H 0.977842 0.000000 28 O 2.720747 2.111169 0.000000 29 H 3.086352 2.506277 0.974544 0.000000 30 H 2.632732 2.600820 2.008187 2.819780 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498427 1.525836 0.513341 2 6 0 -1.439063 0.362691 0.364303 3 6 0 -1.372927 -0.718578 1.250767 4 6 0 -2.193827 -1.832589 1.072666 5 6 0 -3.090784 -1.878435 0.002501 6 6 0 -3.164257 -0.804110 -0.887408 7 6 0 -2.336801 0.306253 -0.710009 8 1 0 -2.401306 1.129967 -1.421367 9 1 0 -3.861095 -0.833386 -1.722013 10 1 0 -3.732431 -2.745382 -0.135894 11 1 0 -2.130724 -2.667281 1.766975 12 1 0 -0.665059 -0.688511 2.077218 13 6 0 0.618024 1.514647 -0.546367 14 6 0 1.475313 0.287720 -0.400449 15 6 0 1.192051 -0.873023 -1.129760 16 6 0 1.932393 -2.036630 -0.916337 17 6 0 2.959405 -2.049862 0.030871 18 6 0 3.250563 -0.890026 0.754243 19 6 0 2.508553 0.273671 0.544259 20 1 0 2.744757 1.189245 1.079917 21 1 0 4.058144 -0.892454 1.483069 22 1 0 3.538014 -2.956060 0.195570 23 1 0 1.706831 -2.933986 -1.488276 24 1 0 0.388213 -0.866418 -1.864106 25 1 0 0.139873 1.518332 -1.544698 26 8 0 1.415584 2.680108 -0.382311 27 1 0 0.778184 3.376394 -0.127196 28 8 0 -1.157304 2.805668 0.493443 29 1 0 -1.665221 2.859318 -0.336543 30 1 0 -0.005724 1.498612 1.492583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7169047 0.4714325 0.3316918 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1060.5623624134 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001809 0.005203 -0.001404 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.012180861 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1272648464 words. Actual scratch disk usage= 1257562896 words. GetIJB would need an additional 55825175 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050356468D+00 E2= -0.2898323701D+00 alpha-beta T2 = 0.5398242059D+00 E2= -0.1566434266D+01 beta-beta T2 = 0.1050356468D+00 E2= -0.2898323701D+00 ANorm= 0.1322836157D+01 E2 = -0.2146099006D+01 EUMP2 = -0.69015827986687D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.19D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-04 Max=4.71D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=2.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.39D-05 Max=8.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.35D-05 Max=4.92D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=1.97D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.60D-06 Max=4.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.76D-07 Max=1.83D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=4.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.25D-08 Max=1.60D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=4.75D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.40D-09 Max=1.34D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.93D-09 Max=6.51D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.35D-10 Max=2.34D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.77D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.73D-11 Max=3.15D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.33D-11 Max=7.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745865 0.001796613 -0.001341999 2 6 0.000779130 -0.000963579 -0.000334904 3 6 -0.000151071 -0.000270075 -0.000188963 4 6 -0.000085119 -0.000250686 0.000332745 5 6 0.000078796 0.000210011 -0.000125359 6 6 -0.000092785 0.000171720 -0.000383197 7 6 -0.000095807 0.000093772 0.000692647 8 1 0.000142145 -0.000165485 0.000284377 9 1 0.000073121 0.000018834 -0.000104536 10 1 -0.000032525 0.000014436 -0.000119589 11 1 -0.000137002 0.000038990 -0.000018736 12 1 -0.000140390 0.000066777 0.000157417 13 6 -0.001123178 -0.001479938 0.000149333 14 6 -0.000241567 0.000342339 0.000387409 15 6 0.000023757 0.000516615 0.000294514 16 6 0.000190635 0.000051947 -0.000153551 17 6 -0.000113308 0.000056232 -0.000054604 18 6 -0.000297620 -0.000397336 0.000274656 19 6 0.000215960 -0.000231251 -0.000453862 20 1 0.000220379 0.000167337 0.000254144 21 1 -0.000110482 0.000037242 0.000023645 22 1 -0.000147931 0.000011065 -0.000028096 23 1 -0.000083676 0.000026096 -0.000085804 24 1 0.000021212 -0.000035177 -0.000080199 25 1 0.000698337 0.000047268 0.000195343 26 8 0.000479354 0.000051837 -0.000215512 27 1 -0.000085083 0.000856594 -0.000131056 28 8 -0.001060103 -0.001618569 -0.001373998 29 1 0.000148694 0.000702727 0.001156303 30 1 0.000180262 0.000133645 0.000991431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796613 RMS 0.000512853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008165 RMS 0.000283917 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.83D-04 DEPred=-3.37D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.8639D+00 7.5950D-01 Trust test= 8.40D-01 RLast= 2.53D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00374 0.00547 0.00619 0.01031 0.01839 Eigenvalues --- 0.01905 0.01953 0.02775 0.02823 0.02830 Eigenvalues --- 0.02836 0.02837 0.02850 0.02851 0.02853 Eigenvalues --- 0.02858 0.02861 0.02866 0.02866 0.02867 Eigenvalues --- 0.02868 0.02869 0.02872 0.04568 0.05168 Eigenvalues --- 0.05482 0.06550 0.07882 0.08099 0.15705 Eigenvalues --- 0.15958 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16026 Eigenvalues --- 0.17169 0.17629 0.19813 0.20538 0.21982 Eigenvalues --- 0.21992 0.21996 0.22005 0.23270 0.23509 Eigenvalues --- 0.23886 0.24938 0.24969 0.30270 0.31128 Eigenvalues --- 0.31615 0.31750 0.32896 0.33217 0.33242 Eigenvalues --- 0.33250 0.33270 0.33290 0.33308 0.33334 Eigenvalues --- 0.33391 0.33444 0.33960 0.44358 0.44887 Eigenvalues --- 0.50390 0.50476 0.50499 0.50596 0.52527 Eigenvalues --- 0.56068 0.56124 0.56500 0.56720 0.56798 Eigenvalues --- 0.56941 0.56969 0.59256 0.60051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.66897266D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86213 0.14735 -0.00948 Iteration 1 RMS(Cart)= 0.02895593 RMS(Int)= 0.00025264 Iteration 2 RMS(Cart)= 0.00044811 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84083 0.00030 -0.00022 0.00348 0.00326 2.84409 R2 2.90893 -0.00020 -0.00100 0.00182 0.00081 2.90975 R3 2.72047 0.00051 -0.00054 0.00184 0.00130 2.72177 R4 2.07217 -0.00032 0.00031 -0.00224 -0.00193 2.07024 R5 2.64517 -0.00026 0.00037 -0.00130 -0.00092 2.64425 R6 2.64782 0.00045 -0.00004 0.00095 0.00092 2.64874 R7 2.63657 0.00004 0.00017 -0.00037 -0.00020 2.63637 R8 2.05711 -0.00016 0.00004 -0.00082 -0.00078 2.05633 R9 2.64014 -0.00048 0.00021 -0.00144 -0.00123 2.63890 R10 2.05517 -0.00011 0.00002 -0.00052 -0.00050 2.05466 R11 2.63988 -0.00021 0.00020 -0.00101 -0.00082 2.63906 R12 2.05491 -0.00012 0.00002 -0.00055 -0.00054 2.05437 R13 2.63822 -0.00051 0.00025 -0.00151 -0.00126 2.63697 R14 2.05538 -0.00012 0.00001 -0.00053 -0.00052 2.05486 R15 2.06032 -0.00014 0.00007 -0.00092 -0.00084 2.05947 R16 2.84188 -0.00048 -0.00047 0.00133 0.00087 2.84275 R17 2.09180 -0.00034 0.00004 -0.00155 -0.00151 2.09029 R18 2.68668 0.00027 -0.00027 0.00189 0.00162 2.68830 R19 2.64525 -0.00016 0.00012 -0.00034 -0.00021 2.64504 R20 2.64579 0.00005 0.00010 -0.00022 -0.00012 2.64567 R21 2.63726 -0.00011 0.00020 -0.00071 -0.00051 2.63675 R22 2.05752 -0.00006 0.00012 -0.00081 -0.00069 2.05683 R23 2.64030 -0.00032 0.00027 -0.00135 -0.00108 2.63922 R24 2.05559 -0.00011 0.00001 -0.00045 -0.00045 2.05514 R25 2.64106 -0.00032 0.00025 -0.00131 -0.00106 2.64000 R26 2.05547 -0.00015 0.00001 -0.00058 -0.00057 2.05490 R27 2.63809 -0.00037 0.00013 -0.00087 -0.00074 2.63735 R28 2.05571 -0.00008 0.00003 -0.00049 -0.00045 2.05525 R29 2.05364 -0.00018 0.00025 -0.00152 -0.00127 2.05237 R30 1.84785 0.00062 -0.00005 0.00107 0.00103 1.84888 R31 1.84162 0.00016 0.00004 -0.00008 -0.00005 1.84158 A1 1.96053 -0.00032 -0.00135 0.00284 0.00148 1.96201 A2 1.98243 0.00064 0.00140 0.00005 0.00144 1.98387 A3 1.92887 -0.00046 -0.00006 -0.00379 -0.00386 1.92501 A4 1.90592 -0.00084 -0.00002 -0.00976 -0.00978 1.89614 A5 1.86367 0.00063 0.00045 0.00421 0.00468 1.86835 A6 1.81322 0.00040 -0.00039 0.00694 0.00657 1.81979 A7 2.10056 -0.00025 -0.00060 0.00087 0.00024 2.10080 A8 2.10375 0.00058 0.00043 0.00170 0.00212 2.10587 A9 2.07684 -0.00032 0.00010 -0.00186 -0.00176 2.07508 A10 2.10382 0.00014 -0.00007 0.00119 0.00113 2.10495 A11 2.08310 -0.00004 0.00008 -0.00044 -0.00036 2.08274 A12 2.09620 -0.00010 -0.00001 -0.00072 -0.00074 2.09546 A13 2.09638 0.00003 0.00000 0.00001 0.00001 2.09639 A14 2.09114 -0.00002 -0.00010 0.00029 0.00019 2.09133 A15 2.09565 -0.00001 0.00010 -0.00028 -0.00019 2.09547 A16 2.09035 -0.00003 -0.00003 -0.00044 -0.00047 2.08988 A17 2.09726 0.00001 0.00003 0.00017 0.00020 2.09746 A18 2.09557 0.00002 0.00000 0.00027 0.00027 2.09583 A19 2.09385 0.00014 0.00008 0.00039 0.00047 2.09432 A20 2.09649 -0.00005 0.00004 -0.00029 -0.00026 2.09623 A21 2.09283 -0.00009 -0.00011 -0.00010 -0.00022 2.09261 A22 2.10506 0.00005 -0.00009 0.00072 0.00064 2.10570 A23 2.10335 0.00028 0.00009 0.00188 0.00196 2.10531 A24 2.07478 -0.00032 0.00000 -0.00260 -0.00260 2.07218 A25 1.93113 0.00025 -0.00233 0.00887 0.00654 1.93767 A26 1.88342 0.00001 0.00073 -0.00208 -0.00134 1.88208 A27 1.89808 -0.00070 0.00039 -0.00859 -0.00821 1.88987 A28 1.91396 -0.00041 0.00040 -0.00536 -0.00496 1.90900 A29 1.91538 0.00022 0.00135 -0.00135 0.00001 1.91540 A30 1.92161 0.00064 -0.00056 0.00861 0.00805 1.92966 A31 2.10669 -0.00042 -0.00030 -0.00020 -0.00050 2.10619 A32 2.08788 0.00046 0.00006 0.00170 0.00176 2.08964 A33 2.08583 -0.00003 0.00026 -0.00112 -0.00086 2.08497 A34 2.09944 0.00001 -0.00022 0.00109 0.00086 2.10030 A35 2.08952 -0.00001 -0.00002 0.00001 -0.00002 2.08950 A36 2.09423 0.00000 0.00025 -0.00108 -0.00084 2.09339 A37 2.09614 -0.00003 0.00000 -0.00016 -0.00016 2.09598 A38 2.09142 -0.00003 -0.00007 0.00003 -0.00004 2.09137 A39 2.09563 0.00006 0.00006 0.00014 0.00020 2.09583 A40 2.08997 -0.00001 0.00014 -0.00076 -0.00062 2.08936 A41 2.09619 0.00001 -0.00001 0.00020 0.00019 2.09638 A42 2.09694 0.00000 -0.00013 0.00055 0.00042 2.09737 A43 2.09809 0.00020 -0.00018 0.00143 0.00125 2.09933 A44 2.09391 -0.00001 0.00008 -0.00010 -0.00003 2.09388 A45 2.09119 -0.00019 0.00010 -0.00132 -0.00122 2.08997 A46 2.09683 -0.00014 0.00000 -0.00047 -0.00047 2.09636 A47 2.07663 0.00018 -0.00007 0.00123 0.00116 2.07778 A48 2.10904 -0.00004 0.00007 -0.00069 -0.00062 2.10841 A49 1.82157 0.00012 0.00100 0.00120 0.00220 1.82376 A50 1.87470 -0.00018 0.00107 -0.00357 -0.00250 1.87220 D1 1.82935 0.00048 -0.00552 0.02680 0.02129 1.85064 D2 -1.24305 0.00034 -0.00448 0.01475 0.01026 -1.23280 D3 -2.27984 -0.00040 -0.00554 0.01595 0.01042 -2.26942 D4 0.93094 -0.00054 -0.00450 0.00389 -0.00061 0.93033 D5 -0.25004 0.00020 -0.00517 0.02219 0.01702 -0.23302 D6 2.96074 0.00006 -0.00413 0.01013 0.00599 2.96673 D7 -1.09187 0.00041 0.00413 0.01655 0.02068 -1.07119 D8 1.00214 0.00005 0.00369 0.01395 0.01764 1.01978 D9 3.08634 0.00043 0.00366 0.01822 0.02190 3.10823 D10 2.97568 0.00046 0.00331 0.02194 0.02524 3.00092 D11 -1.21350 0.00010 0.00287 0.01934 0.02220 -1.19130 D12 0.87070 0.00048 0.00284 0.02361 0.02646 0.89716 D13 1.02531 0.00007 0.00354 0.01636 0.01991 1.04522 D14 3.11931 -0.00029 0.00311 0.01376 0.01687 3.13619 D15 -1.07967 0.00009 0.00308 0.01804 0.02113 -1.05854 D16 -0.97920 0.00101 -0.00395 0.05354 0.04959 -0.92961 D17 1.22394 0.00040 -0.00470 0.04957 0.04488 1.26882 D18 -3.07578 0.00096 -0.00438 0.05363 0.04923 -3.02655 D19 -3.08011 -0.00022 0.00025 -0.00930 -0.00904 -3.08915 D20 0.04934 -0.00006 0.00083 -0.00578 -0.00494 0.04440 D21 -0.00665 -0.00004 -0.00076 0.00271 0.00195 -0.00470 D22 3.12281 0.00011 -0.00018 0.00623 0.00604 3.12885 D23 3.08545 0.00019 -0.00042 0.00922 0.00880 3.09425 D24 -0.05708 0.00020 -0.00057 0.01043 0.00986 -0.04722 D25 0.01212 0.00004 0.00064 -0.00278 -0.00214 0.00997 D26 -3.13041 0.00005 0.00048 -0.00157 -0.00109 -3.13150 D27 0.00150 0.00000 0.00036 -0.00131 -0.00095 0.00055 D28 3.13869 0.00009 0.00031 0.00184 0.00215 3.14084 D29 -3.12786 -0.00015 -0.00022 -0.00486 -0.00508 -3.13294 D30 0.00933 -0.00006 -0.00027 -0.00170 -0.00197 0.00735 D31 -0.00168 0.00004 0.00017 -0.00005 0.00012 -0.00156 D32 -3.13937 0.00002 -0.00020 0.00127 0.00107 -3.13831 D33 -3.13886 -0.00005 0.00022 -0.00321 -0.00299 3.14134 D34 0.00664 -0.00007 -0.00015 -0.00190 -0.00205 0.00459 D35 0.00710 -0.00003 -0.00029 -0.00002 -0.00031 0.00679 D36 -3.14067 -0.00004 -0.00005 -0.00043 -0.00048 -3.14116 D37 -3.13839 -0.00002 0.00008 -0.00133 -0.00125 -3.13964 D38 -0.00298 -0.00003 0.00032 -0.00174 -0.00142 -0.00440 D39 -0.01242 -0.00001 -0.00012 0.00145 0.00133 -0.01109 D40 3.13009 -0.00002 0.00003 0.00026 0.00029 3.13038 D41 3.13534 0.00000 -0.00035 0.00186 0.00150 3.13684 D42 -0.00533 -0.00001 -0.00020 0.00066 0.00046 -0.00487 D43 1.61792 0.00005 -0.00191 -0.01343 -0.01534 1.60257 D44 -1.44322 -0.00004 -0.00229 -0.01891 -0.02120 -1.46443 D45 -0.45769 0.00015 -0.00163 -0.01296 -0.01459 -0.47228 D46 2.76436 0.00006 -0.00200 -0.01844 -0.02045 2.74391 D47 -2.57062 -0.00052 -0.00206 -0.01935 -0.02140 -2.59203 D48 0.65142 -0.00061 -0.00243 -0.02484 -0.02726 0.62416 D49 -0.63715 0.00037 0.01392 -0.02174 -0.00781 -0.64496 D50 -2.75182 0.00037 0.01572 -0.02643 -0.01071 -2.76253 D51 1.42305 0.00034 0.01471 -0.02439 -0.00970 1.41335 D52 -3.05984 -0.00023 -0.00021 -0.00890 -0.00911 -3.06895 D53 0.07860 -0.00009 -0.00012 -0.00389 -0.00400 0.07460 D54 0.00139 -0.00012 0.00016 -0.00330 -0.00314 -0.00175 D55 3.13983 0.00002 0.00025 0.00171 0.00196 -3.14139 D56 3.06360 0.00021 0.00011 0.00933 0.00945 3.07305 D57 -0.11761 0.00024 0.00002 0.01134 0.01136 -0.10625 D58 0.00150 0.00015 -0.00023 0.00388 0.00364 0.00514 D59 3.10347 0.00017 -0.00033 0.00588 0.00555 3.10902 D60 0.00321 0.00003 -0.00010 0.00098 0.00088 0.00409 D61 -3.14006 0.00009 -0.00016 0.00332 0.00316 -3.13690 D62 -3.13522 -0.00012 -0.00020 -0.00405 -0.00424 -3.13946 D63 0.00469 -0.00006 -0.00025 -0.00170 -0.00196 0.00274 D64 -0.01067 0.00005 0.00012 0.00079 0.00090 -0.00976 D65 -3.13905 0.00003 -0.00001 0.00113 0.00112 -3.13793 D66 3.13261 -0.00001 0.00017 -0.00156 -0.00139 3.13122 D67 0.00423 -0.00003 0.00004 -0.00122 -0.00118 0.00305 D68 0.01357 -0.00002 -0.00019 -0.00019 -0.00038 0.01319 D69 -3.12729 -0.00007 0.00029 -0.00262 -0.00233 -3.12962 D70 -3.14124 -0.00001 -0.00006 -0.00054 -0.00060 3.14135 D71 0.00109 -0.00005 0.00042 -0.00296 -0.00254 -0.00146 D72 -0.00900 -0.00007 0.00025 -0.00215 -0.00190 -0.01091 D73 -3.11023 -0.00010 0.00035 -0.00424 -0.00389 -3.11412 D74 3.13186 -0.00003 -0.00023 0.00027 0.00004 3.13190 D75 0.03063 -0.00006 -0.00012 -0.00182 -0.00194 0.02869 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.118450 0.001800 NO RMS Displacement 0.028942 0.001200 NO Predicted change in Energy=-1.254139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360735 0.063748 -0.216972 2 6 0 0.043659 0.019658 1.232036 3 6 0 1.272211 0.550834 1.640065 4 6 0 1.679665 0.457081 2.971049 5 6 0 0.861040 -0.171367 3.911779 6 6 0 -0.367625 -0.703809 3.515307 7 6 0 -0.769310 -0.613833 2.181981 8 1 0 -1.727353 -1.045704 1.893254 9 1 0 -1.009929 -1.194057 4.242981 10 1 0 1.176184 -0.242286 4.949805 11 1 0 2.637181 0.873644 3.274068 12 1 0 1.914386 1.033586 0.906129 13 6 0 -0.263631 -1.314869 -0.895857 14 6 0 1.149984 -1.828846 -0.873779 15 6 0 1.598680 -2.639740 0.175155 16 6 0 2.933646 -3.041336 0.234094 17 6 0 3.832476 -2.631252 -0.753062 18 6 0 3.386311 -1.827524 -1.805036 19 6 0 2.052366 -1.421411 -1.863617 20 1 0 1.690596 -0.817735 -2.690803 21 1 0 4.080165 -1.514970 -2.582042 22 1 0 4.872175 -2.946803 -0.709352 23 1 0 3.272341 -3.675019 1.050463 24 1 0 0.900711 -2.959114 0.946850 25 1 0 -0.916763 -2.013157 -0.339669 26 8 0 -0.705641 -1.181780 -2.241468 27 1 0 -1.442334 -0.539638 -2.194839 28 8 0 -1.683760 0.590748 -0.432233 29 1 0 -2.293580 0.080653 0.131336 30 1 0 0.294250 0.742812 -0.773784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505026 0.000000 3 C 2.520387 1.399277 0.000000 4 C 3.805446 2.427349 1.395109 0.000000 5 C 4.312146 2.808136 2.418951 1.396448 0.000000 6 C 3.810394 2.430203 2.789216 2.415633 1.396532 7 C 2.526070 1.401651 2.412039 2.786928 2.417854 8 H 2.748014 2.169951 3.407407 3.876568 3.396864 9 H 4.679179 3.413055 3.876594 3.402644 2.157803 10 H 5.399200 3.895258 3.404797 2.158259 1.087126 11 H 4.672344 3.409625 2.153443 1.087282 2.157174 12 H 2.716270 2.152646 1.088164 2.156698 3.405199 13 C 1.539772 2.530477 3.502935 4.676448 5.068120 14 C 2.509099 3.012537 3.463701 4.504301 5.072700 15 C 3.361833 3.256913 3.525947 4.172995 4.538649 16 C 4.549500 4.326383 4.200095 4.615442 5.104682 17 C 5.013325 5.032203 4.733675 5.295412 6.053197 18 C 4.487673 4.879468 4.689853 5.562647 6.465433 19 C 3.277223 3.961647 4.095628 5.200156 6.028023 20 H 3.332388 4.336161 4.561188 5.803606 6.685809 21 H 5.273281 5.761567 5.475247 6.363034 7.371413 22 H 6.057161 5.990279 5.541928 5.943391 6.719158 23 H 5.365074 4.909990 4.712323 4.826958 5.126117 24 H 3.476121 3.112707 3.596983 4.046546 4.069878 25 H 2.153545 2.743174 3.909604 4.878972 4.962618 26 O 2.401850 3.751018 4.688299 5.962037 6.429454 27 H 2.333643 3.776832 4.823315 6.117739 6.536967 28 O 1.440299 2.465748 3.610232 4.786734 5.091883 29 H 1.964051 2.584172 3.900282 4.898198 4.930202 30 H 1.095524 2.146872 2.611499 4.003097 4.807439 6 7 8 9 10 6 C 0.000000 7 C 1.395423 0.000000 8 H 2.144017 1.089827 0.000000 9 H 1.087385 2.154595 2.461285 0.000000 10 H 2.157344 3.403504 4.291680 2.486877 0.000000 11 H 3.402266 3.874200 4.963839 4.302975 2.487550 12 H 3.877361 3.397648 4.308147 4.964735 4.303963 13 C 4.454501 3.196913 3.161339 5.194152 6.115167 14 C 4.778381 3.807574 4.068028 5.590118 6.035892 15 C 4.332529 3.706620 4.068822 5.044012 5.359438 16 C 5.208530 4.837243 5.334816 5.919070 5.758583 17 C 6.290855 5.819011 6.358352 7.104566 6.729467 18 C 6.607634 5.885452 6.359099 7.503780 7.281862 19 C 5.941728 4.998090 5.342425 6.835194 6.969988 20 H 6.539500 5.462302 5.722580 7.450625 7.679495 21 H 7.590684 6.857505 7.346818 8.520151 8.171997 22 H 7.094665 6.754917 7.344487 7.886499 7.280165 23 H 5.305931 5.194819 5.711439 5.889413 5.601999 24 H 3.645826 3.132868 3.385784 4.198863 4.845687 25 H 4.108136 2.887658 2.564949 4.656209 5.957763 26 O 5.786465 4.460216 4.261260 6.491597 7.492551 27 H 5.812721 4.428885 4.129145 6.485427 7.615182 28 O 4.357885 3.020157 2.843900 5.049476 6.151387 29 H 3.971894 2.647802 2.166482 4.492023 5.946528 30 H 4.574614 3.421723 3.794569 5.533559 5.874325 11 12 13 14 15 11 H 0.000000 12 H 2.480957 0.000000 13 C 5.531055 3.675072 0.000000 14 C 5.169124 3.456284 1.504316 0.000000 15 C 4.798502 3.758633 2.523995 1.399693 0.000000 16 C 4.965521 4.253882 3.805267 2.424658 1.395309 17 C 5.470905 4.456795 4.304805 2.802533 2.418988 18 C 5.801276 4.207485 3.796248 2.422478 2.788633 19 C 5.657304 3.703720 2.512320 1.400027 2.418004 20 H 6.271879 4.051591 2.699626 2.148530 3.397332 21 H 6.487041 4.832502 4.663885 3.406265 3.876210 22 H 5.954716 5.215534 5.392077 3.889932 3.404762 23 H 5.102762 4.902636 4.675636 3.408147 2.153860 24 H 4.808461 4.119569 2.730348 2.157390 1.088427 25 H 5.832944 4.341666 1.106134 2.142589 2.642935 26 O 6.769074 4.656153 1.422588 2.394287 3.643571 27 H 6.967694 4.833075 1.917727 3.182353 4.390338 28 O 5.699757 3.864450 2.421381 3.752266 4.645362 29 H 5.900678 4.383534 2.668951 4.063813 4.748910 30 H 4.678840 2.351914 2.135459 2.712140 3.747490 16 17 18 19 20 16 C 0.000000 17 C 1.396618 0.000000 18 C 2.415843 1.397029 0.000000 19 C 2.793063 2.421949 1.395625 0.000000 20 H 3.878736 3.410473 2.163262 1.086066 0.000000 21 H 3.402193 2.156989 1.087594 2.153336 2.491587 22 H 2.157990 1.087409 2.158959 3.407414 4.310629 23 H 1.087533 2.157754 3.402955 3.880587 4.966192 24 H 2.155830 3.404767 3.877058 3.404344 4.294408 25 H 4.026413 4.807099 4.549528 3.389441 3.708799 26 O 4.778155 4.991074 4.165516 2.794064 2.465032 27 H 5.595303 5.854672 5.012625 3.619415 3.184113 28 O 5.912399 6.396332 5.782581 4.478424 4.297818 29 H 6.089439 6.757599 6.296971 5.012313 4.964397 30 H 4.722499 4.889149 4.151018 2.993755 2.839023 21 22 23 24 25 21 H 0.000000 22 H 2.486844 0.000000 23 H 4.302729 2.487310 0.000000 24 H 4.964630 4.302985 2.479493 0.000000 25 H 5.499610 5.875386 4.716233 2.419334 0.000000 26 O 4.809463 6.047703 5.733881 3.988064 2.086289 27 H 5.621316 6.919114 6.526160 4.605859 2.426755 28 O 6.502196 7.454619 6.705080 4.602486 2.716095 29 H 7.108661 7.824340 6.777120 4.484277 2.549806 30 H 4.764507 5.880035 5.631531 4.127060 3.041443 26 27 28 29 30 26 O 0.000000 27 H 0.978385 0.000000 28 O 2.715125 2.107804 0.000000 29 H 3.121777 2.553521 0.974520 0.000000 30 H 2.618765 2.584531 2.013033 2.820383 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501076 1.536783 0.505063 2 6 0 -1.438643 0.368975 0.355757 3 6 0 -1.401059 -0.689730 1.269927 4 6 0 -2.224178 -1.803428 1.101161 5 6 0 -3.096348 -1.871551 0.012700 6 6 0 -3.142599 -0.819798 -0.904894 7 6 0 -2.313434 0.289862 -0.736538 8 1 0 -2.358926 1.093958 -1.470761 9 1 0 -3.819817 -0.866474 -1.754368 10 1 0 -3.740396 -2.737539 -0.118102 11 1 0 -2.184083 -2.619205 1.818852 12 1 0 -0.715960 -0.641156 2.113952 13 6 0 0.631749 1.517293 -0.537639 14 6 0 1.478466 0.282515 -0.391487 15 6 0 1.184202 -0.875530 -1.120514 16 6 0 1.920212 -2.043153 -0.915983 17 6 0 2.953783 -2.063921 0.023081 18 6 0 3.254494 -0.907832 0.747458 19 6 0 2.516868 0.259903 0.547280 20 1 0 2.759557 1.170463 1.087206 21 1 0 4.065780 -0.916138 1.471755 22 1 0 3.529847 -2.972698 0.180348 23 1 0 1.687324 -2.936926 -1.490143 24 1 0 0.377920 -0.862623 -1.851552 25 1 0 0.168098 1.527615 -1.541856 26 8 0 1.434572 2.675969 -0.346059 27 1 0 0.797617 3.377787 -0.103208 28 8 0 -1.158350 2.817044 0.446883 29 1 0 -1.682981 2.835851 -0.374152 30 1 0 -0.028375 1.520654 1.493226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7156527 0.4706891 0.3314353 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1060.2279094894 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002155 0.001553 0.001829 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.012585138 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 **** Warning!!: The largest alpha MO coefficient is 0.10282556D+02 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1272304920 words. Actual scratch disk usage= 1257213720 words. GetIJB would need an additional 55823985 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049985670D+00 E2= -0.2897916592D+00 alpha-beta T2 = 0.5396317621D+00 E2= -0.1566251538D+01 beta-beta T2 = 0.1049985670D+00 E2= -0.2897916592D+00 ANorm= 0.1322735384D+01 E2 = -0.2145834856D+01 EUMP2 = -0.69015841999453D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.18D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-04 Max=4.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.40D-05 Max=8.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=5.06D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.48D-06 Max=1.99D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.62D-06 Max=4.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.76D-07 Max=1.83D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.79D-07 Max=4.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.22D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=4.32D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.47D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.01D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.77D-10 Max=3.05D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.93D-10 Max=1.25D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.01D-10 Max=3.47D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.37D-11 Max=8.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201594 -0.000340074 0.000861058 2 6 -0.000386803 -0.000484402 -0.000613265 3 6 0.000022018 -0.000032666 -0.000281421 4 6 0.000062102 -0.000105537 0.000154520 5 6 0.000081203 0.000161931 0.000096386 6 6 -0.000053301 -0.000031635 -0.000040044 7 6 -0.000084615 0.000144520 0.000097771 8 1 -0.000155222 -0.000303236 -0.000099543 9 1 -0.000081891 -0.000034194 0.000022317 10 1 0.000030767 -0.000024828 0.000062865 11 1 0.000064869 0.000055046 -0.000036805 12 1 0.000104298 0.000089387 -0.000061389 13 6 0.000300458 0.000291922 -0.000468339 14 6 -0.000275595 0.000854106 -0.000300398 15 6 -0.000167564 0.000192526 0.000245587 16 6 -0.000016696 -0.000073685 0.000015025 17 6 0.000066602 0.000046991 -0.000095484 18 6 0.000041687 -0.000036547 0.000011845 19 6 0.000099762 -0.000235125 -0.000005094 20 1 -0.000046658 0.000226298 -0.000088042 21 1 0.000057490 0.000033405 -0.000108105 22 1 0.000056576 -0.000035516 -0.000042135 23 1 -0.000030992 -0.000002653 0.000095970 24 1 -0.000119477 -0.000078825 0.000122198 25 1 -0.000212110 -0.000046936 -0.000222497 26 8 0.000157316 -0.000954376 0.000167595 27 1 0.000088304 0.000137114 0.000440628 28 8 -0.000165323 -0.000386368 -0.000677168 29 1 0.000132847 0.000689872 0.000615411 30 1 0.000228354 0.000283484 0.000130553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954376 RMS 0.000270951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901474 RMS 0.000226148 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.40D-04 DEPred=-1.25D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.8639D+00 3.8121D-01 Trust test= 1.12D+00 RLast= 1.27D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.00533 0.00671 0.00779 0.01596 Eigenvalues --- 0.01910 0.01920 0.02746 0.02820 0.02831 Eigenvalues --- 0.02836 0.02838 0.02846 0.02851 0.02851 Eigenvalues --- 0.02858 0.02862 0.02865 0.02867 0.02867 Eigenvalues --- 0.02868 0.02871 0.02874 0.04632 0.05163 Eigenvalues --- 0.05478 0.06964 0.07888 0.08207 0.15852 Eigenvalues --- 0.15935 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16094 Eigenvalues --- 0.17546 0.18119 0.20371 0.21819 0.21973 Eigenvalues --- 0.21994 0.22002 0.22092 0.23304 0.23512 Eigenvalues --- 0.24733 0.24930 0.26331 0.30588 0.31542 Eigenvalues --- 0.31738 0.32100 0.33113 0.33220 0.33247 Eigenvalues --- 0.33250 0.33270 0.33291 0.33310 0.33350 Eigenvalues --- 0.33432 0.33674 0.34418 0.44270 0.45963 Eigenvalues --- 0.50398 0.50467 0.50494 0.50634 0.53133 Eigenvalues --- 0.56051 0.56125 0.56498 0.56717 0.56796 Eigenvalues --- 0.56925 0.56993 0.59291 0.60757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.34957540D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20065 -0.06913 -0.21634 0.08481 Iteration 1 RMS(Cart)= 0.03493960 RMS(Int)= 0.00041559 Iteration 2 RMS(Cart)= 0.00050546 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84409 -0.00076 0.00133 -0.00265 -0.00132 2.84276 R2 2.90975 -0.00018 0.00326 -0.00266 0.00060 2.91034 R3 2.72177 0.00015 0.00037 0.00161 0.00198 2.72375 R4 2.07024 0.00025 -0.00071 0.00028 -0.00043 2.06981 R5 2.64425 0.00009 -0.00065 -0.00018 -0.00082 2.64343 R6 2.64874 0.00018 -0.00001 0.00102 0.00101 2.64975 R7 2.63637 0.00019 -0.00039 0.00041 0.00003 2.63640 R8 2.05633 0.00014 -0.00021 0.00020 -0.00001 2.05632 R9 2.63890 0.00011 -0.00073 -0.00010 -0.00082 2.63808 R10 2.05466 0.00007 -0.00007 0.00002 -0.00006 2.05461 R11 2.63906 0.00026 -0.00062 0.00041 -0.00022 2.63885 R12 2.05437 0.00007 -0.00009 0.00002 -0.00007 2.05430 R13 2.63697 0.00008 -0.00075 -0.00021 -0.00095 2.63601 R14 2.05486 0.00008 -0.00007 0.00005 -0.00002 2.05484 R15 2.05947 0.00028 -0.00032 0.00075 0.00043 2.05991 R16 2.84275 -0.00062 0.00139 -0.00291 -0.00152 2.84122 R17 2.09029 0.00004 -0.00068 -0.00009 -0.00076 2.08953 R18 2.68830 -0.00073 0.00079 -0.00133 -0.00054 2.68776 R19 2.64504 0.00008 -0.00022 0.00008 -0.00014 2.64489 R20 2.64567 0.00014 -0.00034 0.00053 0.00019 2.64586 R21 2.63675 0.00010 -0.00047 0.00011 -0.00036 2.63639 R22 2.05683 0.00019 -0.00025 0.00039 0.00015 2.05698 R23 2.63922 0.00027 -0.00075 0.00028 -0.00047 2.63876 R24 2.05514 0.00006 -0.00004 0.00002 -0.00002 2.05512 R25 2.64000 0.00008 -0.00073 -0.00009 -0.00083 2.63918 R26 2.05490 0.00006 -0.00010 -0.00003 -0.00013 2.05478 R27 2.63735 0.00008 -0.00050 -0.00006 -0.00057 2.63678 R28 2.05525 0.00012 -0.00006 0.00024 0.00018 2.05543 R29 2.05237 0.00021 -0.00059 0.00028 -0.00031 2.05206 R30 1.84888 0.00004 0.00032 0.00082 0.00113 1.85001 R31 1.84158 -0.00009 -0.00012 -0.00002 -0.00014 1.84144 A1 1.96201 -0.00064 0.00134 -0.00299 -0.00165 1.96036 A2 1.98387 -0.00008 -0.00106 0.00041 -0.00065 1.98322 A3 1.92501 0.00023 -0.00211 0.00047 -0.00164 1.92337 A4 1.89614 0.00070 -0.00119 -0.00020 -0.00138 1.89476 A5 1.86835 0.00004 0.00156 0.00103 0.00260 1.87095 A6 1.81979 -0.00022 0.00159 0.00168 0.00328 1.82307 A7 2.10080 -0.00020 -0.00018 -0.00019 -0.00039 2.10041 A8 2.10587 0.00008 0.00102 0.00024 0.00124 2.10711 A9 2.07508 0.00012 -0.00060 0.00012 -0.00049 2.07459 A10 2.10495 -0.00006 0.00037 -0.00007 0.00031 2.10525 A11 2.08274 0.00007 -0.00006 0.00022 0.00016 2.08291 A12 2.09546 -0.00001 -0.00032 -0.00013 -0.00045 2.09502 A13 2.09639 0.00001 0.00003 0.00008 0.00010 2.09649 A14 2.09133 -0.00007 0.00004 -0.00037 -0.00034 2.09099 A15 2.09547 0.00006 -0.00006 0.00030 0.00023 2.09570 A16 2.08988 -0.00001 -0.00019 -0.00002 -0.00021 2.08967 A17 2.09746 0.00000 0.00008 -0.00001 0.00007 2.09753 A18 2.09583 0.00000 0.00010 0.00004 0.00014 2.09598 A19 2.09432 0.00003 0.00018 0.00019 0.00037 2.09469 A20 2.09623 0.00003 -0.00009 0.00018 0.00008 2.09632 A21 2.09261 -0.00006 -0.00009 -0.00037 -0.00046 2.09215 A22 2.10570 -0.00010 0.00022 -0.00030 -0.00008 2.10562 A23 2.10531 0.00007 0.00077 0.00074 0.00151 2.10681 A24 2.07218 0.00003 -0.00099 -0.00044 -0.00143 2.07075 A25 1.93767 -0.00090 0.00355 -0.00278 0.00080 1.93847 A26 1.88208 0.00004 -0.00086 -0.00101 -0.00186 1.88023 A27 1.88987 0.00085 -0.00074 0.00133 0.00059 1.89046 A28 1.90900 0.00044 -0.00282 0.00193 -0.00089 1.90811 A29 1.91540 0.00001 0.00005 0.00029 0.00035 1.91575 A30 1.92966 -0.00044 0.00083 0.00019 0.00100 1.93066 A31 2.10619 -0.00044 -0.00011 -0.00215 -0.00226 2.10393 A32 2.08964 0.00033 0.00092 0.00173 0.00265 2.09229 A33 2.08497 0.00011 -0.00065 0.00048 -0.00017 2.08480 A34 2.10030 -0.00011 0.00056 -0.00044 0.00012 2.10042 A35 2.08950 0.00006 0.00001 0.00028 0.00029 2.08978 A36 2.09339 0.00005 -0.00058 0.00015 -0.00043 2.09296 A37 2.09598 0.00002 -0.00008 0.00014 0.00006 2.09605 A38 2.09137 -0.00008 0.00005 -0.00060 -0.00055 2.09082 A39 2.09583 0.00006 0.00002 0.00046 0.00049 2.09631 A40 2.08936 0.00003 -0.00036 0.00006 -0.00030 2.08906 A41 2.09638 0.00002 0.00010 0.00014 0.00024 2.09662 A42 2.09737 -0.00004 0.00026 -0.00020 0.00006 2.09742 A43 2.09933 -0.00004 0.00059 0.00015 0.00074 2.10008 A44 2.09388 0.00004 -0.00010 0.00029 0.00019 2.09407 A45 2.08997 0.00000 -0.00050 -0.00044 -0.00093 2.08904 A46 2.09636 -0.00001 -0.00007 -0.00040 -0.00047 2.09589 A47 2.07778 0.00000 0.00042 0.00024 0.00066 2.07845 A48 2.10841 0.00001 -0.00031 0.00016 -0.00014 2.10827 A49 1.82376 -0.00085 0.00052 -0.00648 -0.00596 1.81780 A50 1.87220 0.00012 -0.00159 -0.00038 -0.00197 1.87022 D1 1.85064 -0.00016 0.00255 0.02757 0.03012 1.88076 D2 -1.23280 -0.00017 -0.00183 0.02419 0.02235 -1.21044 D3 -2.26942 0.00021 0.00120 0.02522 0.02642 -2.24299 D4 0.93033 0.00020 -0.00317 0.02183 0.01865 0.94899 D5 -0.23302 0.00004 0.00111 0.02791 0.02904 -0.20399 D6 2.96673 0.00004 -0.00326 0.02453 0.02127 2.98799 D7 -1.07119 -0.00008 -0.00589 -0.01304 -0.01893 -1.09012 D8 1.01978 -0.00006 -0.00777 -0.01295 -0.02071 0.99906 D9 3.10823 -0.00009 -0.00769 -0.01255 -0.02024 3.08800 D10 3.00092 -0.00006 -0.00459 -0.01124 -0.01584 2.98508 D11 -1.19130 -0.00003 -0.00646 -0.01115 -0.01762 -1.20891 D12 0.89716 -0.00006 -0.00638 -0.01075 -0.01714 0.88002 D13 1.04522 -0.00016 -0.00667 -0.01358 -0.02024 1.02497 D14 3.13619 -0.00013 -0.00854 -0.01349 -0.02202 3.11416 D15 -1.05854 -0.00016 -0.00846 -0.01309 -0.02155 -1.08009 D16 -0.92961 0.00069 0.01444 0.06246 0.07689 -0.85272 D17 1.26882 0.00035 0.01449 0.05866 0.07316 1.34198 D18 -3.02655 0.00059 0.01654 0.06056 0.07711 -2.94944 D19 -3.08915 -0.00004 -0.00266 -0.00490 -0.00755 -3.09670 D20 0.04440 -0.00001 -0.00146 -0.00244 -0.00389 0.04050 D21 -0.00470 -0.00004 0.00170 -0.00157 0.00013 -0.00457 D22 3.12885 -0.00001 0.00290 0.00089 0.00379 3.13264 D23 3.09425 0.00004 0.00266 0.00537 0.00802 3.10227 D24 -0.04722 0.00011 0.00281 0.00854 0.01135 -0.03587 D25 0.00997 0.00005 -0.00168 0.00204 0.00036 0.01034 D26 -3.13150 0.00012 -0.00154 0.00522 0.00369 -3.12781 D27 0.00055 -0.00001 -0.00082 -0.00047 -0.00129 -0.00074 D28 3.14084 0.00002 0.00058 0.00159 0.00217 -3.14018 D29 -3.13294 -0.00004 -0.00202 -0.00295 -0.00497 -3.13791 D30 0.00735 -0.00001 -0.00063 -0.00089 -0.00152 0.00584 D31 -0.00156 0.00005 -0.00011 0.00206 0.00195 0.00039 D32 -3.13831 0.00000 0.00069 0.00033 0.00102 -3.13729 D33 3.14134 0.00002 -0.00151 -0.00001 -0.00152 3.13982 D34 0.00459 -0.00003 -0.00071 -0.00173 -0.00245 0.00215 D35 0.00679 -0.00004 0.00013 -0.00159 -0.00145 0.00533 D36 -3.14116 -0.00005 0.00030 -0.00242 -0.00213 3.13990 D37 -3.13964 0.00001 -0.00066 0.00014 -0.00053 -3.14017 D38 -0.00440 0.00000 -0.00050 -0.00070 -0.00120 -0.00560 D39 -0.01109 -0.00001 0.00077 -0.00047 0.00030 -0.01079 D40 3.13038 -0.00008 0.00063 -0.00359 -0.00296 3.12742 D41 3.13684 0.00000 0.00061 0.00036 0.00097 3.13780 D42 -0.00487 -0.00007 0.00046 -0.00276 -0.00229 -0.00716 D43 1.60257 -0.00031 -0.00177 -0.02025 -0.02203 1.58054 D44 -1.46443 -0.00032 -0.00439 -0.02116 -0.02556 -1.48998 D45 -0.47228 -0.00008 -0.00116 -0.01853 -0.01967 -0.49195 D46 2.74391 -0.00010 -0.00378 -0.01943 -0.02319 2.72072 D47 -2.59203 0.00019 -0.00038 -0.02018 -0.02056 -2.61259 D48 0.62416 0.00017 -0.00300 -0.02108 -0.02408 0.60008 D49 -0.64496 -0.00023 0.00266 -0.01991 -0.01728 -0.66224 D50 -2.76253 0.00034 -0.00136 -0.01750 -0.01884 -2.78137 D51 1.41335 0.00007 0.00161 -0.02022 -0.01860 1.39475 D52 -3.06895 -0.00008 -0.00321 -0.00473 -0.00794 -3.07688 D53 0.07460 -0.00003 -0.00128 -0.00144 -0.00272 0.07187 D54 -0.00175 -0.00005 -0.00054 -0.00377 -0.00431 -0.00606 D55 -3.14139 0.00000 0.00139 -0.00049 0.00090 -3.14049 D56 3.07305 0.00006 0.00327 0.00515 0.00842 3.08147 D57 -0.10625 0.00007 0.00448 0.00526 0.00974 -0.09651 D58 0.00514 0.00006 0.00066 0.00437 0.00503 0.01017 D59 3.10902 0.00008 0.00187 0.00448 0.00635 3.11537 D60 0.00409 0.00001 0.00006 0.00099 0.00105 0.00514 D61 -3.13690 0.00001 0.00116 0.00150 0.00266 -3.13424 D62 -3.13946 -0.00004 -0.00187 -0.00230 -0.00418 3.13955 D63 0.00274 -0.00004 -0.00078 -0.00179 -0.00256 0.00017 D64 -0.00976 0.00003 0.00030 0.00121 0.00152 -0.00825 D65 -3.13793 0.00002 0.00055 0.00103 0.00158 -3.13635 D66 3.13122 0.00003 -0.00080 0.00070 -0.00010 3.13112 D67 0.00305 0.00002 -0.00055 0.00052 -0.00003 0.00302 D68 0.01319 -0.00002 -0.00018 -0.00060 -0.00078 0.01240 D69 -3.12962 -0.00002 -0.00070 -0.00167 -0.00237 -3.13199 D70 3.14135 -0.00001 -0.00042 -0.00042 -0.00084 3.14050 D71 -0.00146 -0.00001 -0.00095 -0.00148 -0.00243 -0.00389 D72 -0.01091 -0.00003 -0.00031 -0.00220 -0.00251 -0.01342 D73 -3.11412 -0.00004 -0.00156 -0.00231 -0.00387 -3.11799 D74 3.13190 -0.00002 0.00022 -0.00114 -0.00093 3.13097 D75 0.02869 -0.00004 -0.00103 -0.00125 -0.00229 0.02640 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.119903 0.001800 NO RMS Displacement 0.034973 0.001200 NO Predicted change in Energy=-8.559747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343554 0.068521 -0.213798 2 6 0 0.045751 0.017535 1.238384 3 6 0 1.259057 0.568044 1.664513 4 6 0 1.650482 0.476951 3.000497 5 6 0 0.830070 -0.166910 3.928514 6 6 0 -0.383439 -0.719634 3.513936 7 6 0 -0.768885 -0.632937 2.176135 8 1 0 -1.714352 -1.083831 1.874460 9 1 0 -1.026533 -1.223903 4.231242 10 1 0 1.132247 -0.234947 4.970541 11 1 0 2.595719 0.910737 3.317471 12 1 0 1.901206 1.067217 0.941632 13 6 0 -0.252339 -1.310898 -0.892588 14 6 0 1.159768 -1.826985 -0.880222 15 6 0 1.619432 -2.616183 0.180347 16 6 0 2.951410 -3.028587 0.226318 17 6 0 3.836857 -2.650141 -0.784926 18 6 0 3.380307 -1.865836 -1.846482 19 6 0 2.049839 -1.447886 -1.892355 20 1 0 1.681357 -0.856250 -2.725045 21 1 0 4.063859 -1.575858 -2.641300 22 1 0 4.873921 -2.975313 -0.752181 23 1 0 3.297374 -3.647365 1.051017 24 1 0 0.931224 -2.914450 0.969175 25 1 0 -0.901261 -2.006870 -0.329416 26 8 0 -0.704618 -1.179420 -2.234639 27 1 0 -1.450911 -0.548625 -2.175008 28 8 0 -1.662132 0.604880 -0.439961 29 1 0 -2.268098 0.144102 0.168346 30 1 0 0.323607 0.743354 -0.760763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504325 0.000000 3 C 2.519114 1.398840 0.000000 4 C 3.804562 2.427193 1.395122 0.000000 5 C 4.311795 2.808198 2.418654 1.396012 0.000000 6 C 3.810352 2.430176 2.788597 2.415010 1.396419 7 C 2.526803 1.402185 2.411775 2.786532 2.417575 8 H 2.750968 2.171535 3.407921 3.876353 3.396170 9 H 4.679231 3.412939 3.875963 3.402065 2.157743 10 H 5.398838 3.895281 3.404511 2.157878 1.087088 11 H 4.671029 3.409215 2.153224 1.087251 2.156899 12 H 2.715026 2.152350 1.088158 2.156433 3.404684 13 C 1.540088 2.528761 3.514755 4.687562 5.071819 14 C 2.509391 3.021883 3.495954 4.539703 5.097891 15 C 3.349074 3.245363 3.531560 4.185891 4.546514 16 C 4.543410 4.329664 4.227081 4.655887 5.137659 17 C 5.019278 5.057941 4.795990 5.374790 6.117493 18 C 4.502726 4.917596 4.769755 5.654569 6.537633 19 C 3.293232 3.995668 4.164207 5.272996 6.083688 20 H 3.355865 4.375783 4.634131 5.878794 6.743125 21 H 5.293585 5.808274 5.568057 6.470571 7.456875 22 H 6.064391 6.019196 5.609192 6.032519 6.793289 23 H 5.353871 4.903025 4.722371 4.850022 5.145984 24 H 3.452912 3.074585 3.566333 4.018110 4.039419 25 H 2.152127 2.730027 3.908056 4.875354 4.951054 26 O 2.402399 3.749353 4.702449 5.974672 6.431555 27 H 2.335263 3.769852 4.830403 6.120155 6.526988 28 O 1.441346 2.465499 3.600488 4.777712 5.088252 29 H 1.963572 2.552431 3.854745 4.846353 4.882033 30 H 1.095296 2.144902 2.605333 3.997329 4.803582 6 7 8 9 10 6 C 0.000000 7 C 1.394917 0.000000 8 H 2.142860 1.090056 0.000000 9 H 1.087375 2.153853 2.459092 0.000000 10 H 2.157296 3.403146 4.290624 2.486952 0.000000 11 H 3.401778 3.873775 4.963597 4.302601 2.487364 12 H 3.876750 3.397633 4.309227 4.964114 4.303375 13 C 4.447947 3.184888 3.137769 5.182719 6.119724 14 C 4.787101 3.806149 4.049829 5.592019 6.063560 15 C 4.326801 3.690595 4.041316 5.034811 5.371554 16 C 5.221199 4.835444 5.316746 5.926241 5.798399 17 C 6.325976 5.835225 6.351503 7.130825 6.802461 18 C 6.649334 5.909085 6.357082 7.534656 7.361071 19 C 5.973205 5.016170 5.337656 6.856579 7.029406 20 H 6.573198 5.484079 5.721720 7.473805 7.740128 21 H 7.641892 6.888555 7.349959 8.559661 8.266348 22 H 7.136364 6.775177 7.340456 7.919426 7.366090 23 H 5.309046 5.185280 5.689215 5.889242 5.629835 24 H 3.608514 3.090700 3.342122 4.163153 4.819863 25 H 4.086131 2.860595 2.523923 4.629074 5.946798 26 O 5.775870 4.444964 4.232422 6.474042 7.495380 27 H 5.790753 4.405079 4.093169 6.455705 7.604602 28 O 4.361501 3.028868 2.865487 5.056537 6.147146 29 H 3.935855 2.623481 2.173771 4.463188 5.896364 30 H 4.573105 3.422438 3.799510 5.532909 5.870163 11 12 13 14 15 11 H 0.000000 12 H 2.480211 0.000000 13 C 5.547223 3.695612 0.000000 14 C 5.213223 3.499327 1.503511 0.000000 15 C 4.820150 3.771788 2.521603 1.399618 0.000000 16 C 5.019962 4.288381 3.803474 2.424512 1.395119 17 C 5.572247 4.532824 4.304264 2.802405 2.418653 18 C 5.915348 4.308610 3.796576 2.421975 2.787784 19 C 5.744857 3.792008 2.513628 1.400128 2.417905 20 H 6.361627 4.146394 2.702551 2.148896 3.397426 21 H 6.621597 4.949779 4.664521 3.405614 3.875461 22 H 6.070721 5.296044 5.391524 3.889728 3.404451 23 H 5.138622 4.918185 4.673023 3.407760 2.153345 24 H 4.787181 4.098207 2.727336 2.157563 1.088504 25 H 5.834474 4.349643 1.105730 2.140931 2.642917 26 O 6.788733 4.682563 1.422302 2.393683 3.646594 27 H 6.976552 4.853976 1.913697 3.182188 4.387425 28 O 5.686927 3.849667 2.421279 3.751122 4.639901 29 H 5.844778 4.339725 2.702941 4.090837 4.767830 30 H 4.671455 2.343470 2.137531 2.705564 3.721738 16 17 18 19 20 16 C 0.000000 17 C 1.396371 0.000000 18 C 2.415044 1.396592 0.000000 19 C 2.792887 2.421827 1.395325 0.000000 20 H 3.878482 3.410027 2.162770 1.085903 0.000000 21 H 3.401646 2.156789 1.087689 2.152573 2.490214 22 H 2.157857 1.087341 2.158544 3.407120 4.309883 23 H 1.087523 2.157820 3.402384 3.880398 4.965932 24 H 2.155462 3.404326 3.876277 3.404477 4.294898 25 H 4.024403 4.803233 4.544580 3.385887 3.705790 26 O 4.779358 4.988956 4.160342 2.788595 2.457196 27 H 5.594373 5.857404 5.018331 3.625440 3.195039 28 O 5.910227 6.399456 5.788690 4.483529 4.305279 29 H 6.108403 6.781372 6.324861 5.042371 4.997060 30 H 4.701831 4.884600 4.162941 3.010301 2.874130 21 22 23 24 25 21 H 0.000000 22 H 2.486654 0.000000 23 H 4.302539 2.487705 0.000000 24 H 4.963946 4.302515 2.478413 0.000000 25 H 5.493905 5.871059 4.714377 2.422404 0.000000 26 O 4.802177 6.045081 5.736046 3.993836 2.086436 27 H 5.628971 6.922193 6.523468 4.599737 2.415534 28 O 6.510644 7.458904 6.700844 4.593130 2.722569 29 H 7.137650 7.847711 6.791820 4.497970 2.596670 30 H 4.785880 5.876556 5.603949 4.091627 3.041396 26 27 28 29 30 26 O 0.000000 27 H 0.978985 0.000000 28 O 2.705814 2.094177 0.000000 29 H 3.157613 2.576621 0.974448 0.000000 30 H 2.631847 2.611171 2.016246 2.817673 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495171 1.526623 0.507636 2 6 0 -1.442837 0.369000 0.350062 3 6 0 -1.438401 -0.679078 1.276490 4 6 0 -2.277144 -1.780956 1.106955 5 6 0 -3.133099 -1.847010 0.006125 6 6 0 -3.145876 -0.806039 -0.924575 7 6 0 -2.301168 0.291157 -0.755981 8 1 0 -2.319880 1.084706 -1.503076 9 1 0 -3.808988 -0.851821 -1.785139 10 1 0 -3.789944 -2.703265 -0.124800 11 1 0 -2.263787 -2.587520 1.835921 12 1 0 -0.769277 -0.630611 2.133235 13 6 0 0.636086 1.502833 -0.537143 14 6 0 1.486779 0.272542 -0.384664 15 6 0 1.176912 -0.898022 -1.086583 16 6 0 1.922420 -2.059688 -0.883837 17 6 0 2.980562 -2.062488 0.027306 18 6 0 3.294610 -0.894994 0.726449 19 6 0 2.547504 0.266844 0.529222 20 1 0 2.798486 1.184717 1.052388 21 1 0 4.123542 -0.889483 1.430656 22 1 0 3.565049 -2.966207 0.182158 23 1 0 1.678197 -2.962324 -1.439093 24 1 0 0.353880 -0.898537 -1.798945 25 1 0 0.168908 1.502802 -1.539333 26 8 0 1.435280 2.665513 -0.357123 27 1 0 0.790025 3.367464 -0.135036 28 8 0 -1.141608 2.813788 0.454719 29 1 0 -1.718749 2.813526 -0.330429 30 1 0 -0.023900 1.497797 1.495941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211301 0.4648227 0.3291881 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1059.3638519930 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001921 0.000751 0.001674 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.012770925 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 **** Warning!!: The largest alpha MO coefficient is 0.10183595D+02 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1271748080 words. Actual scratch disk usage= 1256618480 words. GetIJB would need an additional 55822265 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049809738D+00 E2= -0.2897924313D+00 alpha-beta T2 = 0.5395142309D+00 E2= -0.1566190298D+01 beta-beta T2 = 0.1049809738D+00 E2= -0.2897924313D+00 ANorm= 0.1322677655D+01 E2 = -0.2145775161D+01 EUMP2 = -0.69015854608650D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.18D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-04 Max=4.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.41D-05 Max=8.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=5.00D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.55D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.62D-06 Max=4.33D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.70D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-07 Max=4.18D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.19D-08 Max=1.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=4.40D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.65D-09 Max=1.45D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.16D-09 Max=9.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.20D-10 Max=3.18D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.00D-10 Max=1.18D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.00D-10 Max=3.36D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.34D-11 Max=7.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071378 -0.000543659 0.000529328 2 6 -0.000597680 -0.000173673 -0.000379884 3 6 0.000248940 0.000288478 -0.000081962 4 6 0.000233244 0.000171684 0.000020716 5 6 0.000060610 0.000018560 0.000313746 6 6 -0.000039271 -0.000181667 0.000359671 7 6 -0.000279722 0.000131007 -0.000333442 8 1 -0.000063754 -0.000233145 -0.000316611 9 1 -0.000083841 -0.000002658 0.000056005 10 1 0.000035068 -0.000048689 0.000081842 11 1 0.000113667 -0.000012443 -0.000019580 12 1 0.000106577 -0.000016898 -0.000082014 13 6 0.000048705 0.000420406 -0.000344245 14 6 0.000085089 0.000826991 -0.000335726 15 6 -0.000157201 -0.000222295 0.000265789 16 6 -0.000056909 -0.000239747 0.000199355 17 6 0.000275397 -0.000040705 -0.000006740 18 6 0.000329160 0.000263434 -0.000300582 19 6 -0.000264175 -0.000164416 0.000217666 20 1 -0.000166916 0.000123755 -0.000178640 21 1 0.000063249 -0.000029759 -0.000056133 22 1 0.000105150 -0.000045293 -0.000024023 23 1 0.000044179 0.000029329 0.000117268 24 1 -0.000060244 -0.000035427 0.000065111 25 1 -0.000404292 -0.000255926 -0.000443020 26 8 -0.000353118 -0.000585246 0.000711296 27 1 0.000454692 0.000041585 -0.000118346 28 8 0.000141169 -0.000546054 0.000010745 29 1 0.000025404 0.000747763 0.000358177 30 1 0.000085446 0.000314709 -0.000285766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826991 RMS 0.000275013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888730 RMS 0.000228232 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.26D-04 DEPred=-8.56D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.8639D+00 5.1357D-01 Trust test= 1.47D+00 RLast= 1.71D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00470 0.00647 0.00737 0.01580 Eigenvalues --- 0.01908 0.01940 0.02784 0.02819 0.02832 Eigenvalues --- 0.02835 0.02836 0.02850 0.02851 0.02858 Eigenvalues --- 0.02859 0.02862 0.02866 0.02867 0.02867 Eigenvalues --- 0.02868 0.02871 0.02961 0.04665 0.05233 Eigenvalues --- 0.05758 0.07011 0.07895 0.08316 0.15887 Eigenvalues --- 0.15989 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16018 0.16318 Eigenvalues --- 0.17993 0.18239 0.20359 0.21934 0.21987 Eigenvalues --- 0.21995 0.22002 0.22561 0.23318 0.23533 Eigenvalues --- 0.24853 0.25399 0.26644 0.30556 0.31684 Eigenvalues --- 0.31710 0.32054 0.33061 0.33219 0.33246 Eigenvalues --- 0.33250 0.33270 0.33294 0.33317 0.33360 Eigenvalues --- 0.33444 0.33554 0.34685 0.44247 0.45881 Eigenvalues --- 0.50400 0.50465 0.50493 0.50659 0.53902 Eigenvalues --- 0.56111 0.56497 0.56574 0.56775 0.56849 Eigenvalues --- 0.56969 0.57104 0.59295 0.64940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.17135995D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96069 -0.75932 -0.20210 -0.04858 0.04932 Iteration 1 RMS(Cart)= 0.05584075 RMS(Int)= 0.00147272 Iteration 2 RMS(Cart)= 0.00160182 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84276 -0.00044 -0.00032 -0.00114 -0.00146 2.84130 R2 2.91034 0.00002 0.00213 -0.00033 0.00179 2.91214 R3 2.72375 -0.00014 0.00189 0.00051 0.00240 2.72615 R4 2.06981 0.00039 -0.00082 0.00105 0.00023 2.07004 R5 2.64343 0.00048 -0.00104 0.00039 -0.00064 2.64278 R6 2.64975 0.00001 0.00100 0.00005 0.00106 2.65080 R7 2.63640 0.00030 -0.00013 0.00027 0.00014 2.63653 R8 2.05632 0.00011 -0.00018 0.00015 -0.00003 2.05629 R9 2.63808 0.00046 -0.00122 0.00044 -0.00079 2.63729 R10 2.05461 0.00009 -0.00013 0.00022 0.00009 2.05470 R11 2.63885 0.00044 -0.00055 0.00047 -0.00008 2.63877 R12 2.05430 0.00009 -0.00016 0.00022 0.00006 2.05436 R13 2.63601 0.00057 -0.00134 0.00070 -0.00064 2.63538 R14 2.05484 0.00009 -0.00010 0.00021 0.00011 2.05495 R15 2.05991 0.00024 0.00020 0.00069 0.00088 2.06079 R16 2.84122 0.00002 -0.00079 0.00106 0.00028 2.84150 R17 2.08953 0.00017 -0.00126 0.00048 -0.00078 2.08875 R18 2.68776 -0.00064 -0.00005 -0.00165 -0.00170 2.68606 R19 2.64489 0.00044 -0.00022 0.00075 0.00053 2.64543 R20 2.64586 0.00001 0.00002 -0.00038 -0.00036 2.64549 R21 2.63639 0.00031 -0.00056 0.00022 -0.00034 2.63606 R22 2.05698 0.00009 0.00001 -0.00002 -0.00001 2.05696 R23 2.63876 0.00049 -0.00084 0.00045 -0.00039 2.63837 R24 2.05512 0.00009 -0.00007 0.00024 0.00017 2.05529 R25 2.63918 0.00039 -0.00119 0.00023 -0.00096 2.63822 R26 2.05478 0.00011 -0.00022 0.00032 0.00010 2.05488 R27 2.63678 0.00043 -0.00084 0.00053 -0.00031 2.63647 R28 2.05543 0.00007 0.00012 0.00011 0.00023 2.05566 R29 2.05206 0.00026 -0.00061 0.00048 -0.00013 2.05193 R30 1.85001 -0.00033 0.00134 -0.00035 0.00099 1.85100 R31 1.84144 -0.00015 -0.00019 -0.00049 -0.00068 1.84076 A1 1.96036 -0.00020 -0.00146 0.00201 0.00054 1.96090 A2 1.98322 -0.00049 -0.00033 -0.00444 -0.00478 1.97844 A3 1.92337 0.00035 -0.00326 0.00360 0.00033 1.92370 A4 1.89476 0.00076 -0.00280 0.00077 -0.00205 1.89271 A5 1.87095 -0.00022 0.00413 -0.00111 0.00303 1.87398 A6 1.82307 -0.00018 0.00441 -0.00089 0.00353 1.82660 A7 2.10041 0.00024 -0.00086 0.00276 0.00185 2.10226 A8 2.10711 -0.00041 0.00228 -0.00306 -0.00083 2.10628 A9 2.07459 0.00018 -0.00092 0.00036 -0.00057 2.07402 A10 2.10525 -0.00007 0.00058 -0.00017 0.00042 2.10567 A11 2.08291 0.00004 0.00015 0.00000 0.00013 2.08304 A12 2.09502 0.00003 -0.00069 0.00016 -0.00054 2.09447 A13 2.09649 -0.00002 0.00011 -0.00003 0.00008 2.09657 A14 2.09099 -0.00003 -0.00034 -0.00009 -0.00044 2.09055 A15 2.09570 0.00004 0.00023 0.00012 0.00035 2.09605 A16 2.08967 0.00000 -0.00038 0.00015 -0.00023 2.08944 A17 2.09753 0.00001 0.00016 0.00003 0.00019 2.09772 A18 2.09598 -0.00001 0.00022 -0.00017 0.00005 2.09603 A19 2.09469 -0.00003 0.00055 -0.00017 0.00039 2.09508 A20 2.09632 0.00003 0.00002 0.00008 0.00010 2.09642 A21 2.09215 0.00000 -0.00058 0.00008 -0.00050 2.09165 A22 2.10562 -0.00006 0.00006 -0.00015 -0.00008 2.10554 A23 2.10681 -0.00019 0.00214 -0.00186 0.00026 2.10707 A24 2.07075 0.00026 -0.00221 0.00199 -0.00024 2.07050 A25 1.93847 -0.00089 0.00208 -0.00148 0.00062 1.93909 A26 1.88023 0.00026 -0.00198 0.00439 0.00242 1.88265 A27 1.89046 0.00068 -0.00025 -0.00189 -0.00214 1.88832 A28 1.90811 0.00045 -0.00279 0.00462 0.00182 1.90993 A29 1.91575 -0.00003 0.00122 -0.00262 -0.00140 1.91435 A30 1.93066 -0.00048 0.00172 -0.00301 -0.00130 1.92936 A31 2.10393 0.00006 -0.00246 0.00107 -0.00140 2.10253 A32 2.09229 -0.00012 0.00330 -0.00068 0.00262 2.09491 A33 2.08480 0.00006 -0.00049 -0.00036 -0.00085 2.08395 A34 2.10042 -0.00007 0.00040 -0.00002 0.00038 2.10080 A35 2.08978 0.00004 0.00027 0.00022 0.00047 2.09026 A36 2.09296 0.00003 -0.00069 -0.00019 -0.00090 2.09206 A37 2.09605 0.00001 0.00000 0.00016 0.00017 2.09621 A38 2.09082 -0.00001 -0.00054 -0.00002 -0.00056 2.09026 A39 2.09631 0.00000 0.00054 -0.00014 0.00039 2.09671 A40 2.08906 0.00000 -0.00047 -0.00009 -0.00056 2.08850 A41 2.09662 0.00002 0.00030 0.00009 0.00039 2.09702 A42 2.09742 -0.00002 0.00017 -0.00001 0.00016 2.09758 A43 2.10008 -0.00012 0.00108 -0.00031 0.00076 2.10084 A44 2.09407 0.00002 0.00016 -0.00009 0.00007 2.09414 A45 2.08904 0.00010 -0.00124 0.00041 -0.00083 2.08820 A46 2.09589 0.00012 -0.00053 0.00062 0.00009 2.09597 A47 2.07845 -0.00014 0.00094 -0.00096 -0.00002 2.07843 A48 2.10827 0.00002 -0.00034 0.00038 0.00004 2.10831 A49 1.81780 0.00010 -0.00461 0.00005 -0.00456 1.81323 A50 1.87022 0.00047 -0.00244 0.00235 -0.00009 1.87014 D1 1.88076 -0.00019 0.02864 0.02922 0.05787 1.93863 D2 -1.21044 -0.00016 0.01820 0.02766 0.04585 -1.16459 D3 -2.24299 0.00029 0.02343 0.02837 0.05181 -2.19119 D4 0.94899 0.00032 0.01299 0.02681 0.03979 0.98878 D5 -0.20399 -0.00001 0.02658 0.02687 0.05346 -0.15053 D6 2.98799 0.00001 0.01614 0.02531 0.04144 3.02943 D7 -1.09012 -0.00023 -0.01798 -0.01058 -0.02856 -1.11868 D8 0.99906 -0.00004 -0.02140 -0.00305 -0.02445 0.97461 D9 3.08800 -0.00009 -0.02061 -0.00522 -0.02583 3.06216 D10 2.98508 -0.00003 -0.01435 -0.00684 -0.02119 2.96389 D11 -1.20891 0.00016 -0.01776 0.00068 -0.01708 -1.22600 D12 0.88002 0.00011 -0.01697 -0.00148 -0.01847 0.86155 D13 1.02497 -0.00007 -0.02017 -0.00563 -0.02579 0.99918 D14 3.11416 0.00012 -0.02358 0.00189 -0.02168 3.09248 D15 -1.08009 0.00007 -0.02279 -0.00027 -0.02306 -1.10315 D16 -0.85272 0.00048 0.08430 0.06073 0.14502 -0.70770 D17 1.34198 0.00045 0.07995 0.06073 0.14068 1.48266 D18 -2.94944 0.00044 0.08558 0.05936 0.14495 -2.80449 D19 -3.09670 0.00004 -0.00947 -0.00070 -0.01016 -3.10686 D20 0.04050 -0.00002 -0.00452 -0.00377 -0.00828 0.03222 D21 -0.00457 -0.00001 0.00090 0.00073 0.00163 -0.00294 D22 3.13264 -0.00007 0.00584 -0.00234 0.00350 3.13614 D23 3.10227 -0.00001 0.00980 0.00151 0.01130 3.11357 D24 -0.03587 0.00009 0.01306 0.00773 0.02079 -0.01508 D25 0.01034 0.00002 -0.00050 -0.00010 -0.00059 0.00974 D26 -3.12781 0.00012 0.00277 0.00612 0.00890 -3.11892 D27 -0.00074 -0.00001 -0.00161 -0.00111 -0.00273 -0.00347 D28 -3.14018 -0.00005 0.00281 -0.00283 -0.00003 -3.14020 D29 -3.13791 0.00005 -0.00660 0.00198 -0.00462 3.14066 D30 0.00584 0.00001 -0.00217 0.00026 -0.00191 0.00392 D31 0.00039 0.00002 0.00192 0.00084 0.00276 0.00315 D32 -3.13729 -0.00003 0.00138 -0.00114 0.00024 -3.13705 D33 3.13982 0.00006 -0.00252 0.00256 0.00005 3.13987 D34 0.00215 0.00001 -0.00306 0.00058 -0.00248 -0.00033 D35 0.00533 -0.00001 -0.00151 -0.00021 -0.00173 0.00361 D36 3.13990 -0.00003 -0.00192 -0.00151 -0.00342 3.13648 D37 -3.14017 0.00004 -0.00098 0.00177 0.00079 -3.13938 D38 -0.00560 0.00002 -0.00138 0.00048 -0.00090 -0.00650 D39 -0.01079 0.00000 0.00081 -0.00016 0.00065 -0.01014 D40 3.12742 -0.00011 -0.00239 -0.00625 -0.00864 3.11878 D41 3.13780 0.00001 0.00121 0.00113 0.00234 3.14015 D42 -0.00716 -0.00009 -0.00199 -0.00496 -0.00695 -0.01411 D43 1.58054 -0.00008 -0.02461 0.00098 -0.02363 1.55691 D44 -1.48998 -0.00008 -0.03034 0.00042 -0.02993 -1.51991 D45 -0.49195 -0.00014 -0.02170 -0.00645 -0.02814 -0.52009 D46 2.72072 -0.00014 -0.02744 -0.00701 -0.03445 2.68627 D47 -2.61259 0.00019 -0.02280 -0.00401 -0.02681 -2.63940 D48 0.60008 0.00019 -0.02854 -0.00457 -0.03311 0.56696 D49 -0.66224 -0.00017 -0.00669 -0.01017 -0.01689 -0.67913 D50 -2.78137 0.00050 -0.00989 -0.00559 -0.01546 -2.79684 D51 1.39475 0.00027 -0.00828 -0.00771 -0.01599 1.37877 D52 -3.07688 0.00004 -0.01049 0.00085 -0.00963 -3.08652 D53 0.07187 0.00001 -0.00380 -0.00009 -0.00388 0.06799 D54 -0.00606 0.00004 -0.00461 0.00139 -0.00323 -0.00929 D55 -3.14049 0.00001 0.00207 0.00045 0.00252 -3.13797 D56 3.08147 -0.00004 0.01096 -0.00105 0.00992 3.09140 D57 -0.09651 -0.00002 0.01309 0.00024 0.01334 -0.08317 D58 0.01017 -0.00005 0.00537 -0.00166 0.00371 0.01388 D59 3.11537 -0.00003 0.00750 -0.00037 0.00713 3.12250 D60 0.00514 -0.00001 0.00104 -0.00025 0.00080 0.00593 D61 -3.13424 -0.00006 0.00343 -0.00234 0.00109 -3.13315 D62 3.13955 0.00002 -0.00566 0.00070 -0.00495 3.13460 D63 0.00017 -0.00002 -0.00327 -0.00140 -0.00466 -0.00448 D64 -0.00825 -0.00001 0.00179 -0.00063 0.00116 -0.00708 D65 -3.13635 0.00000 0.00195 0.00023 0.00218 -3.13417 D66 3.13112 0.00004 -0.00061 0.00147 0.00087 3.13199 D67 0.00302 0.00005 -0.00045 0.00233 0.00188 0.00490 D68 0.01240 0.00000 -0.00101 0.00035 -0.00066 0.01174 D69 -3.13199 0.00003 -0.00271 0.00080 -0.00192 -3.13391 D70 3.14050 -0.00001 -0.00117 -0.00051 -0.00168 3.13883 D71 -0.00389 0.00002 -0.00287 -0.00006 -0.00293 -0.00682 D72 -0.01342 0.00003 -0.00259 0.00079 -0.00180 -0.01521 D73 -3.11799 0.00001 -0.00479 -0.00049 -0.00527 -3.12326 D74 3.13097 0.00000 -0.00089 0.00034 -0.00055 3.13042 D75 0.02640 -0.00002 -0.00309 -0.00094 -0.00403 0.02237 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.232092 0.001800 NO RMS Displacement 0.055951 0.001200 NO Predicted change in Energy=-1.103266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316478 0.072302 -0.209194 2 6 0 0.051015 0.016947 1.247704 3 6 0 1.233302 0.608826 1.703422 4 6 0 1.598854 0.524353 3.047223 5 6 0 0.781541 -0.151619 3.954279 6 6 0 -0.401421 -0.746079 3.510338 7 6 0 -0.760357 -0.667030 2.165060 8 1 0 -1.678076 -1.157912 1.839379 9 1 0 -1.040728 -1.278474 4.210592 10 1 0 1.063226 -0.214473 5.002388 11 1 0 2.520524 0.990862 3.386507 12 1 0 1.871591 1.137106 0.998042 13 6 0 -0.237508 -1.309700 -0.886417 14 6 0 1.172793 -1.831261 -0.889475 15 6 0 1.648890 -2.596498 0.181723 16 6 0 2.976469 -3.023939 0.207902 17 6 0 3.842214 -2.684152 -0.833397 18 6 0 3.369996 -1.922317 -1.903757 19 6 0 2.044220 -1.488619 -1.930163 20 1 0 1.665084 -0.910152 -2.767223 21 1 0 4.038104 -1.660639 -2.721366 22 1 0 4.875418 -3.022759 -0.817164 23 1 0 3.333920 -3.624689 1.041105 24 1 0 0.975572 -2.869137 0.992363 25 1 0 -0.884717 -2.002993 -0.318796 26 8 0 -0.701403 -1.175937 -2.223312 27 1 0 -1.453693 -0.552950 -2.149952 28 8 0 -1.628313 0.623114 -0.447597 29 1 0 -2.218785 0.266920 0.240384 30 1 0 0.366115 0.739412 -0.746758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503551 0.000000 3 C 2.519478 1.398500 0.000000 4 C 3.804877 2.427248 1.395194 0.000000 5 C 4.311646 2.808493 2.418414 1.395596 0.000000 6 C 3.809446 2.430313 2.788016 2.414450 1.396376 7 C 2.526009 1.402745 2.411554 2.786302 2.417520 8 H 2.750278 2.172586 3.408221 3.876489 3.396342 9 H 4.677996 3.413024 3.875438 3.401618 2.157815 10 H 5.398741 3.895611 3.404398 2.157644 1.087120 11 H 4.671338 3.409027 2.153060 1.087300 2.156778 12 H 2.716407 2.152111 1.088142 2.156153 3.404168 13 C 1.541038 2.529369 3.542779 4.712695 5.080546 14 C 2.510829 3.040032 3.561011 4.607389 5.141618 15 C 3.337361 3.243395 3.572447 4.237134 4.578418 16 C 4.539183 4.345856 4.297929 4.748678 5.206081 17 C 5.028159 5.099030 4.907706 5.512384 6.221197 18 C 4.521077 4.970723 4.897334 5.799598 6.644702 19 C 3.312266 4.042083 4.273149 5.387465 6.165111 20 H 3.381615 4.425423 4.741349 5.989155 6.821629 21 H 5.317563 5.870663 5.709302 6.633306 7.579353 22 H 6.074933 6.064516 5.727720 6.184769 6.911581 23 H 5.343818 4.907307 4.772202 4.924379 5.202253 24 H 3.430043 3.041296 3.559249 4.015806 4.024363 25 H 2.154474 2.722072 3.923897 4.887299 4.946026 26 O 2.400612 3.746605 4.727335 5.996724 6.435136 27 H 2.334683 3.759387 4.839231 6.122847 6.512985 28 O 1.442617 2.462037 3.579934 4.757954 5.077807 29 H 1.964375 2.495831 3.764875 4.745417 4.792718 30 H 1.095419 2.144556 2.602392 3.995020 4.802735 6 7 8 9 10 6 C 0.000000 7 C 1.394581 0.000000 8 H 2.142792 1.090523 0.000000 9 H 1.087435 2.153294 2.458333 0.000000 10 H 2.157316 3.403042 4.290623 2.487100 0.000000 11 H 3.401479 3.873592 4.963776 4.302501 2.487492 12 H 3.876158 3.397644 4.309883 4.963578 4.302907 13 C 4.435762 3.161947 3.086784 5.160004 6.129393 14 C 4.797304 3.797722 4.003436 5.587123 6.110652 15 C 4.325217 3.668916 3.985731 5.020261 5.408868 16 C 5.244509 4.832118 5.273383 5.933469 5.877134 17 C 6.374370 5.851768 6.320343 7.159671 6.919427 18 C 6.702205 5.932186 6.330751 7.566656 7.478820 19 C 6.010955 5.031055 5.307947 6.875314 7.116605 20 H 6.610986 5.501754 5.697270 7.493130 7.823878 21 H 7.705838 6.920235 7.329928 8.601897 8.402242 22 H 7.194135 6.797432 7.313218 7.957490 7.502431 23 H 5.323183 5.174372 5.642901 5.889645 5.698893 24 H 3.569829 3.039398 3.269185 4.117362 4.809909 25 H 4.059024 2.823085 2.449755 4.589622 5.942078 26 O 5.757561 4.418175 4.178477 6.443662 7.499938 27 H 5.760509 4.371848 4.041174 6.415095 7.589823 28 O 4.364081 3.040361 2.899102 5.065572 6.135819 29 H 3.875768 2.589141 2.208914 4.420251 5.803449 30 H 4.573692 3.424281 3.803506 5.534112 5.869288 11 12 13 14 15 11 H 0.000000 12 H 2.479368 0.000000 13 C 5.581864 3.739832 0.000000 14 C 5.297621 3.586397 1.503658 0.000000 15 C 4.888716 3.828286 2.520966 1.399900 0.000000 16 C 5.141017 4.377143 3.803394 2.424864 1.394941 17 C 5.749799 4.673279 4.305353 2.802922 2.418434 18 C 6.098779 4.475011 3.797943 2.421726 2.786746 19 C 5.885718 3.936829 2.515493 1.399936 2.417384 20 H 6.497233 4.290820 2.704982 2.148658 3.397103 21 H 6.829321 5.133727 4.665947 3.405134 3.874546 22 H 6.271008 5.442649 5.392716 3.890286 3.404403 23 H 5.240786 4.981461 4.672218 3.407931 2.152915 24 H 4.797749 4.105224 2.726394 2.158101 1.088498 25 H 5.855605 4.380813 1.105318 2.142082 2.649893 26 O 6.822456 4.727323 1.421400 2.391899 3.650488 27 H 6.987856 4.880950 1.910051 3.181401 4.386207 28 O 5.661134 3.821438 2.421295 3.750388 4.637025 29 H 5.734390 4.249993 2.771437 4.145087 4.812641 30 H 4.667825 2.338578 2.140730 2.698047 3.692680 16 17 18 19 20 16 C 0.000000 17 C 1.396163 0.000000 18 C 2.414029 1.396085 0.000000 19 C 2.792422 2.421772 1.395161 0.000000 20 H 3.878040 3.409788 2.162586 1.085835 0.000000 21 H 3.400922 2.156474 1.087809 2.152014 2.489288 22 H 2.157954 1.087395 2.158229 3.407057 4.309534 23 H 1.087612 2.157946 3.401703 3.880021 4.965591 24 H 2.154747 3.403712 3.875209 3.404262 4.295060 25 H 4.028462 4.803402 4.541057 3.382271 3.700079 26 O 4.780446 4.985081 4.151565 2.778876 2.442692 27 H 5.593890 5.858495 5.020334 3.627558 3.199279 28 O 5.910559 6.404180 5.795060 4.488309 4.310225 29 H 6.149917 6.826239 6.373741 5.095724 5.051300 30 H 4.678477 4.879710 4.176931 3.029952 2.913875 21 22 23 24 25 21 H 0.000000 22 H 2.486454 0.000000 23 H 4.302274 2.488313 0.000000 24 H 4.962999 4.301952 2.476901 0.000000 25 H 5.488508 5.870899 4.719760 2.435163 0.000000 26 O 4.790190 6.040608 5.739045 4.002466 2.084419 27 H 5.631458 6.923433 6.522244 4.597847 2.404056 28 O 6.518730 7.465085 6.699539 4.587976 2.732392 29 H 7.185826 7.891014 6.827760 4.539189 2.691640 30 H 4.810700 5.873049 5.572226 4.051865 3.044424 26 27 28 29 30 26 O 0.000000 27 H 0.979507 0.000000 28 O 2.692380 2.076447 0.000000 29 H 3.233276 2.640314 0.974088 0.000000 30 H 2.643552 2.636447 2.020090 2.807027 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487617 1.509815 0.507324 2 6 0 -1.450585 0.367222 0.340477 3 6 0 -1.508676 -0.655508 1.292555 4 6 0 -2.371219 -1.738640 1.121063 5 6 0 -3.191114 -1.809494 -0.006075 6 6 0 -3.141616 -0.793743 -0.962978 7 6 0 -2.272682 0.283724 -0.793046 8 1 0 -2.237113 1.053131 -1.565049 9 1 0 -3.774146 -0.844754 -1.846052 10 1 0 -3.866657 -2.650854 -0.138683 11 1 0 -2.405912 -2.525334 1.870816 12 1 0 -0.870893 -0.601812 2.172557 13 6 0 0.642754 1.481198 -0.539690 14 6 0 1.501926 0.258152 -0.375470 15 6 0 1.180724 -0.929745 -1.042891 16 6 0 1.940844 -2.081339 -0.838176 17 6 0 3.024950 -2.057685 0.041270 18 6 0 3.348638 -0.874155 0.707255 19 6 0 2.586999 0.277809 0.508866 20 1 0 2.842615 1.206460 1.010169 21 1 0 4.196583 -0.847913 1.388159 22 1 0 3.622201 -2.953076 0.196173 23 1 0 1.687341 -2.996819 -1.367830 24 1 0 0.340336 -0.950781 -1.734362 25 1 0 0.176589 1.471231 -1.541847 26 8 0 1.434870 2.649104 -0.369606 27 1 0 0.780584 3.349785 -0.168634 28 8 0 -1.122268 2.804412 0.458544 29 1 0 -1.793833 2.768728 -0.246138 30 1 0 -0.018470 1.468218 1.496320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7292443 0.4549833 0.3258264 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.6941615806 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003525 0.002533 0.002080 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013197235 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 **** Warning!!: The largest alpha MO coefficient is 0.10260673D+02 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1267941132 words. Actual scratch disk usage= 1252836108 words. GetIJB would need an additional 55817999 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049395564D+00 E2= -0.2897457072D+00 alpha-beta T2 = 0.5393251322D+00 E2= -0.1565989669D+01 beta-beta T2 = 0.1049395564D+00 E2= -0.2897457072D+00 ANorm= 0.1322574854D+01 E2 = -0.2145481084D+01 EUMP2 = -0.69015867831853D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.17D-04 Max=1.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=2.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.41D-05 Max=8.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=5.71D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.61D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.61D-06 Max=3.84D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.57D-07 Max=1.69D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.08D-08 Max=1.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.08D-08 Max=4.17D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.80D-09 Max=1.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.29D-09 Max=9.50D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.47D-10 Max=2.98D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.99D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.88D-11 Max=3.21D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.27D-11 Max=7.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088822 -0.000802092 0.000578285 2 6 -0.000357626 0.000007150 -0.000356679 3 6 0.000485137 0.000600766 0.000014636 4 6 0.000416036 0.000462295 -0.000145319 5 6 -0.000050979 -0.000150705 0.000563621 6 6 -0.000023983 -0.000309425 0.000711345 7 6 -0.000742073 -0.000235865 -0.000603940 8 1 0.000112107 0.000108833 -0.000446951 9 1 -0.000058109 0.000046069 0.000054271 10 1 0.000031024 -0.000047387 0.000051972 11 1 0.000090382 -0.000066140 0.000000599 12 1 0.000093632 -0.000106066 -0.000103583 13 6 0.000111096 0.000947437 -0.000247411 14 6 0.000111629 0.000548518 0.000101504 15 6 -0.000295692 -0.000468723 0.000225731 16 6 -0.000048758 -0.000342810 0.000460023 17 6 0.000499235 -0.000207159 0.000059692 18 6 0.000535271 0.000545565 -0.000650684 19 6 -0.000487714 0.000206373 0.000233540 20 1 -0.000212742 -0.000080528 -0.000239578 21 1 0.000039040 -0.000078297 0.000002119 22 1 0.000080881 -0.000001794 0.000014960 23 1 0.000073702 0.000045326 0.000058950 24 1 -0.000050792 0.000024809 0.000042997 25 1 -0.000220237 -0.000200409 -0.000451031 26 8 -0.000976922 -0.000194651 0.000505768 27 1 0.000576796 -0.000249339 -0.000529084 28 8 0.000151742 -0.000484314 0.000606588 29 1 -0.000059892 0.000516023 0.000018987 30 1 0.000266631 -0.000033460 -0.000531329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976922 RMS 0.000360107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284294 RMS 0.000308412 Search for a local minimum. Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.32D-04 DEPred=-1.10D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.8639D+00 8.9356D-01 Trust test= 1.20D+00 RLast= 2.98D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00455 0.00641 0.00717 0.01586 Eigenvalues --- 0.01913 0.01933 0.02813 0.02826 0.02831 Eigenvalues --- 0.02836 0.02838 0.02850 0.02851 0.02858 Eigenvalues --- 0.02861 0.02863 0.02866 0.02867 0.02867 Eigenvalues --- 0.02868 0.02871 0.03018 0.04692 0.05216 Eigenvalues --- 0.05709 0.06949 0.07915 0.08357 0.15886 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16060 0.16336 Eigenvalues --- 0.17937 0.18381 0.20458 0.21951 0.21994 Eigenvalues --- 0.21998 0.22009 0.23018 0.23313 0.23550 Eigenvalues --- 0.24855 0.25490 0.27733 0.30543 0.31677 Eigenvalues --- 0.31728 0.32205 0.33055 0.33219 0.33246 Eigenvalues --- 0.33250 0.33270 0.33294 0.33317 0.33363 Eigenvalues --- 0.33493 0.33536 0.34322 0.44245 0.45741 Eigenvalues --- 0.50403 0.50462 0.50491 0.50646 0.54102 Eigenvalues --- 0.56113 0.56496 0.56575 0.56770 0.56847 Eigenvalues --- 0.56981 0.57209 0.59291 0.67426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.45093208D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51040 -0.61335 -0.01371 0.04916 0.06749 Iteration 1 RMS(Cart)= 0.02749389 RMS(Int)= 0.00067816 Iteration 2 RMS(Cart)= 0.00066924 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84130 -0.00026 -0.00107 -0.00058 -0.00165 2.83964 R2 2.91214 -0.00028 0.00040 -0.00136 -0.00096 2.91118 R3 2.72615 -0.00017 0.00058 0.00075 0.00133 2.72748 R4 2.07004 0.00041 0.00054 0.00041 0.00094 2.07099 R5 2.64278 0.00077 0.00004 0.00060 0.00065 2.64343 R6 2.65080 0.00007 0.00030 0.00046 0.00076 2.65156 R7 2.63653 0.00037 0.00016 0.00029 0.00045 2.63699 R8 2.05629 0.00007 0.00009 -0.00012 -0.00003 2.05626 R9 2.63729 0.00086 -0.00009 0.00085 0.00076 2.63805 R10 2.05470 0.00005 0.00012 -0.00012 0.00000 2.05470 R11 2.63877 0.00055 0.00016 0.00041 0.00057 2.63934 R12 2.05436 0.00006 0.00011 -0.00009 0.00002 2.05438 R13 2.63538 0.00093 0.00003 0.00083 0.00086 2.63623 R14 2.05495 0.00005 0.00013 -0.00012 0.00001 2.05497 R15 2.06079 -0.00001 0.00054 -0.00057 -0.00003 2.06076 R16 2.84150 0.00016 0.00002 0.00037 0.00038 2.84189 R17 2.08875 0.00002 -0.00014 -0.00081 -0.00095 2.08780 R18 2.68606 0.00011 -0.00112 0.00106 -0.00006 2.68600 R19 2.64543 0.00054 0.00037 0.00049 0.00085 2.64628 R20 2.64549 0.00009 -0.00016 0.00009 -0.00006 2.64543 R21 2.63606 0.00047 0.00001 0.00035 0.00037 2.63642 R22 2.05696 0.00006 0.00012 -0.00011 0.00001 2.05697 R23 2.63837 0.00071 0.00009 0.00058 0.00067 2.63904 R24 2.05529 0.00004 0.00015 -0.00011 0.00004 2.05533 R25 2.63822 0.00073 -0.00017 0.00063 0.00046 2.63868 R26 2.05488 0.00008 0.00014 -0.00009 0.00005 2.05493 R27 2.63647 0.00066 0.00004 0.00056 0.00060 2.63707 R28 2.05566 0.00000 0.00017 -0.00019 -0.00002 2.05564 R29 2.05193 0.00022 0.00023 -0.00010 0.00013 2.05206 R30 1.85100 -0.00064 0.00025 -0.00034 -0.00010 1.85090 R31 1.84076 -0.00014 -0.00031 -0.00019 -0.00051 1.84025 A1 1.96090 0.00020 -0.00040 0.00181 0.00140 1.96230 A2 1.97844 -0.00069 -0.00186 -0.00300 -0.00486 1.97358 A3 1.92370 0.00036 0.00067 0.00124 0.00192 1.92563 A4 1.89271 0.00064 0.00027 -0.00076 -0.00049 1.89222 A5 1.87398 -0.00059 0.00102 -0.00404 -0.00303 1.87095 A6 1.82660 0.00007 0.00050 0.00482 0.00532 1.83192 A7 2.10226 0.00057 0.00061 0.00270 0.00331 2.10557 A8 2.10628 -0.00089 -0.00052 -0.00333 -0.00386 2.10242 A9 2.07402 0.00031 0.00000 0.00083 0.00083 2.07485 A10 2.10567 -0.00017 0.00002 -0.00066 -0.00064 2.10504 A11 2.08304 0.00004 0.00014 -0.00002 0.00012 2.08315 A12 2.09447 0.00012 -0.00016 0.00068 0.00051 2.09499 A13 2.09657 -0.00001 0.00003 0.00012 0.00015 2.09672 A14 2.09055 0.00001 -0.00026 0.00008 -0.00018 2.09037 A15 2.09605 0.00000 0.00023 -0.00019 0.00004 2.09609 A16 2.08944 0.00006 -0.00006 0.00037 0.00030 2.08974 A17 2.09772 -0.00002 0.00008 -0.00017 -0.00009 2.09763 A18 2.09603 -0.00004 -0.00002 -0.00020 -0.00022 2.09581 A19 2.09508 -0.00011 0.00016 -0.00032 -0.00016 2.09493 A20 2.09642 0.00004 0.00009 0.00007 0.00016 2.09658 A21 2.09165 0.00007 -0.00025 0.00025 0.00000 2.09165 A22 2.10554 -0.00009 -0.00015 -0.00033 -0.00048 2.10505 A23 2.10707 -0.00044 -0.00018 -0.00239 -0.00258 2.10450 A24 2.07050 0.00053 0.00030 0.00271 0.00300 2.07350 A25 1.93909 -0.00128 -0.00167 -0.00379 -0.00546 1.93363 A26 1.88265 0.00038 0.00194 0.00194 0.00389 1.88653 A27 1.88832 0.00090 0.00007 0.00170 0.00177 1.89008 A28 1.90993 0.00042 0.00171 -0.00070 0.00101 1.91094 A29 1.91435 0.00015 -0.00001 0.00134 0.00132 1.91567 A30 1.92936 -0.00058 -0.00206 -0.00050 -0.00256 1.92680 A31 2.10253 0.00028 -0.00059 0.00065 0.00006 2.10259 A32 2.09491 -0.00044 0.00093 -0.00100 -0.00008 2.09483 A33 2.08395 0.00016 -0.00020 0.00023 0.00003 2.08398 A34 2.10080 -0.00008 -0.00002 -0.00019 -0.00021 2.10059 A35 2.09026 0.00001 0.00020 -0.00003 0.00017 2.09043 A36 2.09206 0.00007 -0.00021 0.00024 0.00003 2.09210 A37 2.09621 -0.00001 0.00010 0.00001 0.00010 2.09631 A38 2.09026 0.00005 -0.00026 0.00021 -0.00004 2.09022 A39 2.09671 -0.00003 0.00016 -0.00022 -0.00005 2.09665 A40 2.08850 0.00003 -0.00012 0.00016 0.00004 2.08853 A41 2.09702 -0.00002 0.00015 -0.00017 -0.00002 2.09700 A42 2.09758 -0.00001 -0.00003 0.00001 -0.00003 2.09756 A43 2.10084 -0.00022 0.00009 -0.00034 -0.00025 2.10059 A44 2.09414 0.00004 0.00006 -0.00001 0.00005 2.09419 A45 2.08820 0.00018 -0.00015 0.00035 0.00020 2.08841 A46 2.09597 0.00013 0.00015 0.00014 0.00030 2.09627 A47 2.07843 -0.00016 -0.00024 -0.00039 -0.00063 2.07780 A48 2.10831 0.00002 0.00013 0.00024 0.00037 2.10867 A49 1.81323 0.00084 -0.00142 0.00284 0.00142 1.81465 A50 1.87014 0.00056 0.00097 0.00107 0.00204 1.87218 D1 1.93863 -0.00029 0.02082 0.00497 0.02579 1.96442 D2 -1.16459 -0.00030 0.01721 -0.00130 0.01591 -1.14868 D3 -2.19119 0.00019 0.01942 0.00305 0.02247 -2.16872 D4 0.98878 0.00017 0.01581 -0.00323 0.01259 1.00137 D5 -0.15053 0.00008 0.01933 0.00805 0.02738 -0.12315 D6 3.02943 0.00007 0.01572 0.00178 0.01750 3.04693 D7 -1.11868 -0.00013 -0.01339 -0.00473 -0.01812 -1.13681 D8 0.97461 -0.00014 -0.01107 -0.00661 -0.01768 0.95693 D9 3.06216 -0.00012 -0.01239 -0.00517 -0.01756 3.04461 D10 2.96389 0.00014 -0.01091 -0.00156 -0.01246 2.95143 D11 -1.22600 0.00013 -0.00859 -0.00344 -0.01203 -1.23802 D12 0.86155 0.00016 -0.00990 -0.00199 -0.01190 0.84966 D13 0.99918 0.00004 -0.01211 -0.00479 -0.01690 0.98229 D14 3.09248 0.00003 -0.00979 -0.00666 -0.01646 3.07602 D15 -1.10315 0.00006 -0.01111 -0.00522 -0.01633 -1.11948 D16 -0.70770 0.00018 0.05843 0.03764 0.09607 -0.61162 D17 1.48266 0.00044 0.05680 0.03726 0.09405 1.57671 D18 -2.80449 0.00008 0.05831 0.03465 0.09296 -2.71153 D19 -3.10686 0.00004 -0.00327 -0.00375 -0.00704 -3.11390 D20 0.03222 -0.00007 -0.00283 -0.00603 -0.00887 0.02334 D21 -0.00294 0.00002 0.00026 0.00232 0.00258 -0.00036 D22 3.13614 -0.00008 0.00070 0.00004 0.00075 3.13689 D23 3.11357 0.00000 0.00374 0.00418 0.00790 3.12147 D24 -0.01508 0.00002 0.00803 0.00442 0.01243 -0.00266 D25 0.00974 -0.00002 0.00018 -0.00204 -0.00186 0.00788 D26 -3.11892 0.00000 0.00447 -0.00180 0.00267 -3.11625 D27 -0.00347 -0.00001 -0.00099 -0.00118 -0.00218 -0.00564 D28 -3.14020 -0.00009 -0.00031 -0.00217 -0.00248 3.14051 D29 3.14066 0.00010 -0.00144 0.00111 -0.00034 3.14032 D30 0.00392 0.00002 -0.00075 0.00012 -0.00064 0.00329 D31 0.00315 -0.00001 0.00128 -0.00026 0.00102 0.00416 D32 -3.13705 -0.00003 -0.00019 -0.00029 -0.00047 -3.13753 D33 3.13987 0.00007 0.00059 0.00072 0.00131 3.14118 D34 -0.00033 0.00004 -0.00087 0.00070 -0.00018 -0.00051 D35 0.00361 0.00001 -0.00084 0.00054 -0.00030 0.00331 D36 3.13648 0.00003 -0.00148 0.00138 -0.00010 3.13638 D37 -3.13938 0.00004 0.00063 0.00056 0.00119 -3.13819 D38 -0.00650 0.00005 -0.00001 0.00140 0.00139 -0.00512 D39 -0.01014 0.00001 0.00011 0.00064 0.00075 -0.00940 D40 3.11878 -0.00002 -0.00409 0.00036 -0.00374 3.11504 D41 3.14015 -0.00001 0.00075 -0.00020 0.00054 3.14069 D42 -0.01411 -0.00004 -0.00345 -0.00048 -0.00394 -0.01806 D43 1.55691 -0.00013 -0.00897 0.00170 -0.00727 1.54964 D44 -1.51991 -0.00008 -0.01143 0.00387 -0.00756 -1.52747 D45 -0.52009 -0.00007 -0.01142 0.00207 -0.00935 -0.52944 D46 2.68627 -0.00002 -0.01389 0.00425 -0.00964 2.67663 D47 -2.63940 0.00029 -0.00996 0.00229 -0.00767 -2.64706 D48 0.56696 0.00033 -0.01242 0.00447 -0.00795 0.55901 D49 -0.67913 -0.00038 0.00195 -0.00908 -0.00713 -0.68626 D50 -2.79684 0.00053 0.00396 -0.00631 -0.00235 -2.79919 D51 1.37877 0.00028 0.00316 -0.00600 -0.00283 1.37593 D52 -3.08652 0.00017 -0.00324 0.00380 0.00056 -3.08595 D53 0.06799 0.00006 -0.00133 0.00192 0.00060 0.06858 D54 -0.00929 0.00010 -0.00074 0.00159 0.00085 -0.00844 D55 -3.13797 -0.00001 0.00116 -0.00029 0.00088 -3.13709 D56 3.09140 -0.00016 0.00324 -0.00420 -0.00096 3.09044 D57 -0.08317 -0.00018 0.00463 -0.00457 0.00006 -0.08311 D58 0.01388 -0.00012 0.00082 -0.00206 -0.00124 0.01264 D59 3.12250 -0.00013 0.00220 -0.00243 -0.00023 3.12228 D60 0.00593 -0.00002 0.00013 -0.00020 -0.00007 0.00587 D61 -3.13315 -0.00009 -0.00014 -0.00155 -0.00169 -3.13484 D62 3.13460 0.00009 -0.00177 0.00167 -0.00010 3.13450 D63 -0.00448 0.00002 -0.00205 0.00033 -0.00172 -0.00620 D64 -0.00708 -0.00004 0.00040 -0.00072 -0.00032 -0.00740 D65 -3.13417 -0.00003 0.00083 -0.00059 0.00024 -3.13393 D66 3.13199 0.00003 0.00068 0.00063 0.00131 3.13330 D67 0.00490 0.00004 0.00111 0.00076 0.00187 0.00677 D68 0.01174 0.00001 -0.00032 0.00024 -0.00008 0.01166 D69 -3.13391 0.00007 -0.00032 0.00128 0.00096 -3.13295 D70 3.13883 0.00000 -0.00075 0.00011 -0.00064 3.13818 D71 -0.00682 0.00006 -0.00074 0.00114 0.00040 -0.00642 D72 -0.01521 0.00007 -0.00029 0.00116 0.00087 -0.01435 D73 -3.12326 0.00008 -0.00169 0.00155 -0.00015 -3.12341 D74 3.13042 0.00001 -0.00030 0.00013 -0.00017 3.13025 D75 0.02237 0.00002 -0.00170 0.00051 -0.00119 0.02118 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.161358 0.001800 NO RMS Displacement 0.027550 0.001200 NO Predicted change in Energy=-4.161188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299487 0.067100 -0.208112 2 6 0 0.058096 0.012197 1.250364 3 6 0 1.228690 0.616605 1.720636 4 6 0 1.576916 0.537071 3.069580 5 6 0 0.752685 -0.143958 3.967158 6 6 0 -0.419338 -0.749660 3.508691 7 6 0 -0.760839 -0.676433 2.158085 8 1 0 -1.667366 -1.177794 1.817429 9 1 0 -1.063570 -1.285928 4.201447 10 1 0 1.021226 -0.203217 5.018933 11 1 0 2.490498 1.011089 3.420149 12 1 0 1.871736 1.148863 1.022627 13 6 0 -0.233809 -1.316681 -0.881953 14 6 0 1.176761 -1.837967 -0.894229 15 6 0 1.664491 -2.592037 0.180239 16 6 0 2.992844 -3.018177 0.197068 17 6 0 3.847778 -2.688432 -0.856793 18 6 0 3.363801 -1.938254 -1.930446 19 6 0 2.036973 -1.506297 -1.947680 20 1 0 1.648143 -0.936876 -2.786583 21 1 0 4.022998 -1.685295 -2.757958 22 1 0 4.881347 -3.026276 -0.847772 23 1 0 3.359811 -3.608744 1.033434 24 1 0 0.999795 -2.856907 1.000517 25 1 0 -0.877339 -2.008172 -0.308957 26 8 0 -0.709736 -1.186843 -2.214967 27 1 0 -1.463047 -0.565650 -2.137668 28 8 0 -1.606346 0.630196 -0.449406 29 1 0 -2.181108 0.352307 0.285952 30 1 0 0.394763 0.722685 -0.745944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502675 0.000000 3 C 2.521379 1.398841 0.000000 4 C 3.805919 2.427314 1.395434 0.000000 5 C 4.310974 2.808524 2.419070 1.395996 0.000000 6 C 3.807373 2.430723 2.789233 2.415270 1.396677 7 C 2.522811 1.403147 2.412786 2.787205 2.418063 8 H 2.742931 2.171373 3.408281 3.877372 3.398059 9 H 4.675331 3.413525 3.876663 3.402442 2.158186 10 H 5.398088 3.895656 3.404984 2.157961 1.087132 11 H 4.673266 3.409154 2.153166 1.087301 2.157161 12 H 2.720135 2.152478 1.088128 2.156670 3.404985 13 C 1.540528 2.529408 3.556679 4.725435 5.085502 14 C 2.505862 3.045292 3.586801 4.638180 5.165520 15 C 3.328519 3.241560 3.585823 4.259962 4.600570 16 C 4.530182 4.348028 4.318001 4.784973 5.243379 17 C 5.021309 5.108346 4.942269 5.565706 6.270921 18 C 4.517473 4.984927 4.941295 5.858366 6.694711 19 C 3.310698 4.055769 4.314692 5.436901 6.204085 20 H 3.383746 4.441388 4.785840 6.039224 6.858832 21 H 5.315682 5.888002 5.758880 6.699434 7.635303 22 H 6.067882 6.074393 5.762743 6.241984 6.966862 23 H 5.333267 4.905059 4.781997 4.950999 5.235321 24 H 3.420341 3.030013 3.554750 4.016612 4.027669 25 H 2.156580 2.718163 3.929893 4.890413 4.941400 26 O 2.401696 3.746436 4.743300 6.010581 6.437776 27 H 2.340391 3.758529 4.850741 6.129665 6.508164 28 O 1.443322 2.457947 3.570252 4.746060 5.066594 29 H 1.966199 2.461666 3.708759 4.680327 4.733360 30 H 1.095918 2.145550 2.605898 3.998769 4.805466 6 7 8 9 10 6 C 0.000000 7 C 1.395035 0.000000 8 H 2.145051 1.090505 0.000000 9 H 1.087441 2.153708 2.461668 0.000000 10 H 2.157465 3.403548 4.292779 2.487351 0.000000 11 H 3.402238 3.874497 4.964651 4.303267 2.487852 12 H 3.877361 3.398737 4.309325 4.964788 4.303714 13 C 4.430992 3.151112 3.059581 5.150767 6.134767 14 C 4.808082 3.797378 3.984718 5.593724 6.136944 15 C 4.337660 3.669284 3.972625 5.031735 5.434447 16 C 5.268397 4.839369 5.265942 5.957368 5.921288 17 C 6.405042 5.863188 6.312710 7.188473 6.977810 18 C 6.731204 5.943141 6.319613 7.591261 7.536038 19 C 6.031414 5.037234 5.292078 6.890115 7.159850 20 H 6.628726 5.506429 5.678694 7.503851 7.864945 21 H 7.738259 6.933280 7.319287 8.629367 8.466830 22 H 7.229040 6.811109 7.307930 7.991587 7.568912 23 H 5.346329 5.181028 5.638855 5.915917 5.740278 24 H 3.570065 3.032204 3.255843 4.119636 4.815620 25 H 4.045745 2.805957 2.415613 4.571659 5.937071 26 O 5.747671 4.403035 4.144557 6.426927 7.502870 27 H 5.744960 4.354177 4.007400 6.392399 7.584188 28 O 4.356549 3.036637 2.900187 5.059305 6.123842 29 H 3.834607 2.565219 2.224985 4.389056 5.741485 30 H 4.575203 3.424373 3.799352 5.535155 5.872270 11 12 13 14 15 11 H 0.000000 12 H 2.479912 0.000000 13 C 5.598968 3.760272 0.000000 14 C 5.334500 3.616418 1.503861 0.000000 15 C 4.915468 3.840169 2.521573 1.400352 0.000000 16 C 5.184167 4.393478 3.804033 2.425280 1.395134 17 C 5.815573 4.707631 4.306006 2.803395 2.418980 18 C 6.171722 4.525173 3.798485 2.422178 2.787485 19 C 5.946133 3.987467 2.515588 1.399903 2.417770 20 H 6.559547 4.348606 2.704369 2.148294 3.397331 21 H 6.912890 5.191647 4.666442 3.405563 3.875272 22 H 6.342841 5.476125 5.393395 3.890784 3.404928 23 H 5.272094 4.984908 4.672940 3.408408 2.153078 24 H 4.799813 4.099629 2.727227 2.158615 1.088501 25 H 5.862124 4.392879 1.104814 2.142624 2.653509 26 O 6.843021 4.754107 1.421369 2.393153 3.653565 27 H 7.000425 4.903854 1.910992 3.183318 4.388670 28 O 5.648244 3.812210 2.421009 3.746382 4.634394 29 H 5.664017 4.195561 2.818066 4.179164 4.844478 30 H 4.672431 2.343271 2.138367 2.681501 3.668434 16 17 18 19 20 16 C 0.000000 17 C 1.396519 0.000000 18 C 2.414571 1.396327 0.000000 19 C 2.792743 2.422084 1.395477 0.000000 20 H 3.878429 3.410342 2.163149 1.085904 0.000000 21 H 3.401465 2.156714 1.087798 2.152414 2.490158 22 H 2.158287 1.087422 2.158453 3.407433 4.310243 23 H 1.087632 2.158250 3.402225 3.880364 4.966006 24 H 2.154944 3.404261 3.875950 3.404666 4.295230 25 H 4.031685 4.805164 4.541077 3.380903 3.696533 26 O 4.783387 4.987017 4.152021 2.778112 2.439020 27 H 5.596502 5.861032 5.022494 3.629194 3.199750 28 O 5.906022 6.397399 5.787294 4.481428 4.302302 29 H 6.175584 6.848315 6.395710 5.122082 5.075985 30 H 4.651166 4.855030 4.159186 3.018175 2.913642 21 22 23 24 25 21 H 0.000000 22 H 2.486725 0.000000 23 H 4.302804 2.488630 0.000000 24 H 4.963725 4.302477 2.477099 0.000000 25 H 5.487727 5.872761 4.724117 2.441046 0.000000 26 O 4.789788 6.042595 5.742728 4.006363 2.082197 27 H 5.633387 6.926027 6.525049 4.600396 2.401688 28 O 6.510025 7.457791 6.695531 4.588478 2.740832 29 H 7.204730 7.910653 6.852039 4.574691 2.761447 30 H 4.796942 5.847608 5.542470 4.028606 3.044138 26 27 28 29 30 26 O 0.000000 27 H 0.979455 0.000000 28 O 2.687517 2.073840 0.000000 29 H 3.284587 2.689273 0.973819 0.000000 30 H 2.650329 2.654837 2.025074 2.799482 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478189 1.495588 0.510454 2 6 0 -1.448872 0.361456 0.338554 3 6 0 -1.531723 -0.657012 1.293862 4 6 0 -2.409899 -1.727012 1.117388 5 6 0 -3.222237 -1.787277 -0.016313 6 6 0 -3.148872 -0.774871 -0.975666 7 6 0 -2.263760 0.289244 -0.801431 8 1 0 -2.204790 1.055646 -1.574964 9 1 0 -3.775226 -0.817921 -1.863560 10 1 0 -3.909422 -2.618543 -0.152809 11 1 0 -2.462454 -2.511749 1.868154 12 1 0 -0.900126 -0.611056 2.178733 13 6 0 0.645289 1.472601 -0.543346 14 6 0 1.509503 0.253332 -0.375675 15 6 0 1.185235 -0.942162 -1.028843 16 6 0 1.950394 -2.089844 -0.819663 17 6 0 3.042625 -2.054801 0.049859 18 6 0 3.369535 -0.863698 0.701114 19 6 0 2.603040 0.284562 0.497783 20 1 0 2.860365 1.219107 0.987270 21 1 0 4.224058 -0.828380 1.373310 22 1 0 3.643748 -2.947078 0.207908 23 1 0 1.693650 -3.011557 -1.336837 24 1 0 0.338749 -0.972161 -1.712507 25 1 0 0.176931 1.457670 -1.543862 26 8 0 1.432222 2.645228 -0.382185 27 1 0 0.776042 3.345122 -0.184931 28 8 0 -1.110978 2.792290 0.474116 29 1 0 -1.843843 2.738499 -0.164899 30 1 0 -0.000042 1.441599 1.495085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7338881 0.4506588 0.3244165 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.0441431205 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000248 0.000705 0.001003 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013318938 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1267662200 words. Actual scratch disk usage= 1252613496 words. GetIJB would need an additional 55816431 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049415420D+00 E2= -0.2897332768D+00 alpha-beta T2 = 0.5393423551D+00 E2= -0.1565960354D+01 beta-beta T2 = 0.1049415420D+00 E2= -0.2897332768D+00 ANorm= 0.1322582867D+01 E2 = -0.2145426908D+01 EUMP2 = -0.69015874584554D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.17D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=4.91D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=2.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.39D-05 Max=9.07D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=5.92D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.59D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=3.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.49D-07 Max=1.63D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=4.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.01D-08 Max=1.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=4.37D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.76D-09 Max=1.91D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.29D-09 Max=9.07D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.38D-10 Max=2.79D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.92D-10 Max=9.91D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.67D-11 Max=3.14D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.20D-11 Max=7.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381239 -0.000395847 0.000100434 2 6 -0.000049030 0.000120612 0.000023255 3 6 0.000281671 0.000349445 0.000091741 4 6 0.000227688 0.000283184 -0.000218393 5 6 -0.000149502 -0.000137534 0.000301969 6 6 0.000055245 -0.000197777 0.000418295 7 6 -0.000433973 -0.000190390 -0.000327471 8 1 0.000085946 0.000147163 -0.000235877 9 1 -0.000026482 0.000023327 0.000053798 10 1 0.000027654 -0.000020343 0.000040576 11 1 0.000051839 -0.000030874 0.000035390 12 1 0.000069367 -0.000101760 -0.000087993 13 6 -0.000083864 0.000549731 -0.000098890 14 6 0.000137450 0.000084538 0.000027745 15 6 -0.000210972 -0.000317182 -0.000003154 16 6 -0.000028303 -0.000123156 0.000298815 17 6 0.000253022 -0.000166114 0.000043976 18 6 0.000322586 0.000380616 -0.000444675 19 6 -0.000277223 0.000224610 0.000242292 20 1 -0.000151115 -0.000110772 -0.000207186 21 1 0.000039814 -0.000056902 0.000007790 22 1 0.000068969 0.000021893 0.000032971 23 1 0.000057875 -0.000006817 0.000013475 24 1 -0.000047349 0.000021366 0.000025272 25 1 -0.000178657 -0.000136087 -0.000256182 26 8 -0.000558338 0.000035578 0.000393733 27 1 0.000558819 -0.000325766 -0.000306662 28 8 0.000174392 -0.000327244 0.000479433 29 1 0.000081368 0.000306369 -0.000127563 30 1 0.000082342 0.000096132 -0.000316915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558819 RMS 0.000226955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660605 RMS 0.000181029 Search for a local minimum. Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -6.75D-05 DEPred=-4.16D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.8639D+00 5.4218D-01 Trust test= 1.62D+00 RLast= 1.81D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00445 0.00622 0.00718 0.01540 Eigenvalues --- 0.01907 0.01920 0.02814 0.02822 0.02831 Eigenvalues --- 0.02837 0.02841 0.02851 0.02854 0.02858 Eigenvalues --- 0.02861 0.02865 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02879 0.02929 0.04723 0.05202 Eigenvalues --- 0.05746 0.06930 0.07896 0.08301 0.15879 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16049 0.16195 Eigenvalues --- 0.17820 0.18322 0.20446 0.21634 0.21994 Eigenvalues --- 0.21998 0.22001 0.22054 0.23320 0.23533 Eigenvalues --- 0.24843 0.25226 0.25696 0.30697 0.31691 Eigenvalues --- 0.31754 0.31928 0.33061 0.33219 0.33246 Eigenvalues --- 0.33250 0.33270 0.33292 0.33312 0.33362 Eigenvalues --- 0.33433 0.33572 0.34044 0.44318 0.45681 Eigenvalues --- 0.50429 0.50469 0.50497 0.50648 0.53285 Eigenvalues --- 0.56117 0.56494 0.56516 0.56771 0.56846 Eigenvalues --- 0.56990 0.57010 0.59269 0.61352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.06529549D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78686 -0.76148 -0.47583 0.43609 0.01435 Iteration 1 RMS(Cart)= 0.01562480 RMS(Int)= 0.00027750 Iteration 2 RMS(Cart)= 0.00027569 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83964 0.00012 -0.00079 0.00077 -0.00002 2.83963 R2 2.91118 0.00003 -0.00099 0.00000 -0.00099 2.91018 R3 2.72748 -0.00030 0.00020 -0.00050 -0.00030 2.72718 R4 2.07099 0.00027 0.00097 0.00035 0.00132 2.07230 R5 2.64343 0.00041 0.00088 -0.00007 0.00081 2.64423 R6 2.65156 0.00007 0.00016 0.00034 0.00050 2.65206 R7 2.63699 0.00014 0.00035 -0.00017 0.00018 2.63717 R8 2.05626 0.00005 -0.00001 0.00010 0.00010 2.05636 R9 2.63805 0.00054 0.00096 0.00020 0.00117 2.63921 R10 2.05470 0.00004 0.00004 0.00007 0.00011 2.05481 R11 2.63934 0.00022 0.00055 -0.00020 0.00036 2.63969 R12 2.05438 0.00005 0.00006 0.00007 0.00013 2.05451 R13 2.63623 0.00053 0.00111 0.00001 0.00111 2.63735 R14 2.05497 0.00004 0.00003 0.00007 0.00010 2.05507 R15 2.06076 -0.00007 -0.00019 -0.00027 -0.00046 2.06030 R16 2.84189 0.00017 0.00098 -0.00034 0.00064 2.84253 R17 2.08780 0.00006 -0.00040 -0.00004 -0.00044 2.08735 R18 2.68600 -0.00011 0.00013 -0.00069 -0.00056 2.68544 R19 2.64628 0.00020 0.00075 -0.00036 0.00039 2.64667 R20 2.64543 0.00007 -0.00014 0.00016 0.00002 2.64545 R21 2.63642 0.00027 0.00045 0.00001 0.00045 2.63687 R22 2.05697 0.00004 -0.00005 0.00020 0.00015 2.05712 R23 2.63904 0.00041 0.00075 0.00012 0.00086 2.63990 R24 2.05533 0.00003 0.00005 0.00004 0.00009 2.05541 R25 2.63868 0.00045 0.00072 0.00016 0.00088 2.63956 R26 2.05493 0.00006 0.00011 0.00005 0.00016 2.05509 R27 2.63707 0.00039 0.00073 0.00005 0.00078 2.63785 R28 2.05564 0.00000 -0.00008 0.00008 -0.00001 2.05564 R29 2.05206 0.00016 0.00026 0.00025 0.00050 2.05257 R30 1.85090 -0.00066 -0.00058 -0.00080 -0.00137 1.84953 R31 1.84025 -0.00023 -0.00036 -0.00054 -0.00090 1.83935 A1 1.96230 0.00012 0.00184 0.00005 0.00189 1.96419 A2 1.97358 -0.00034 -0.00367 0.00153 -0.00214 1.97145 A3 1.92563 0.00016 0.00232 -0.00118 0.00114 1.92677 A4 1.89222 0.00036 0.00032 0.00033 0.00066 1.89288 A5 1.87095 -0.00030 -0.00354 -0.00036 -0.00390 1.86705 A6 1.83192 -0.00001 0.00271 -0.00048 0.00223 1.83415 A7 2.10557 0.00030 0.00282 -0.00013 0.00271 2.10828 A8 2.10242 -0.00048 -0.00365 -0.00007 -0.00370 2.09872 A9 2.07485 0.00018 0.00088 0.00020 0.00109 2.07594 A10 2.10504 -0.00011 -0.00064 -0.00028 -0.00093 2.10411 A11 2.08315 0.00001 0.00003 -0.00008 -0.00005 2.08310 A12 2.09499 0.00010 0.00060 0.00036 0.00096 2.09594 A13 2.09672 0.00001 0.00007 0.00013 0.00020 2.09692 A14 2.09037 0.00003 -0.00001 0.00018 0.00018 2.09055 A15 2.09609 -0.00004 -0.00006 -0.00032 -0.00038 2.09571 A16 2.08974 0.00005 0.00033 0.00017 0.00051 2.09025 A17 2.09763 -0.00003 -0.00010 -0.00021 -0.00031 2.09732 A18 2.09581 -0.00002 -0.00024 0.00004 -0.00020 2.09561 A19 2.09493 -0.00009 -0.00029 -0.00019 -0.00048 2.09444 A20 2.09658 0.00001 0.00009 -0.00006 0.00003 2.09661 A21 2.09165 0.00007 0.00020 0.00026 0.00046 2.09212 A22 2.10505 -0.00004 -0.00036 -0.00003 -0.00039 2.10466 A23 2.10450 -0.00027 -0.00273 -0.00029 -0.00301 2.10148 A24 2.07350 0.00031 0.00304 0.00034 0.00338 2.07688 A25 1.93363 -0.00062 -0.00474 -0.00104 -0.00577 1.92786 A26 1.88653 0.00022 0.00397 0.00119 0.00517 1.89171 A27 1.89008 0.00050 0.00119 0.00052 0.00170 1.89178 A28 1.91094 0.00024 0.00132 0.00073 0.00206 1.91300 A29 1.91567 -0.00006 0.00085 -0.00123 -0.00039 1.91528 A30 1.92680 -0.00028 -0.00261 -0.00015 -0.00277 1.92403 A31 2.10259 0.00021 0.00103 -0.00038 0.00065 2.10324 A32 2.09483 -0.00033 -0.00121 -0.00013 -0.00134 2.09349 A33 2.08398 0.00012 0.00010 0.00037 0.00047 2.08445 A34 2.10059 -0.00005 -0.00022 -0.00027 -0.00049 2.10010 A35 2.09043 -0.00001 0.00002 -0.00007 -0.00005 2.09038 A36 2.09210 0.00006 0.00021 0.00036 0.00057 2.09267 A37 2.09631 0.00000 0.00006 0.00005 0.00011 2.09642 A38 2.09022 0.00005 0.00020 0.00012 0.00032 2.09053 A39 2.09665 -0.00005 -0.00025 -0.00017 -0.00042 2.09623 A40 2.08853 0.00003 0.00016 0.00023 0.00038 2.08891 A41 2.09700 -0.00002 -0.00011 -0.00017 -0.00028 2.09672 A42 2.09756 -0.00001 -0.00005 -0.00005 -0.00010 2.09746 A43 2.10059 -0.00017 -0.00053 -0.00036 -0.00089 2.09970 A44 2.09419 0.00002 -0.00004 0.00001 -0.00003 2.09416 A45 2.08841 0.00015 0.00058 0.00035 0.00092 2.08933 A46 2.09627 0.00008 0.00046 -0.00001 0.00045 2.09671 A47 2.07780 -0.00009 -0.00081 0.00013 -0.00069 2.07711 A48 2.10867 0.00000 0.00036 -0.00015 0.00022 2.10889 A49 1.81465 0.00044 0.00366 -0.00153 0.00212 1.81678 A50 1.87218 0.00026 0.00253 -0.00056 0.00197 1.87415 D1 1.96442 -0.00021 0.00789 -0.00905 -0.00116 1.96325 D2 -1.14868 -0.00020 0.00347 -0.00940 -0.00592 -1.15461 D3 -2.16872 0.00010 0.00694 -0.00739 -0.00046 -2.16917 D4 1.00137 0.00011 0.00252 -0.00774 -0.00522 0.99615 D5 -0.12315 -0.00002 0.00958 -0.00782 0.00175 -0.12140 D6 3.04693 -0.00001 0.00516 -0.00817 -0.00301 3.04393 D7 -1.13681 -0.00007 -0.00675 0.00276 -0.00399 -1.14079 D8 0.95693 -0.00001 -0.00546 0.00378 -0.00168 0.95525 D9 3.04461 0.00007 -0.00567 0.00457 -0.00109 3.04352 D10 2.95143 0.00001 -0.00357 0.00051 -0.00306 2.94836 D11 -1.23802 0.00008 -0.00228 0.00153 -0.00076 -1.23878 D12 0.84966 0.00015 -0.00249 0.00232 -0.00017 0.84949 D13 0.98229 0.00000 -0.00512 0.00108 -0.00403 0.97825 D14 3.07602 0.00006 -0.00382 0.00210 -0.00173 3.07429 D15 -1.11948 0.00014 -0.00403 0.00289 -0.00114 -1.12062 D16 -0.61162 0.00006 0.04393 0.01305 0.05698 -0.55465 D17 1.57671 0.00024 0.04398 0.01444 0.05842 1.63513 D18 -2.71153 0.00006 0.04138 0.01395 0.05533 -2.65620 D19 -3.11390 0.00003 -0.00227 -0.00080 -0.00310 -3.11701 D20 0.02334 -0.00005 -0.00537 -0.00148 -0.00686 0.01648 D21 -0.00036 0.00001 0.00198 -0.00046 0.00152 0.00116 D22 3.13689 -0.00007 -0.00112 -0.00114 -0.00224 3.13464 D23 3.12147 -0.00003 0.00276 0.00011 0.00286 3.12433 D24 -0.00266 -0.00003 0.00505 -0.00076 0.00428 0.00162 D25 0.00788 -0.00002 -0.00161 -0.00023 -0.00185 0.00603 D26 -3.11625 -0.00002 0.00068 -0.00110 -0.00043 -3.11668 D27 -0.00564 0.00000 -0.00119 0.00039 -0.00080 -0.00645 D28 3.14051 -0.00005 -0.00296 0.00056 -0.00240 3.13811 D29 3.14032 0.00009 0.00193 0.00107 0.00299 -3.13987 D30 0.00329 0.00004 0.00016 0.00124 0.00139 0.00468 D31 0.00416 -0.00001 -0.00001 0.00039 0.00038 0.00454 D32 -3.13753 -0.00002 -0.00084 -0.00004 -0.00088 -3.13841 D33 3.14118 0.00004 0.00176 0.00022 0.00198 -3.14002 D34 -0.00051 0.00003 0.00093 -0.00021 0.00072 0.00022 D35 0.00331 0.00000 0.00038 -0.00108 -0.00070 0.00261 D36 3.13638 0.00002 0.00080 0.00014 0.00093 3.13731 D37 -3.13819 0.00001 0.00121 -0.00065 0.00056 -3.13763 D38 -0.00512 0.00004 0.00163 0.00056 0.00218 -0.00293 D39 -0.00940 0.00002 0.00045 0.00101 0.00145 -0.00794 D40 3.11504 0.00002 -0.00184 0.00185 -0.00001 3.11503 D41 3.14069 -0.00001 0.00003 -0.00020 -0.00017 3.14052 D42 -0.01806 -0.00001 -0.00225 0.00064 -0.00163 -0.01968 D43 1.54964 0.00000 0.00382 0.00785 0.01167 1.56131 D44 -1.52747 0.00005 0.00511 0.01037 0.01548 -1.51200 D45 -0.52944 -0.00005 0.00100 0.00656 0.00755 -0.52189 D46 2.67663 0.00000 0.00228 0.00908 0.01136 2.68799 D47 -2.64706 0.00018 0.00286 0.00706 0.00992 -2.63714 D48 0.55901 0.00024 0.00414 0.00958 0.01372 0.57273 D49 -0.68626 -0.00021 0.00185 -0.00479 -0.00294 -0.68920 D50 -2.79919 0.00027 0.00640 -0.00311 0.00329 -2.79589 D51 1.37593 0.00019 0.00588 -0.00312 0.00275 1.37869 D52 -3.08595 0.00016 0.00391 0.00335 0.00725 -3.07870 D53 0.06858 0.00007 0.00165 0.00238 0.00403 0.07261 D54 -0.00844 0.00009 0.00257 0.00083 0.00340 -0.00504 D55 -3.13709 0.00000 0.00032 -0.00014 0.00018 -3.13691 D56 3.09044 -0.00015 -0.00443 -0.00326 -0.00770 3.08274 D57 -0.08311 -0.00017 -0.00416 -0.00443 -0.00860 -0.09171 D58 0.01264 -0.00010 -0.00320 -0.00074 -0.00394 0.00870 D59 3.12228 -0.00012 -0.00294 -0.00191 -0.00485 3.11743 D60 0.00587 -0.00002 -0.00052 -0.00040 -0.00092 0.00494 D61 -3.13484 -0.00006 -0.00254 0.00018 -0.00236 -3.13720 D62 3.13450 0.00006 0.00174 0.00056 0.00230 3.13680 D63 -0.00620 0.00003 -0.00029 0.00115 0.00086 -0.00534 D64 -0.00740 -0.00003 -0.00092 -0.00011 -0.00102 -0.00842 D65 -3.13393 -0.00003 -0.00048 -0.00065 -0.00113 -3.13507 D66 3.13330 0.00000 0.00111 -0.00069 0.00042 3.13372 D67 0.00677 0.00000 0.00155 -0.00124 0.00031 0.00708 D68 0.01166 0.00001 0.00027 0.00019 0.00046 0.01212 D69 -3.13295 0.00005 0.00181 0.00054 0.00235 -3.13060 D70 3.13818 0.00001 -0.00016 0.00073 0.00057 3.13875 D71 -0.00642 0.00005 0.00137 0.00108 0.00245 -0.00397 D72 -0.01435 0.00005 0.00180 0.00025 0.00204 -0.01231 D73 -3.12341 0.00008 0.00155 0.00143 0.00298 -3.12043 D74 3.13025 0.00001 0.00027 -0.00011 0.00016 3.13041 D75 0.02118 0.00004 0.00002 0.00108 0.00110 0.02228 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.085743 0.001800 NO RMS Displacement 0.015632 0.001200 NO Predicted change in Energy=-2.069140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297202 0.056729 -0.210574 2 6 0 0.062281 0.006705 1.247602 3 6 0 1.236133 0.606410 1.717043 4 6 0 1.579894 0.531802 3.067513 5 6 0 0.747841 -0.138299 3.967056 6 6 0 -0.427471 -0.738592 3.509321 7 6 0 -0.765128 -0.670165 2.156889 8 1 0 -1.673350 -1.165808 1.813170 9 1 0 -1.077676 -1.265314 4.203901 10 1 0 1.013798 -0.194105 5.019746 11 1 0 2.496733 0.999645 3.418051 12 1 0 1.885908 1.127378 1.016672 13 6 0 -0.238746 -1.328524 -0.880845 14 6 0 1.173401 -1.846453 -0.895244 15 6 0 1.662503 -2.607498 0.173937 16 6 0 2.994571 -3.022630 0.192021 17 6 0 3.851150 -2.675734 -0.855586 18 6 0 3.365145 -1.920394 -1.925301 19 6 0 2.034129 -1.500190 -1.943578 20 1 0 1.642087 -0.929208 -2.780268 21 1 0 4.025238 -1.656242 -2.748587 22 1 0 4.887794 -3.004251 -0.844762 23 1 0 3.363956 -3.616832 1.024801 24 1 0 0.996933 -2.883585 0.989903 25 1 0 -0.881444 -2.020300 -0.307714 26 8 0 -0.717331 -1.202593 -2.212968 27 1 0 -1.469871 -0.581312 -2.138116 28 8 0 -1.602050 0.625096 -0.449423 29 1 0 -2.162305 0.397680 0.313333 30 1 0 0.400443 0.705096 -0.754153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502667 0.000000 3 C 2.523682 1.399268 0.000000 4 C 3.807234 2.427128 1.395531 0.000000 5 C 4.310770 2.808281 2.419830 1.396612 0.000000 6 C 3.806196 2.431193 2.790855 2.416322 1.396865 7 C 2.520359 1.403411 2.414157 2.788026 2.418400 8 H 2.735675 2.169578 3.408091 3.877996 3.399583 9 H 4.673813 3.414269 3.878340 3.403481 2.158418 10 H 5.397952 3.895482 3.405599 2.158384 1.087200 11 H 4.675690 3.409301 2.153410 1.087358 2.157532 12 H 2.723672 2.152871 1.088180 2.157384 3.406156 13 C 1.540002 2.530562 3.559250 4.728403 5.088431 14 C 2.500710 3.043119 3.583925 4.639480 5.171156 15 C 3.329624 3.247696 3.590567 4.270224 4.617499 16 C 4.525517 4.346200 4.311349 4.785787 5.255287 17 C 5.009113 5.096509 4.922316 5.553160 6.271122 18 C 4.501343 4.968898 4.917734 5.841967 6.689246 19 C 3.295816 4.042592 4.298222 5.426450 6.200393 20 H 3.366933 4.426676 4.769562 6.027848 6.852122 21 H 5.297100 5.868556 5.730668 6.677893 7.625309 22 H 6.054418 6.060481 5.738846 6.225092 6.964659 23 H 5.331536 4.907211 4.779394 4.956482 5.253676 24 H 3.429487 3.048567 3.572956 4.039947 4.057349 25 H 2.159821 2.723669 3.934893 4.895259 4.946731 26 O 2.402495 3.747765 4.746947 6.014054 6.439887 27 H 2.344711 3.762491 4.857509 6.135035 6.510578 28 O 1.443163 2.456074 3.570603 4.743660 5.060637 29 H 1.967063 2.444280 3.682846 4.648392 4.701692 30 H 1.096616 2.146888 2.610541 4.003281 4.808514 6 7 8 9 10 6 C 0.000000 7 C 1.395624 0.000000 8 H 2.147477 1.090262 0.000000 9 H 1.087494 2.154564 2.465831 0.000000 10 H 2.157569 3.403992 4.295008 2.487439 0.000000 11 H 3.403053 3.875375 4.965322 4.303951 2.487884 12 H 3.879030 3.399890 4.308298 4.966512 4.304823 13 C 4.433644 3.152514 3.056515 5.153877 6.137813 14 C 4.815636 3.802245 3.987828 5.604137 6.143520 15 C 4.357246 3.684936 3.986661 5.054765 5.452261 16 C 5.285044 4.850787 5.278769 5.980513 5.935567 17 C 6.411827 5.865776 6.318404 7.202848 6.980586 18 C 6.731695 5.940245 6.319177 7.598349 7.532768 19 C 6.031055 5.033748 5.288702 6.894200 7.157851 20 H 6.624072 5.498846 5.669900 7.502579 7.859729 21 H 7.734993 6.927024 7.316014 8.633056 8.458938 22 H 7.234867 6.812738 7.313896 8.006231 7.569493 23 H 5.369546 5.197481 5.657163 5.946799 5.761762 24 H 3.602415 3.060383 3.280082 4.153624 4.844917 25 H 4.051990 2.812590 2.419798 4.578557 5.942118 26 O 5.748384 4.402433 4.138250 6.427285 7.505066 27 H 5.744987 4.353346 3.999462 6.390841 7.586404 28 O 4.348671 3.028366 2.886477 5.049955 6.117643 29 H 3.809869 2.547763 2.221055 4.367893 5.708604 30 H 4.576777 3.424042 3.793685 5.536213 5.875600 11 12 13 14 15 11 H 0.000000 12 H 2.481138 0.000000 13 C 5.602118 3.761141 0.000000 14 C 5.334416 3.606489 1.504200 0.000000 15 C 4.922570 3.835285 2.522517 1.400557 0.000000 16 C 5.180136 4.373986 3.804653 2.425325 1.395374 17 C 5.797139 4.672385 4.306143 2.803501 2.419659 18 C 6.150787 4.486899 3.798583 2.422855 2.788890 19 C 5.933822 3.960955 2.514922 1.399912 2.418286 20 H 6.547522 4.325014 2.702738 2.148096 3.397705 21 H 6.886036 5.148053 4.666629 3.406470 3.876668 22 H 6.318222 5.435680 5.393587 3.890985 3.405534 23 H 5.271772 4.969127 4.674110 3.408716 2.153524 24 H 4.819209 4.108384 2.728520 2.158834 1.088580 25 H 5.866300 4.395465 1.104579 2.144249 2.654892 26 O 6.847513 4.757751 1.421075 2.392868 3.651669 27 H 7.007450 4.912592 1.911733 3.183111 4.388939 28 O 5.647802 3.816750 2.421024 3.743053 4.636330 29 H 5.631009 4.173149 2.847090 4.198063 4.866178 30 H 4.678512 2.349627 2.135468 2.669789 3.664346 16 17 18 19 20 16 C 0.000000 17 C 1.396977 0.000000 18 C 2.415637 1.396793 0.000000 19 C 2.793038 2.422230 1.395890 0.000000 20 H 3.878934 3.410969 2.163873 1.086171 0.000000 21 H 3.402421 2.157110 1.087795 2.153348 2.491785 22 H 2.158599 1.087507 2.158882 3.407786 4.311218 23 H 1.087678 2.158443 3.403088 3.880707 4.966558 24 H 2.155576 3.405229 3.877445 3.405124 4.295346 25 H 4.034587 4.809075 4.545337 3.383360 3.697595 26 O 4.782753 4.988351 4.155069 2.780587 2.442011 27 H 5.596501 5.860439 5.021535 3.627698 3.196509 28 O 5.903075 6.387319 5.773281 4.468909 4.286389 29 H 6.189234 6.853750 6.398255 5.128900 5.079803 30 H 4.639040 4.831943 4.129679 2.991145 2.884055 21 22 23 24 25 21 H 0.000000 22 H 2.487103 0.000000 23 H 4.303448 2.488494 0.000000 24 H 4.965210 4.303412 2.478239 0.000000 25 H 5.492352 5.877132 4.727360 2.440773 0.000000 26 O 4.794231 6.044451 5.741829 4.002852 2.079801 27 H 5.632440 6.925554 6.525665 4.601096 2.401521 28 O 6.492845 7.446243 6.695410 4.597523 2.745447 29 H 7.202753 7.913168 6.867464 4.604915 2.805875 30 H 4.763699 5.822696 5.534090 4.034373 3.044721 26 27 28 29 30 26 O 0.000000 27 H 0.978728 0.000000 28 O 2.689474 2.079562 0.000000 29 H 3.321299 2.729010 0.973345 0.000000 30 H 2.648932 2.658623 2.027126 2.793154 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472079 1.489973 0.511366 2 6 0 -1.443352 0.356274 0.340012 3 6 0 -1.521458 -0.669692 1.288296 4 6 0 -2.404618 -1.735324 1.109515 5 6 0 -3.226944 -1.783080 -0.018326 6 6 0 -3.158546 -0.762897 -0.970050 7 6 0 -2.268545 0.297549 -0.793641 8 1 0 -2.210780 1.071940 -1.558920 9 1 0 -3.793279 -0.796175 -1.852461 10 1 0 -3.917233 -2.611581 -0.156499 11 1 0 -2.452622 -2.527488 1.852831 12 1 0 -0.880007 -0.634217 2.166600 13 6 0 0.645443 1.475149 -0.548130 14 6 0 1.511144 0.256283 -0.382159 15 6 0 1.194606 -0.936211 -1.044972 16 6 0 1.956456 -2.085342 -0.830143 17 6 0 3.037897 -2.054285 0.053636 18 6 0 3.358578 -0.865350 0.712900 19 6 0 2.595312 0.284383 0.503020 20 1 0 2.848700 1.218441 0.996069 21 1 0 4.205902 -0.833001 1.394290 22 1 0 3.635564 -2.948090 0.216668 23 1 0 1.705197 -3.005572 -1.352720 24 1 0 0.355402 -0.963164 -1.737805 25 1 0 0.177071 1.463707 -1.548425 26 8 0 1.431743 2.647829 -0.386864 27 1 0 0.777686 3.347481 -0.185355 28 8 0 -1.108426 2.785018 0.486056 29 1 0 -1.877012 2.719766 -0.107593 30 1 0 0.015507 1.430603 1.491826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7340887 0.4507230 0.3247380 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.0728966685 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001578 -0.000199 -0.000018 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013408481 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1267941132 words. Actual scratch disk usage= 1252836108 words. GetIJB would need an additional 55816037 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049479750D+00 E2= -0.2897166551D+00 alpha-beta T2 = 0.5393969471D+00 E2= -0.1565937003D+01 beta-beta T2 = 0.1049479750D+00 E2= -0.2897166551D+00 ANorm= 0.1322608369D+01 E2 = -0.2145370313D+01 EUMP2 = -0.69015877879467D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.16D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=4.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=2.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.37D-05 Max=8.94D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=5.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.55D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.58D-06 Max=3.74D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.47D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=4.07D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.99D-08 Max=1.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=4.16D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.64D-09 Max=1.76D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.23D-09 Max=8.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.21D-10 Max=2.71D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.88D-10 Max=9.83D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.62D-11 Max=3.11D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.18D-11 Max=7.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161315 0.000261666 -0.000174189 2 6 -0.000070686 0.000031164 0.000132982 3 6 0.000047976 -0.000033501 -0.000013671 4 6 0.000035214 -0.000031253 -0.000097683 5 6 -0.000080452 -0.000027294 0.000006285 6 6 0.000018710 -0.000029049 0.000002619 7 6 0.000120868 0.000010877 -0.000036762 8 1 -0.000046167 -0.000050204 -0.000000703 9 1 0.000011235 -0.000001100 0.000002424 10 1 0.000008256 0.000009028 -0.000004916 11 1 -0.000020142 0.000017967 0.000023936 12 1 0.000005523 -0.000032487 -0.000011773 13 6 0.000135108 -0.000062121 0.000001856 14 6 -0.000020496 -0.000210355 0.000149351 15 6 -0.000033872 -0.000006683 -0.000137624 16 6 0.000054256 0.000042633 0.000068881 17 6 -0.000026434 -0.000080762 0.000024432 18 6 -0.000017808 0.000059878 -0.000065103 19 6 0.000032524 0.000162452 0.000055111 20 1 -0.000017393 -0.000070251 -0.000046612 21 1 0.000002317 -0.000008522 0.000013283 22 1 0.000010713 0.000031885 0.000029179 23 1 0.000012325 -0.000039480 -0.000032764 24 1 -0.000027877 0.000027686 0.000001184 25 1 -0.000023571 0.000080302 0.000166451 26 8 -0.000071835 0.000121509 -0.000042134 27 1 0.000005965 -0.000083620 -0.000097175 28 8 0.000142257 -0.000265531 0.000086262 29 1 -0.000004371 0.000127042 -0.000045287 30 1 -0.000020829 0.000048125 0.000042157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265531 RMS 0.000079501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336298 RMS 0.000056415 Search for a local minimum. Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.29D-05 DEPred=-2.07D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.8639D+00 3.1922D-01 Trust test= 1.59D+00 RLast= 1.06D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00468 0.00537 0.00698 0.01545 Eigenvalues --- 0.01853 0.01939 0.02645 0.02815 0.02832 Eigenvalues --- 0.02837 0.02840 0.02846 0.02851 0.02855 Eigenvalues --- 0.02859 0.02861 0.02866 0.02867 0.02867 Eigenvalues --- 0.02868 0.02870 0.02906 0.04714 0.05225 Eigenvalues --- 0.05920 0.06862 0.07938 0.08326 0.15777 Eigenvalues --- 0.15896 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16055 0.16128 Eigenvalues --- 0.18005 0.18246 0.20234 0.21533 0.21979 Eigenvalues --- 0.21995 0.22000 0.22088 0.23320 0.23535 Eigenvalues --- 0.24670 0.25066 0.25604 0.30707 0.31706 Eigenvalues --- 0.31747 0.31859 0.33057 0.33219 0.33246 Eigenvalues --- 0.33251 0.33270 0.33291 0.33310 0.33362 Eigenvalues --- 0.33429 0.33565 0.34055 0.44356 0.45960 Eigenvalues --- 0.50417 0.50476 0.50493 0.50644 0.52884 Eigenvalues --- 0.56101 0.56497 0.56540 0.56769 0.56810 Eigenvalues --- 0.56893 0.57061 0.59157 0.59929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.55816961D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95918 0.27992 -0.20170 -0.13478 0.09737 Iteration 1 RMS(Cart)= 0.00700791 RMS(Int)= 0.00005885 Iteration 2 RMS(Cart)= 0.00005887 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83963 0.00001 -0.00032 0.00001 -0.00031 2.83932 R2 2.91018 -0.00001 -0.00018 -0.00036 -0.00054 2.90964 R3 2.72718 -0.00019 0.00023 -0.00032 -0.00009 2.72709 R4 2.07230 -0.00001 0.00022 0.00008 0.00030 2.07261 R5 2.64423 -0.00003 0.00018 -0.00017 0.00001 2.64424 R6 2.65206 -0.00004 0.00010 0.00001 0.00012 2.65218 R7 2.63717 -0.00005 0.00010 -0.00017 -0.00007 2.63710 R8 2.05636 0.00000 -0.00001 0.00002 0.00001 2.05637 R9 2.63921 0.00004 0.00018 0.00006 0.00025 2.63946 R10 2.05481 0.00000 0.00001 0.00002 0.00002 2.05483 R11 2.63969 -0.00005 0.00014 -0.00016 -0.00002 2.63967 R12 2.05451 0.00000 0.00001 0.00002 0.00003 2.05454 R13 2.63735 -0.00002 0.00023 -0.00009 0.00014 2.63749 R14 2.05507 0.00000 0.00000 0.00001 0.00002 2.05508 R15 2.06030 0.00006 0.00000 0.00013 0.00013 2.06043 R16 2.84253 0.00000 0.00022 -0.00016 0.00007 2.84259 R17 2.08735 0.00005 -0.00016 0.00017 0.00000 2.08736 R18 2.68544 0.00016 0.00000 0.00014 0.00013 2.68558 R19 2.64667 -0.00009 0.00022 -0.00030 -0.00008 2.64659 R20 2.64545 0.00003 -0.00005 0.00005 0.00000 2.64545 R21 2.63687 0.00004 0.00009 -0.00001 0.00008 2.63695 R22 2.05712 0.00001 -0.00002 0.00007 0.00006 2.05717 R23 2.63990 -0.00002 0.00016 -0.00006 0.00009 2.64000 R24 2.05541 0.00000 0.00001 0.00002 0.00003 2.05544 R25 2.63956 0.00007 0.00012 0.00008 0.00020 2.63976 R26 2.05509 0.00000 0.00002 0.00002 0.00004 2.05513 R27 2.63785 0.00000 0.00015 -0.00004 0.00011 2.63796 R28 2.05564 -0.00001 -0.00001 0.00000 -0.00002 2.05562 R29 2.05257 0.00001 0.00004 0.00006 0.00010 2.05266 R30 1.84953 -0.00007 -0.00004 -0.00026 -0.00030 1.84923 R31 1.83935 -0.00006 -0.00010 -0.00025 -0.00034 1.83901 A1 1.96419 -0.00034 0.00044 -0.00150 -0.00106 1.96313 A2 1.97145 0.00018 -0.00119 0.00085 -0.00034 1.97111 A3 1.92677 0.00004 0.00059 0.00008 0.00067 1.92744 A4 1.89288 0.00006 -0.00009 -0.00003 -0.00011 1.89277 A5 1.86705 0.00014 -0.00070 0.00037 -0.00034 1.86671 A6 1.83415 -0.00006 0.00099 0.00033 0.00133 1.83547 A7 2.10828 -0.00005 0.00079 0.00002 0.00081 2.10909 A8 2.09872 0.00001 -0.00092 -0.00030 -0.00123 2.09749 A9 2.07594 0.00004 0.00018 0.00022 0.00040 2.07634 A10 2.10411 -0.00003 -0.00013 -0.00022 -0.00035 2.10376 A11 2.08310 0.00000 0.00002 -0.00005 -0.00003 2.08307 A12 2.09594 0.00003 0.00011 0.00026 0.00037 2.09631 A13 2.09692 0.00000 0.00002 0.00006 0.00008 2.09700 A14 2.09055 0.00002 -0.00003 0.00016 0.00012 2.09067 A15 2.09571 -0.00002 0.00001 -0.00022 -0.00020 2.09550 A16 2.09025 0.00001 0.00006 0.00014 0.00020 2.09045 A17 2.09732 -0.00002 -0.00001 -0.00017 -0.00018 2.09714 A18 2.09561 0.00001 -0.00006 0.00003 -0.00002 2.09559 A19 2.09444 -0.00002 -0.00004 -0.00017 -0.00021 2.09423 A20 2.09661 0.00000 0.00003 -0.00001 0.00002 2.09663 A21 2.09212 0.00002 0.00001 0.00019 0.00019 2.09231 A22 2.10466 0.00000 -0.00010 -0.00002 -0.00011 2.10455 A23 2.10148 0.00002 -0.00063 -0.00006 -0.00070 2.10079 A24 2.07688 -0.00002 0.00071 0.00008 0.00079 2.07767 A25 1.92786 -0.00004 -0.00113 -0.00039 -0.00151 1.92634 A26 1.89171 -0.00009 0.00099 -0.00101 -0.00002 1.89169 A27 1.89178 0.00007 0.00022 0.00046 0.00068 1.89246 A28 1.91300 0.00002 0.00031 0.00005 0.00037 1.91337 A29 1.91528 0.00001 0.00025 -0.00002 0.00023 1.91550 A30 1.92403 0.00004 -0.00064 0.00090 0.00025 1.92429 A31 2.10324 0.00001 0.00015 -0.00003 0.00012 2.10336 A32 2.09349 -0.00004 -0.00012 -0.00025 -0.00038 2.09312 A33 2.08445 0.00003 -0.00003 0.00015 0.00012 2.08458 A34 2.10010 0.00002 -0.00003 0.00001 -0.00001 2.10008 A35 2.09038 -0.00005 0.00003 -0.00024 -0.00021 2.09017 A36 2.09267 0.00002 -0.00001 0.00024 0.00023 2.09290 A37 2.09642 -0.00003 0.00002 -0.00011 -0.00009 2.09633 A38 2.09053 0.00004 0.00001 0.00024 0.00025 2.09078 A39 2.09623 -0.00001 -0.00003 -0.00013 -0.00016 2.09607 A40 2.08891 0.00001 0.00000 0.00014 0.00014 2.08905 A41 2.09672 -0.00002 0.00000 -0.00014 -0.00014 2.09658 A42 2.09746 0.00000 0.00000 0.00001 0.00001 2.09746 A43 2.09970 -0.00001 -0.00007 -0.00011 -0.00018 2.09952 A44 2.09416 0.00000 0.00000 -0.00006 -0.00006 2.09410 A45 2.08933 0.00002 0.00007 0.00017 0.00024 2.08957 A46 2.09671 -0.00002 0.00010 -0.00008 0.00002 2.09673 A47 2.07711 0.00002 -0.00019 0.00005 -0.00013 2.07698 A48 2.10889 0.00000 0.00009 -0.00001 0.00008 2.10897 A49 1.81678 0.00019 0.00066 0.00023 0.00089 1.81767 A50 1.87415 0.00015 0.00060 0.00059 0.00119 1.87533 D1 1.96325 -0.00002 0.00544 -0.00037 0.00508 1.96833 D2 -1.15461 0.00005 0.00358 0.00278 0.00636 -1.14824 D3 -2.16917 -0.00007 0.00476 -0.00091 0.00384 -2.16533 D4 0.99615 0.00001 0.00290 0.00223 0.00513 1.00128 D5 -0.12140 0.00000 0.00565 0.00010 0.00575 -0.11565 D6 3.04393 0.00007 0.00379 0.00325 0.00703 3.05096 D7 -1.14079 0.00009 -0.00339 0.00379 0.00040 -1.14039 D8 0.95525 0.00003 -0.00306 0.00299 -0.00007 0.95518 D9 3.04352 0.00006 -0.00315 0.00376 0.00061 3.04413 D10 2.94836 0.00005 -0.00211 0.00378 0.00167 2.95004 D11 -1.23878 -0.00001 -0.00177 0.00297 0.00120 -1.23758 D12 0.84949 0.00002 -0.00186 0.00374 0.00189 0.85138 D13 0.97825 0.00002 -0.00287 0.00322 0.00036 0.97861 D14 3.07429 -0.00004 -0.00253 0.00242 -0.00011 3.07418 D15 -1.12062 0.00000 -0.00262 0.00319 0.00057 -1.12005 D16 -0.55465 0.00017 0.01858 0.00952 0.02810 -0.52655 D17 1.63513 -0.00009 0.01824 0.00815 0.02639 1.66152 D18 -2.65620 0.00006 0.01788 0.00872 0.02660 -2.62960 D19 -3.11701 0.00004 -0.00120 0.00163 0.00042 -3.11659 D20 0.01648 0.00003 -0.00177 0.00104 -0.00074 0.01574 D21 0.00116 -0.00003 0.00060 -0.00148 -0.00087 0.00028 D22 3.13464 -0.00004 0.00003 -0.00207 -0.00203 3.13261 D23 3.12433 -0.00005 0.00141 -0.00192 -0.00051 3.12382 D24 0.00162 -0.00003 0.00247 -0.00154 0.00092 0.00254 D25 0.00603 0.00002 -0.00043 0.00117 0.00074 0.00678 D26 -3.11668 0.00004 0.00063 0.00155 0.00217 -3.11451 D27 -0.00645 0.00001 -0.00046 0.00059 0.00012 -0.00632 D28 3.13811 0.00002 -0.00071 0.00076 0.00006 3.13817 D29 -3.13987 0.00002 0.00011 0.00119 0.00129 -3.13858 D30 0.00468 0.00003 -0.00013 0.00136 0.00123 0.00591 D31 0.00454 0.00001 0.00014 0.00063 0.00077 0.00532 D32 -3.13841 0.00000 -0.00017 -0.00003 -0.00020 -3.13861 D33 -3.14002 0.00001 0.00038 0.00046 0.00084 -3.13918 D34 0.00022 -0.00001 0.00007 -0.00021 -0.00013 0.00008 D35 0.00261 -0.00002 0.00003 -0.00094 -0.00090 0.00170 D36 3.13731 -0.00002 0.00002 -0.00079 -0.00078 3.13653 D37 -3.13763 -0.00001 0.00034 -0.00027 0.00007 -3.13756 D38 -0.00293 -0.00001 0.00033 -0.00013 0.00020 -0.00273 D39 -0.00794 0.00000 0.00011 0.00003 0.00014 -0.00780 D40 3.11503 -0.00001 -0.00093 -0.00034 -0.00128 3.11375 D41 3.14052 0.00000 0.00013 -0.00011 0.00002 3.14054 D42 -0.01968 -0.00001 -0.00091 -0.00049 -0.00141 -0.02109 D43 1.56131 -0.00005 -0.00095 0.00505 0.00410 1.56541 D44 -1.51200 -0.00002 -0.00107 0.00739 0.00632 -1.50567 D45 -0.52189 0.00008 -0.00168 0.00651 0.00483 -0.51706 D46 2.68799 0.00011 -0.00180 0.00885 0.00705 2.69504 D47 -2.63714 0.00002 -0.00124 0.00537 0.00413 -2.63301 D48 0.57273 0.00005 -0.00136 0.00771 0.00636 0.57909 D49 -0.68920 -0.00001 -0.00053 -0.00726 -0.00780 -0.69699 D50 -2.79589 -0.00001 0.00056 -0.00706 -0.00650 -2.80239 D51 1.37869 -0.00006 0.00042 -0.00768 -0.00726 1.37143 D52 -3.07870 0.00004 0.00025 0.00255 0.00280 -3.07591 D53 0.07261 0.00002 0.00010 0.00164 0.00174 0.07435 D54 -0.00504 0.00001 0.00036 0.00020 0.00057 -0.00448 D55 -3.13691 -0.00001 0.00021 -0.00070 -0.00049 -3.13741 D56 3.08274 -0.00004 -0.00036 -0.00242 -0.00278 3.07996 D57 -0.09171 -0.00006 -0.00008 -0.00366 -0.00374 -0.09545 D58 0.00870 -0.00001 -0.00049 -0.00010 -0.00058 0.00811 D59 3.11743 -0.00003 -0.00021 -0.00133 -0.00154 3.11589 D60 0.00494 -0.00001 -0.00005 -0.00014 -0.00019 0.00476 D61 -3.13720 0.00001 -0.00053 0.00034 -0.00019 -3.13738 D62 3.13680 0.00001 0.00010 0.00077 0.00087 3.13767 D63 -0.00534 0.00003 -0.00037 0.00124 0.00087 -0.00447 D64 -0.00842 0.00000 -0.00014 -0.00004 -0.00018 -0.00860 D65 -3.13507 -0.00001 0.00003 -0.00061 -0.00058 -3.13565 D66 3.13372 -0.00002 0.00034 -0.00052 -0.00018 3.13354 D67 0.00708 -0.00003 0.00051 -0.00109 -0.00058 0.00650 D68 0.01212 0.00000 0.00001 0.00015 0.00016 0.01227 D69 -3.13060 0.00001 0.00029 0.00019 0.00049 -3.13011 D70 3.13875 0.00002 -0.00016 0.00072 0.00056 3.13931 D71 -0.00397 0.00002 0.00012 0.00076 0.00089 -0.00308 D72 -0.01231 0.00000 0.00030 -0.00008 0.00023 -0.01208 D73 -3.12043 0.00003 0.00002 0.00118 0.00121 -3.11922 D74 3.13041 0.00000 0.00002 -0.00012 -0.00010 3.13031 D75 0.02228 0.00003 -0.00026 0.00114 0.00088 0.02316 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.045172 0.001800 NO RMS Displacement 0.007014 0.001200 NO Predicted change in Energy=-5.215757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297008 0.056488 -0.213292 2 6 0 0.064051 0.006947 1.244344 3 6 0 1.236286 0.609718 1.713918 4 6 0 1.580530 0.534317 3.064182 5 6 0 0.750753 -0.139683 3.963117 6 6 0 -0.422354 -0.743942 3.504977 7 6 0 -0.760660 -0.674608 2.152676 8 1 0 -1.666266 -1.174050 1.807340 9 1 0 -1.070222 -1.274232 4.199039 10 1 0 1.017419 -0.196126 5.015608 11 1 0 2.495977 1.004461 3.415317 12 1 0 1.884643 1.132579 1.013632 13 6 0 -0.241473 -1.329808 -0.880989 14 6 0 1.170479 -1.848400 -0.894330 15 6 0 1.657835 -2.611621 0.174044 16 6 0 2.990598 -3.024530 0.194721 17 6 0 3.849419 -2.673304 -0.849669 18 6 0 3.365055 -1.916073 -1.918932 19 6 0 2.033283 -1.498185 -1.939641 20 1 0 1.642020 -0.926709 -2.776424 21 1 0 4.026939 -1.649042 -2.739835 22 1 0 4.886745 -2.999652 -0.836527 23 1 0 3.358947 -3.620334 1.026836 24 1 0 0.990480 -2.890218 0.987734 25 1 0 -0.884651 -2.019517 -0.305904 26 8 0 -0.720314 -1.206293 -2.213321 27 1 0 -1.476388 -0.589445 -2.139479 28 8 0 -1.601768 0.625642 -0.450460 29 1 0 -2.154337 0.421585 0.324184 30 1 0 0.401350 0.702547 -0.759024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502505 0.000000 3 C 2.524122 1.399274 0.000000 4 C 3.807270 2.426858 1.395494 0.000000 5 C 4.310299 2.807986 2.419967 1.396743 0.000000 6 C 3.805513 2.431232 2.791304 2.416566 1.396854 7 C 2.519381 1.403472 2.414497 2.788102 2.418307 8 H 2.733505 2.169266 3.408132 3.878125 3.399892 9 H 4.673045 3.414414 3.878799 3.403710 2.158428 10 H 5.397493 3.895200 3.405649 2.158403 1.087214 11 H 4.676133 3.409167 2.153462 1.087370 2.157535 12 H 2.724503 2.152865 1.088186 2.157581 3.406437 13 C 1.539715 2.529288 3.560769 4.728534 5.085889 14 C 2.499186 3.039806 3.584638 4.638458 5.166301 15 C 3.330202 3.246935 3.595266 4.272680 4.614146 16 C 4.524103 4.342377 4.311998 4.784087 5.247861 17 C 5.004958 5.088973 4.917182 5.545712 6.259702 18 C 4.495655 4.959934 4.910079 5.832698 6.677472 19 C 3.290523 4.034979 4.292662 5.419805 6.191361 20 H 3.360975 4.419081 4.763234 6.020885 6.843623 21 H 5.290442 5.858367 5.720634 6.666227 7.611906 22 H 6.049770 6.052111 5.732205 6.215748 6.951434 23 H 5.331317 4.905182 4.782375 4.957284 5.247794 24 H 3.432662 3.052488 3.582921 4.048115 4.059041 25 H 2.159560 2.722106 3.935852 4.894554 4.942960 26 O 2.402898 3.747349 4.748620 6.014619 6.438174 27 H 2.349119 3.765487 4.862639 6.138866 6.511844 28 O 1.443116 2.455626 3.569221 4.742159 5.059619 29 H 1.967701 2.437184 3.669207 4.633523 4.690032 30 H 1.096777 2.147350 2.611738 4.004456 4.809371 6 7 8 9 10 6 C 0.000000 7 C 1.395699 0.000000 8 H 2.148088 1.090331 0.000000 9 H 1.087503 2.154758 2.466886 0.000000 10 H 2.157557 3.403952 4.295519 2.487438 0.000000 11 H 3.403176 3.875464 4.965457 4.304003 2.487664 12 H 3.879480 3.400143 4.308070 4.966969 4.305037 13 C 4.428618 3.146739 3.046541 5.147485 6.135136 14 C 4.807375 3.793590 3.975034 5.593998 6.138469 15 C 4.348624 3.676427 3.972898 5.042964 5.448439 16 C 5.273246 4.840212 5.264144 5.965599 5.927415 17 C 6.397924 5.853348 6.303194 7.186775 6.968365 18 C 6.718419 5.927963 6.304752 7.583746 7.520469 19 C 6.020208 5.023091 5.275566 6.882244 7.148623 20 H 6.614457 5.489303 5.658342 7.492270 7.851091 21 H 7.720952 6.914282 7.301713 8.617976 8.444825 22 H 7.219656 6.799585 7.298275 7.988709 7.555060 23 H 5.358456 5.188060 5.643249 5.931661 5.754846 24 H 3.597099 3.054915 3.267306 4.143716 4.845888 25 H 4.045198 2.805132 2.406562 4.569945 5.938107 26 O 5.744692 4.398437 4.130567 6.422259 7.503170 27 H 5.744105 4.352254 3.994396 6.388327 7.587426 28 O 4.348823 3.028932 2.888029 5.050733 6.116645 29 H 3.804689 2.547029 2.232490 4.366417 5.696583 30 H 4.577393 3.424152 3.792477 5.536747 5.876523 11 12 13 14 15 11 H 0.000000 12 H 2.481578 0.000000 13 C 5.603632 3.764745 0.000000 14 C 5.335617 3.610621 1.504235 0.000000 15 C 4.927919 3.843876 2.522599 1.400515 0.000000 16 C 5.181665 4.378962 3.804670 2.425314 1.395414 17 C 5.792052 4.670866 4.305967 2.803423 2.419677 18 C 6.143210 4.481722 3.798430 2.422922 2.789074 19 C 5.928988 3.957883 2.514678 1.399912 2.418338 20 H 6.541889 4.320192 2.702352 2.148055 3.397710 21 H 6.875377 5.139588 4.666536 3.406611 3.876842 22 H 6.310854 5.432407 5.393419 3.890933 3.405538 23 H 5.276200 4.976337 4.674326 3.408815 2.153727 24 H 4.829929 4.121055 2.728500 2.158692 1.088610 25 H 5.866905 4.398394 1.104581 2.144548 2.654274 26 O 6.849345 4.761234 1.421146 2.393144 3.651034 27 H 7.012558 4.919756 1.912316 3.184536 4.389184 28 O 5.646171 3.815182 2.420650 3.742093 4.636258 29 H 5.614291 4.158631 2.859873 4.206187 4.873965 30 H 4.680143 2.351041 2.135080 2.667808 3.665116 16 17 18 19 20 16 C 0.000000 17 C 1.397027 0.000000 18 C 2.415869 1.396900 0.000000 19 C 2.793149 2.422249 1.395950 0.000000 20 H 3.879074 3.411098 2.164020 1.086222 0.000000 21 H 3.402586 2.157163 1.087786 2.153540 2.492177 22 H 2.158579 1.087530 2.159001 3.407860 4.311442 23 H 1.087694 2.158402 3.403247 3.880835 4.966713 24 H 2.155779 3.405383 3.877663 3.405101 4.295202 25 H 4.034629 4.809837 4.546708 3.384556 3.698887 26 O 4.782837 4.989402 4.157005 2.782517 2.444560 27 H 5.597508 5.862618 5.024753 3.630913 3.200611 28 O 5.901682 6.384188 5.769407 4.465635 4.282764 29 H 6.193773 6.855754 6.399992 5.132892 5.083699 30 H 4.637342 4.826362 4.121420 2.983334 2.874655 21 22 23 24 25 21 H 0.000000 22 H 2.487166 0.000000 23 H 4.303489 2.488280 0.000000 24 H 4.965418 4.303578 2.478756 0.000000 25 H 5.494087 5.878030 4.727254 2.438798 0.000000 26 O 4.796839 6.045727 5.741653 4.001147 2.080043 27 H 5.636469 6.927932 6.526277 4.599832 2.399429 28 O 6.488280 7.442622 6.694730 4.598851 2.744453 29 H 7.203047 7.913846 6.872199 4.614999 2.822781 30 H 4.753786 5.816447 5.533893 4.038094 3.044462 26 27 28 29 30 26 O 0.000000 27 H 0.978571 0.000000 28 O 2.690841 2.084453 0.000000 29 H 3.338464 2.747987 0.973163 0.000000 30 H 2.648920 2.664732 2.028203 2.789949 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469827 1.491215 0.512034 2 6 0 -1.440471 0.357124 0.341129 3 6 0 -1.521703 -0.666938 1.291217 4 6 0 -2.404450 -1.732670 1.111287 5 6 0 -3.222929 -1.782416 -0.019424 6 6 0 -3.150557 -0.764663 -0.973438 7 6 0 -2.261032 0.296081 -0.795835 8 1 0 -2.198434 1.068452 -1.562872 9 1 0 -3.781782 -0.800041 -1.858293 10 1 0 -3.912706 -2.611234 -0.158356 11 1 0 -2.455306 -2.523560 1.855787 12 1 0 -0.882318 -0.630259 2.170984 13 6 0 0.645459 1.476566 -0.549401 14 6 0 1.509914 0.256718 -0.383831 15 6 0 1.194090 -0.934330 -1.049490 16 6 0 1.952710 -2.085240 -0.832507 17 6 0 3.030284 -2.057166 0.056161 18 6 0 3.350600 -0.869465 0.718048 19 6 0 2.590443 0.281977 0.505873 20 1 0 2.844087 1.215467 0.999977 21 1 0 4.195237 -0.839532 1.402862 22 1 0 3.625088 -2.952527 0.221263 23 1 0 1.702152 -3.004548 -1.357074 24 1 0 0.357353 -0.958840 -1.745436 25 1 0 0.175160 1.465179 -1.548794 26 8 0 1.433129 2.648624 -0.389677 27 1 0 0.780189 3.350689 -0.193784 28 8 0 -1.107265 2.785672 0.486815 29 1 0 -1.890836 2.713974 -0.085830 30 1 0 0.020033 1.431657 1.491528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7330274 0.4518070 0.3254181 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.3336360651 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000258 0.000243 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013406795 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1267941132 words. Actual scratch disk usage= 1252836108 words. GetIJB would need an additional 55816721 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049504371D+00 E2= -0.2897196910D+00 alpha-beta T2 = 0.5393991776D+00 E2= -0.1565937460D+01 beta-beta T2 = 0.1049504371D+00 E2= -0.2897196910D+00 ANorm= 0.1322611074D+01 E2 = -0.2145376842D+01 EUMP2 = -0.69015878363670D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.16D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=4.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=2.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.37D-05 Max=8.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=5.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.54D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=3.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.47D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=4.09D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.01D-08 Max=1.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=4.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.64D-09 Max=1.74D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.23D-09 Max=8.61D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.22D-10 Max=2.70D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.90D-10 Max=9.90D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.70D-11 Max=3.10D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.20D-11 Max=7.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154114 0.000392948 -0.000187785 2 6 -0.000024772 -0.000079098 0.000108165 3 6 0.000002574 -0.000067442 -0.000028156 4 6 0.000006484 -0.000048654 -0.000015908 5 6 -0.000016471 -0.000011029 -0.000018076 6 6 0.000008809 0.000027017 -0.000057066 7 6 0.000059844 0.000004093 0.000028983 8 1 -0.000028449 0.000060433 0.000066439 9 1 0.000014161 -0.000006712 -0.000009038 10 1 0.000004228 0.000013537 -0.000010012 11 1 -0.000023729 0.000016457 0.000013402 12 1 -0.000016276 0.000008813 0.000014677 13 6 0.000113761 -0.000162573 0.000035190 14 6 -0.000087232 -0.000159643 0.000090837 15 6 -0.000014250 0.000015193 -0.000094850 16 6 0.000057736 0.000052531 0.000010027 17 6 -0.000048452 -0.000040456 0.000013172 18 6 -0.000066346 -0.000018042 -0.000002835 19 6 0.000077368 0.000083157 -0.000009437 20 1 0.000016272 -0.000024367 -0.000014343 21 1 -0.000002993 0.000006064 0.000008480 22 1 -0.000005770 0.000027821 0.000012669 23 1 -0.000010559 -0.000030222 -0.000033351 24 1 0.000006558 0.000011503 -0.000015359 25 1 0.000015269 0.000091369 0.000067807 26 8 0.000039225 0.000032319 -0.000041916 27 1 -0.000021089 0.000001678 -0.000010508 28 8 0.000079573 -0.000256216 -0.000097324 29 1 0.000024468 0.000025184 0.000054820 30 1 -0.000005829 0.000034338 0.000121295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392948 RMS 0.000074844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200153 RMS 0.000046611 Search for a local minimum. Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.84D-06 DEPred=-5.22D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.8639D+00 1.5912D-01 Trust test= 9.28D-01 RLast= 5.30D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00394 0.00545 0.00719 0.01550 Eigenvalues --- 0.01895 0.01957 0.02628 0.02825 0.02832 Eigenvalues --- 0.02837 0.02841 0.02851 0.02853 0.02858 Eigenvalues --- 0.02861 0.02865 0.02867 0.02867 0.02868 Eigenvalues --- 0.02870 0.02884 0.03021 0.04735 0.05316 Eigenvalues --- 0.05930 0.06880 0.07917 0.08311 0.15887 Eigenvalues --- 0.15899 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16003 0.16008 0.16050 0.16251 Eigenvalues --- 0.17880 0.18392 0.21126 0.21964 0.21975 Eigenvalues --- 0.21996 0.22056 0.22110 0.23333 0.23536 Eigenvalues --- 0.24689 0.25568 0.26847 0.30872 0.31706 Eigenvalues --- 0.31836 0.32011 0.33083 0.33219 0.33246 Eigenvalues --- 0.33252 0.33270 0.33291 0.33312 0.33362 Eigenvalues --- 0.33433 0.33709 0.34132 0.44138 0.45972 Eigenvalues --- 0.50447 0.50480 0.50487 0.50652 0.53076 Eigenvalues --- 0.56074 0.56497 0.56567 0.56776 0.56864 Eigenvalues --- 0.56912 0.57069 0.59313 0.60630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.03629896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03488 0.18172 -0.31567 0.13548 -0.03642 Iteration 1 RMS(Cart)= 0.00705450 RMS(Int)= 0.00002449 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83932 0.00009 0.00010 0.00000 0.00009 2.83942 R2 2.90964 0.00010 -0.00007 0.00001 -0.00007 2.90957 R3 2.72709 -0.00018 -0.00011 -0.00044 -0.00056 2.72654 R4 2.07261 -0.00004 0.00021 -0.00007 0.00014 2.07275 R5 2.64424 -0.00004 0.00009 0.00000 0.00009 2.64433 R6 2.65218 -0.00001 0.00007 -0.00003 0.00004 2.65222 R7 2.63710 -0.00003 0.00000 -0.00001 -0.00001 2.63709 R8 2.05637 -0.00001 0.00002 -0.00004 -0.00002 2.05635 R9 2.63946 -0.00005 0.00016 0.00003 0.00018 2.63964 R10 2.05483 -0.00001 0.00003 -0.00003 0.00000 2.05483 R11 2.63967 -0.00005 0.00002 -0.00001 0.00001 2.63968 R12 2.05454 -0.00001 0.00003 -0.00003 0.00000 2.05453 R13 2.63749 -0.00007 0.00014 -0.00002 0.00012 2.63761 R14 2.05508 -0.00001 0.00003 -0.00004 -0.00002 2.05507 R15 2.06043 -0.00003 -0.00006 0.00006 0.00000 2.06042 R16 2.84259 -0.00005 0.00011 -0.00016 -0.00005 2.84254 R17 2.08736 -0.00003 -0.00003 -0.00008 -0.00011 2.08724 R18 2.68558 0.00005 -0.00017 0.00031 0.00013 2.68571 R19 2.64659 -0.00009 0.00002 -0.00011 -0.00009 2.64650 R20 2.64545 0.00005 0.00000 0.00010 0.00010 2.64555 R21 2.63695 0.00000 0.00005 0.00007 0.00013 2.63708 R22 2.05717 -0.00002 0.00003 -0.00004 0.00000 2.05717 R23 2.64000 -0.00006 0.00011 -0.00004 0.00007 2.64007 R24 2.05544 -0.00001 0.00002 -0.00004 -0.00001 2.05543 R25 2.63976 -0.00002 0.00012 0.00009 0.00020 2.63996 R26 2.05513 -0.00001 0.00004 -0.00004 0.00000 2.05513 R27 2.63796 -0.00007 0.00010 -0.00004 0.00006 2.63802 R28 2.05562 -0.00001 0.00001 -0.00004 -0.00003 2.05559 R29 2.05266 -0.00001 0.00009 0.00000 0.00009 2.05275 R30 1.84923 0.00002 -0.00026 0.00003 -0.00024 1.84900 R31 1.83901 0.00002 -0.00018 0.00001 -0.00017 1.83884 A1 1.96313 -0.00006 0.00025 -0.00132 -0.00107 1.96206 A2 1.97111 0.00013 -0.00017 0.00045 0.00028 1.97139 A3 1.92744 -0.00006 0.00009 -0.00001 0.00008 1.92752 A4 1.89277 -0.00014 0.00011 -0.00085 -0.00073 1.89204 A5 1.86671 0.00010 -0.00045 0.00064 0.00019 1.86690 A6 1.83547 0.00004 0.00013 0.00127 0.00140 1.83687 A7 2.10909 -0.00012 0.00036 -0.00028 0.00007 2.10917 A8 2.09749 0.00014 -0.00049 0.00019 -0.00031 2.09719 A9 2.07634 -0.00002 0.00015 0.00006 0.00021 2.07654 A10 2.10376 0.00002 -0.00013 -0.00003 -0.00016 2.10360 A11 2.08307 -0.00001 -0.00002 0.00001 -0.00001 2.08306 A12 2.09631 -0.00001 0.00015 0.00002 0.00017 2.09648 A13 2.09700 0.00000 0.00004 -0.00001 0.00003 2.09703 A14 2.09067 0.00001 0.00005 0.00009 0.00013 2.09081 A15 2.09550 -0.00001 -0.00008 -0.00008 -0.00016 2.09534 A16 2.09045 -0.00001 0.00008 0.00000 0.00007 2.09053 A17 2.09714 -0.00001 -0.00006 -0.00009 -0.00015 2.09699 A18 2.09559 0.00002 -0.00002 0.00009 0.00007 2.09566 A19 2.09423 0.00002 -0.00008 0.00003 -0.00005 2.09418 A20 2.09663 -0.00001 0.00000 -0.00001 -0.00002 2.09661 A21 2.09231 -0.00001 0.00009 -0.00002 0.00007 2.09238 A22 2.10455 0.00000 -0.00004 -0.00005 -0.00009 2.10446 A23 2.10079 0.00005 -0.00041 0.00017 -0.00025 2.10054 A24 2.07767 -0.00005 0.00045 -0.00012 0.00034 2.07801 A25 1.92634 0.00020 -0.00074 0.00034 -0.00040 1.92594 A26 1.89169 -0.00010 0.00082 -0.00119 -0.00037 1.89132 A27 1.89246 -0.00007 0.00014 0.00018 0.00032 1.89277 A28 1.91337 -0.00003 0.00042 0.00003 0.00046 1.91382 A29 1.91550 -0.00008 -0.00026 0.00025 -0.00001 1.91549 A30 1.92429 0.00008 -0.00039 0.00038 0.00000 1.92428 A31 2.10336 0.00005 0.00009 0.00021 0.00030 2.10366 A32 2.09312 -0.00004 -0.00020 -0.00025 -0.00045 2.09266 A33 2.08458 -0.00001 0.00007 0.00001 0.00008 2.08466 A34 2.10008 0.00002 -0.00007 0.00009 0.00002 2.10010 A35 2.09017 -0.00002 -0.00002 -0.00017 -0.00018 2.08998 A36 2.09290 0.00000 0.00010 0.00008 0.00017 2.09308 A37 2.09633 -0.00001 0.00002 -0.00011 -0.00010 2.09624 A38 2.09078 0.00001 0.00006 0.00014 0.00020 2.09098 A39 2.09607 0.00000 -0.00008 -0.00002 -0.00010 2.09597 A40 2.08905 0.00001 0.00006 0.00006 0.00012 2.08917 A41 2.09658 0.00000 -0.00005 -0.00004 -0.00008 2.09650 A42 2.09746 0.00000 -0.00001 -0.00002 -0.00003 2.09743 A43 2.09952 0.00001 -0.00015 0.00002 -0.00013 2.09939 A44 2.09410 0.00000 -0.00001 -0.00003 -0.00004 2.09406 A45 2.08957 -0.00001 0.00016 0.00001 0.00017 2.08974 A46 2.09673 -0.00001 0.00007 -0.00006 0.00001 2.09674 A47 2.07698 0.00003 -0.00009 0.00011 0.00001 2.07699 A48 2.10897 -0.00001 0.00001 -0.00006 -0.00005 2.10892 A49 1.81767 0.00002 0.00018 0.00086 0.00104 1.81871 A50 1.87533 -0.00006 0.00026 0.00043 0.00070 1.87603 D1 1.96833 0.00001 -0.00052 -0.00550 -0.00602 1.96231 D2 -1.14824 0.00001 -0.00097 -0.00390 -0.00487 -1.15312 D3 -2.16533 -0.00013 -0.00030 -0.00730 -0.00760 -2.17294 D4 1.00128 -0.00012 -0.00075 -0.00571 -0.00646 0.99482 D5 -0.11565 -0.00003 -0.00019 -0.00542 -0.00561 -0.12126 D6 3.05096 -0.00003 -0.00063 -0.00383 -0.00446 3.04650 D7 -1.14039 0.00001 -0.00009 0.00036 0.00026 -1.14013 D8 0.95518 0.00004 0.00049 -0.00014 0.00035 0.95553 D9 3.04413 0.00004 0.00058 -0.00026 0.00032 3.04445 D10 2.95004 -0.00001 -0.00014 0.00134 0.00120 2.95124 D11 -1.23758 0.00002 0.00045 0.00084 0.00129 -1.23629 D12 0.85138 0.00001 0.00054 0.00072 0.00126 0.85263 D13 0.97861 -0.00004 -0.00013 -0.00003 -0.00016 0.97845 D14 3.07418 -0.00001 0.00046 -0.00053 -0.00007 3.07411 D15 -1.12005 -0.00001 0.00055 -0.00066 -0.00010 -1.12016 D16 -0.52655 0.00007 0.00908 0.00874 0.01782 -0.50873 D17 1.66152 -0.00002 0.00938 0.00670 0.01608 1.67761 D18 -2.62960 0.00004 0.00898 0.00767 0.01665 -2.61294 D19 -3.11659 0.00001 -0.00033 0.00123 0.00090 -3.11569 D20 0.01574 0.00002 -0.00094 0.00118 0.00024 0.01598 D21 0.00028 0.00001 0.00010 -0.00034 -0.00024 0.00004 D22 3.13261 0.00001 -0.00050 -0.00039 -0.00090 3.13172 D23 3.12382 -0.00002 0.00023 -0.00123 -0.00100 3.12282 D24 0.00254 -0.00004 0.00048 -0.00151 -0.00102 0.00151 D25 0.00678 -0.00001 -0.00021 0.00034 0.00013 0.00691 D26 -3.11451 -0.00003 0.00004 0.00006 0.00010 -3.11440 D27 -0.00632 0.00000 -0.00005 0.00007 0.00002 -0.00630 D28 3.13817 0.00001 -0.00027 0.00058 0.00030 3.13847 D29 -3.13858 -0.00001 0.00056 0.00012 0.00068 -3.13790 D30 0.00591 0.00001 0.00034 0.00063 0.00097 0.00687 D31 0.00532 0.00000 0.00011 0.00021 0.00031 0.00563 D32 -3.13861 0.00001 -0.00014 0.00018 0.00004 -3.13857 D33 -3.13918 -0.00002 0.00033 -0.00030 0.00003 -3.13915 D34 0.00008 -0.00001 0.00008 -0.00033 -0.00025 -0.00017 D35 0.00170 0.00000 -0.00022 -0.00021 -0.00042 0.00128 D36 3.13653 0.00001 0.00006 -0.00022 -0.00017 3.13636 D37 -3.13756 -0.00001 0.00003 -0.00018 -0.00015 -3.13771 D38 -0.00273 -0.00001 0.00031 -0.00020 0.00011 -0.00262 D39 -0.00780 0.00000 0.00027 -0.00007 0.00020 -0.00760 D40 3.11375 0.00003 0.00001 0.00021 0.00022 3.11397 D41 3.14054 0.00000 0.00000 -0.00005 -0.00005 3.14049 D42 -0.02109 0.00003 -0.00026 0.00023 -0.00003 -0.02113 D43 1.56541 0.00003 0.00253 0.00467 0.00721 1.57262 D44 -1.50567 0.00003 0.00323 0.00514 0.00837 -1.49730 D45 -0.51706 0.00004 0.00171 0.00591 0.00762 -0.50944 D46 2.69504 0.00004 0.00241 0.00638 0.00879 2.70382 D47 -2.63301 0.00001 0.00208 0.00526 0.00734 -2.62567 D48 0.57909 0.00001 0.00278 0.00573 0.00851 0.58760 D49 -0.69699 0.00008 -0.00082 -0.00111 -0.00192 -0.69891 D50 -2.80239 -0.00007 0.00016 -0.00178 -0.00162 -2.80401 D51 1.37143 -0.00003 0.00004 -0.00222 -0.00218 1.36925 D52 -3.07591 0.00000 0.00126 0.00048 0.00174 -3.07417 D53 0.07435 0.00000 0.00073 0.00031 0.00105 0.07540 D54 -0.00448 0.00000 0.00055 0.00000 0.00056 -0.00392 D55 -3.13741 0.00000 0.00003 -0.00016 -0.00014 -3.13754 D56 3.07996 0.00001 -0.00131 -0.00036 -0.00167 3.07830 D57 -0.09545 -0.00001 -0.00151 -0.00110 -0.00261 -0.09806 D58 0.00811 0.00000 -0.00062 0.00009 -0.00052 0.00759 D59 3.11589 -0.00001 -0.00082 -0.00064 -0.00146 3.11443 D60 0.00476 0.00000 -0.00017 -0.00007 -0.00025 0.00451 D61 -3.13738 0.00002 -0.00031 0.00055 0.00024 -3.13714 D62 3.13767 0.00000 0.00036 0.00009 0.00045 3.13812 D63 -0.00447 0.00001 0.00022 0.00072 0.00093 -0.00353 D64 -0.00860 0.00000 -0.00015 0.00005 -0.00011 -0.00871 D65 -3.13565 -0.00001 -0.00021 -0.00038 -0.00059 -3.13624 D66 3.13354 -0.00002 -0.00001 -0.00058 -0.00059 3.13295 D67 0.00650 -0.00003 -0.00007 -0.00101 -0.00108 0.00541 D68 0.01227 0.00000 0.00009 0.00005 0.00014 0.01241 D69 -3.13011 0.00000 0.00036 -0.00003 0.00033 -3.12978 D70 3.13931 0.00001 0.00015 0.00048 0.00063 3.13994 D71 -0.00308 0.00000 0.00042 0.00040 0.00082 -0.00226 D72 -0.01208 -0.00001 0.00030 -0.00012 0.00018 -0.01190 D73 -3.11922 0.00001 0.00051 0.00062 0.00113 -3.11809 D74 3.13031 0.00000 0.00003 -0.00004 -0.00002 3.13029 D75 0.02316 0.00002 0.00024 0.00070 0.00094 0.02410 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.028224 0.001800 NO RMS Displacement 0.007055 0.001200 NO Predicted change in Energy=-3.037998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299111 0.054672 -0.215153 2 6 0 0.063401 0.006561 1.242221 3 6 0 1.239339 0.604248 1.709172 4 6 0 1.585026 0.529033 3.059072 5 6 0 0.753103 -0.139629 3.960158 6 6 0 -0.423440 -0.739079 3.504511 7 6 0 -0.763362 -0.669883 2.152542 8 1 0 -1.671790 -1.165291 1.808814 9 1 0 -1.072823 -1.265285 4.200252 10 1 0 1.021049 -0.195789 5.012337 11 1 0 2.503097 0.995311 3.408497 12 1 0 1.889524 1.122320 1.007042 13 6 0 -0.242928 -1.332785 -0.880300 14 6 0 1.169563 -1.849841 -0.893211 15 6 0 1.655839 -2.617742 0.172232 16 6 0 2.989630 -3.027469 0.194363 17 6 0 3.850335 -2.668492 -0.845883 18 6 0 3.366959 -1.906839 -1.912590 19 6 0 2.034168 -1.492175 -1.934574 20 1 0 1.643392 -0.918184 -2.769926 21 1 0 4.030370 -1.634106 -2.730360 22 1 0 4.888574 -2.991862 -0.831371 23 1 0 3.357277 -3.627156 1.023985 24 1 0 0.986933 -2.901870 0.982726 25 1 0 -0.885400 -2.021544 -0.303404 26 8 0 -0.722506 -1.212510 -2.212741 27 1 0 -1.480231 -0.597687 -2.140610 28 8 0 -1.604989 0.620751 -0.451733 29 1 0 -2.152209 0.430441 0.330060 30 1 0 0.398579 0.700394 -0.762285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502555 0.000000 3 C 2.524260 1.399322 0.000000 4 C 3.807301 2.426781 1.395488 0.000000 5 C 4.310236 2.807889 2.420065 1.396839 0.000000 6 C 3.805444 2.431245 2.791524 2.416705 1.396857 7 C 2.519224 1.403495 2.414705 2.788212 2.418329 8 H 2.732948 2.169137 3.408206 3.878238 3.400055 9 H 4.672977 3.414461 3.879011 3.403826 2.158415 10 H 5.397426 3.895100 3.405673 2.158398 1.087212 11 H 4.676325 3.409178 2.153537 1.087368 2.157521 12 H 2.724657 2.152893 1.088175 2.157669 3.406591 13 C 1.539680 2.528395 3.557328 4.725086 5.083870 14 C 2.498787 3.038074 3.577684 4.631651 5.162698 15 C 3.333720 3.250800 3.594005 4.270954 4.615665 16 C 4.525828 4.343520 4.306685 4.777884 5.246225 17 C 5.003133 5.084973 4.904736 5.532130 6.251881 18 C 4.490979 4.952517 4.893821 5.816028 6.666666 19 C 3.285321 4.027674 4.278274 5.405878 6.182101 20 H 3.353600 4.410085 4.747987 6.006252 6.833213 21 H 5.284188 5.848934 5.701713 6.646533 7.598484 22 H 6.047576 6.047530 5.718679 6.200458 6.942341 23 H 5.334838 4.909292 4.781205 4.955437 5.250303 24 H 3.439471 3.062551 3.589470 4.054629 4.068138 25 H 2.159212 2.720734 3.931890 4.890265 4.940066 26 O 2.403200 3.747072 4.746667 6.012461 6.436860 27 H 2.351170 3.767156 4.864312 6.140195 6.512831 28 O 1.442821 2.455654 3.572112 4.744508 5.059996 29 H 1.967849 2.433237 3.665346 4.628624 4.684382 30 H 1.096850 2.147508 2.612321 4.004971 4.809656 6 7 8 9 10 6 C 0.000000 7 C 1.395764 0.000000 8 H 2.148354 1.090330 0.000000 9 H 1.087495 2.154852 2.467334 0.000000 10 H 2.157603 3.404015 4.295797 2.487489 0.000000 11 H 3.403227 3.875572 4.965569 4.303995 2.487467 12 H 3.879686 3.400289 4.308011 4.967167 4.305119 13 C 4.428504 3.147764 3.049760 5.148329 6.132990 14 C 4.807433 3.795406 3.980306 5.595834 6.134610 15 C 4.353948 3.683519 3.982603 5.049720 5.449351 16 C 5.276633 4.845372 5.272855 5.971261 5.925082 17 C 6.396383 5.854160 6.308795 7.188181 6.959731 18 C 6.713850 5.925783 6.307752 7.582222 7.509035 19 C 6.015866 5.020643 5.277683 6.880477 7.139090 20 H 6.608513 5.484962 5.658300 7.488770 7.840458 21 H 7.714345 6.910305 7.303322 8.614637 8.430547 22 H 7.217507 6.799979 7.303788 7.989778 7.544846 23 H 5.365428 5.196034 5.654047 5.940782 5.756665 24 H 3.609185 3.068186 3.281300 4.156136 4.854049 25 H 4.044545 2.805985 2.411026 4.570555 5.935067 26 O 5.744610 4.399068 4.132345 6.422770 7.501696 27 H 5.744928 4.353190 3.994599 6.388912 7.588318 28 O 4.347075 3.025941 2.881749 5.047900 6.117096 29 H 3.799153 2.541860 2.227976 4.361072 5.690822 30 H 4.577483 3.424030 3.791802 5.536758 5.876808 11 12 13 14 15 11 H 0.000000 12 H 2.481852 0.000000 13 C 5.599506 3.759914 0.000000 14 C 5.327091 3.600423 1.504209 0.000000 15 C 4.923963 3.839216 2.522747 1.400466 0.000000 16 C 5.172053 4.369374 3.804772 2.425340 1.395481 17 C 5.773929 4.652780 4.305822 2.803385 2.419700 18 C 6.122312 4.459021 3.798216 2.423001 2.789229 19 C 5.912351 3.938224 2.514372 1.399966 2.418401 20 H 6.524835 4.299968 2.701997 2.148152 3.397785 21 H 6.850691 5.113637 4.666326 3.406740 3.876980 22 H 6.290034 5.412999 5.393260 3.890897 3.405549 23 H 5.270932 4.971128 4.674604 3.408898 2.153902 24 H 4.834370 4.124241 2.728636 2.158532 1.088607 25 H 5.861871 4.393330 1.104522 2.144813 2.653219 26 O 6.846700 4.758270 1.421217 2.393172 3.649560 27 H 7.014067 4.921523 1.913025 3.185168 4.389167 28 O 5.649606 3.819845 2.419748 3.741238 4.637905 29 H 5.609611 4.156033 2.866930 4.210730 4.880323 30 H 4.680961 2.351905 2.135246 2.667443 3.669339 16 17 18 19 20 16 C 0.000000 17 C 1.397065 0.000000 18 C 2.416080 1.397007 0.000000 19 C 2.793280 2.422278 1.395981 0.000000 20 H 3.879234 3.411175 2.164058 1.086270 0.000000 21 H 3.402735 2.157224 1.087770 2.153658 2.492343 22 H 2.158561 1.087529 2.159079 3.407896 4.311536 23 H 1.087686 2.158368 3.403390 3.880959 4.966860 24 H 2.155943 3.405488 3.877817 3.405082 4.295154 25 H 4.034292 4.810406 4.548097 3.385974 3.700800 26 O 4.782069 4.989895 4.158835 2.784751 2.448379 27 H 5.597821 5.863401 5.026044 3.632293 3.202464 28 O 5.902328 6.382400 5.765682 4.461697 4.277186 29 H 6.197909 6.856877 6.399498 5.133300 5.082843 30 H 4.639578 4.824002 4.114869 2.976033 2.863560 21 22 23 24 25 21 H 0.000000 22 H 2.487201 0.000000 23 H 4.303535 2.488136 0.000000 24 H 4.965556 4.303703 2.479168 0.000000 25 H 5.495909 5.878694 4.726548 2.436131 0.000000 26 O 4.799532 6.046362 5.740343 3.998390 2.080057 27 H 5.638146 6.928770 6.526395 4.599063 2.399275 28 O 6.483348 7.440528 6.696756 4.602672 2.742541 29 H 7.200889 7.914146 6.877504 4.624336 2.831663 30 H 4.744799 5.813569 5.538262 4.045680 3.044358 26 27 28 29 30 26 O 0.000000 27 H 0.978446 0.000000 28 O 2.690868 2.086256 0.000000 29 H 3.348010 2.759132 0.973071 0.000000 30 H 2.649501 2.667343 2.029057 2.787940 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470698 1.491706 0.513349 2 6 0 -1.439510 0.355936 0.342761 3 6 0 -1.513035 -0.672610 1.288694 4 6 0 -2.393472 -1.740130 1.108089 5 6 0 -3.217226 -1.787212 -0.019020 6 6 0 -3.152216 -0.765182 -0.968987 7 6 0 -2.265068 0.297530 -0.790747 8 1 0 -2.208106 1.073663 -1.554417 9 1 0 -3.787456 -0.798610 -1.851029 10 1 0 -3.905165 -2.617497 -0.158281 11 1 0 -2.438754 -2.534472 1.849263 12 1 0 -0.869078 -0.638187 2.165198 13 6 0 0.642883 1.478294 -0.549840 14 6 0 1.508431 0.259107 -0.385363 15 6 0 1.197726 -0.929848 -1.057043 16 6 0 1.956111 -2.080893 -0.839522 17 6 0 3.028483 -2.054769 0.055535 18 6 0 3.344043 -0.868927 0.723240 19 6 0 2.584002 0.282518 0.510462 20 1 0 2.834610 1.214910 1.008283 21 1 0 4.184852 -0.840569 1.412792 22 1 0 3.622763 -2.950318 0.221496 23 1 0 1.709852 -2.998613 -1.368868 24 1 0 0.364773 -0.952653 -1.757567 25 1 0 0.170661 1.466695 -1.548259 26 8 0 1.430015 2.650986 -0.391488 27 1 0 0.777582 3.353517 -0.196198 28 8 0 -1.109722 2.785039 0.487452 29 1 0 -1.902218 2.708496 -0.071975 30 1 0 0.020621 1.432313 1.492205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7323234 0.4526026 0.3257795 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.4815639531 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.62D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000602 -0.000221 -0.000620 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013435473 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1268211668 words. Actual scratch disk usage= 1253101524 words. GetIJB would need an additional 55817039 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049500386D+00 E2= -0.2897161977D+00 alpha-beta T2 = 0.5393953378D+00 E2= -0.1565919724D+01 beta-beta T2 = 0.1049500386D+00 E2= -0.2897161977D+00 ANorm= 0.1322609321D+01 E2 = -0.2145352119D+01 EUMP2 = -0.69015878759215D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.16D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=4.91D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=2.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.36D-05 Max=8.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=5.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.53D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=3.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-07 Max=1.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=4.06D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.02D-08 Max=1.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=4.37D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.64D-09 Max=1.71D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.22D-09 Max=8.45D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.21D-10 Max=2.67D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.90D-10 Max=9.83D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.73D-11 Max=3.07D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.20D-11 Max=7.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078953 0.000287680 -0.000091331 2 6 -0.000022959 -0.000058040 0.000089517 3 6 -0.000017590 -0.000123015 -0.000016657 4 6 -0.000046572 -0.000070149 0.000021662 5 6 0.000015611 0.000004810 -0.000068227 6 6 0.000012339 0.000060477 -0.000093925 7 6 0.000112167 0.000017166 0.000045857 8 1 -0.000019185 0.000036359 0.000084067 9 1 0.000007823 -0.000011453 -0.000010694 10 1 -0.000004721 0.000008591 -0.000006747 11 1 -0.000015402 0.000015266 -0.000000912 12 1 -0.000020872 0.000034392 0.000020016 13 6 0.000064536 -0.000173073 -0.000015160 14 6 -0.000121864 -0.000109844 0.000059352 15 6 0.000017651 0.000060341 -0.000078427 16 6 0.000039694 0.000062933 -0.000060159 17 6 -0.000083522 0.000003368 0.000010378 18 6 -0.000102660 -0.000063654 0.000062884 19 6 0.000112249 0.000005799 -0.000038449 20 1 0.000027818 0.000005890 0.000014896 21 1 -0.000001494 0.000015263 0.000000633 22 1 -0.000009636 0.000010376 -0.000002639 23 1 -0.000018533 -0.000015849 -0.000016899 24 1 0.000000610 0.000008796 0.000000477 25 1 0.000025176 0.000074430 0.000085889 26 8 0.000197677 -0.000016527 -0.000122282 27 1 -0.000080714 0.000020949 0.000101377 28 8 -0.000008841 -0.000151972 -0.000155439 29 1 0.000036894 0.000018622 0.000050493 30 1 -0.000016726 0.000042067 0.000130450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287680 RMS 0.000071393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202925 RMS 0.000053127 Search for a local minimum. Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -3.96D-06 DEPred=-3.04D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.8639D+00 1.1621D-01 Trust test= 1.30D+00 RLast= 3.87D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00334 0.00581 0.00721 0.01582 Eigenvalues --- 0.01925 0.01945 0.02702 0.02827 0.02832 Eigenvalues --- 0.02838 0.02850 0.02851 0.02855 0.02858 Eigenvalues --- 0.02861 0.02864 0.02867 0.02868 0.02868 Eigenvalues --- 0.02870 0.02885 0.03102 0.04770 0.05366 Eigenvalues --- 0.05889 0.06901 0.07868 0.08283 0.15863 Eigenvalues --- 0.15970 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16018 0.16061 0.16247 Eigenvalues --- 0.17111 0.18971 0.20902 0.21957 0.21993 Eigenvalues --- 0.21998 0.22038 0.22793 0.23334 0.23593 Eigenvalues --- 0.24696 0.25897 0.26489 0.30791 0.31731 Eigenvalues --- 0.31889 0.32422 0.33079 0.33220 0.33247 Eigenvalues --- 0.33259 0.33270 0.33292 0.33311 0.33421 Eigenvalues --- 0.33439 0.33748 0.34102 0.44055 0.46078 Eigenvalues --- 0.50456 0.50481 0.50497 0.50657 0.53811 Eigenvalues --- 0.56040 0.56489 0.56518 0.56773 0.56844 Eigenvalues --- 0.56959 0.57119 0.59310 0.62497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00721675D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18157 -1.02550 -0.28531 0.20461 -0.07537 Iteration 1 RMS(Cart)= 0.00957124 RMS(Int)= 0.00011039 Iteration 2 RMS(Cart)= 0.00011562 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83942 0.00006 -0.00006 0.00030 0.00024 2.83966 R2 2.90957 0.00010 -0.00011 0.00025 0.00014 2.90972 R3 2.72654 -0.00006 -0.00053 -0.00013 -0.00067 2.72587 R4 2.07275 -0.00005 0.00011 0.00003 0.00014 2.07289 R5 2.64433 -0.00007 0.00005 0.00000 0.00005 2.64439 R6 2.65222 -0.00004 0.00006 0.00002 0.00008 2.65230 R7 2.63709 -0.00005 -0.00001 -0.00003 -0.00004 2.63705 R8 2.05635 -0.00001 -0.00004 -0.00001 -0.00005 2.05631 R9 2.63964 -0.00012 0.00016 -0.00006 0.00010 2.63975 R10 2.05483 -0.00001 -0.00002 0.00000 -0.00001 2.05481 R11 2.63968 -0.00007 0.00000 -0.00007 -0.00007 2.63961 R12 2.05453 -0.00001 -0.00002 0.00000 -0.00002 2.05452 R13 2.63761 -0.00011 0.00009 -0.00004 0.00005 2.63766 R14 2.05507 -0.00001 -0.00003 0.00001 -0.00002 2.05505 R15 2.06042 -0.00003 0.00007 -0.00011 -0.00004 2.06039 R16 2.84254 -0.00013 -0.00010 -0.00046 -0.00057 2.84198 R17 2.08724 -0.00002 -0.00015 -0.00004 -0.00019 2.08706 R18 2.68571 -0.00002 0.00025 -0.00019 0.00006 2.68577 R19 2.64650 -0.00012 -0.00011 -0.00016 -0.00026 2.64623 R20 2.64555 0.00003 0.00011 0.00010 0.00022 2.64577 R21 2.63708 -0.00005 0.00013 -0.00001 0.00012 2.63720 R22 2.05717 0.00000 -0.00002 0.00003 0.00002 2.05719 R23 2.64007 -0.00011 0.00004 -0.00007 -0.00003 2.64004 R24 2.05543 -0.00001 -0.00002 -0.00001 -0.00003 2.05540 R25 2.63996 -0.00008 0.00019 -0.00003 0.00016 2.64012 R26 2.05513 -0.00001 -0.00001 0.00000 -0.00001 2.05512 R27 2.63802 -0.00012 0.00003 -0.00011 -0.00008 2.63794 R28 2.05559 0.00000 -0.00004 0.00002 -0.00002 2.05557 R29 2.05275 -0.00002 0.00007 0.00002 0.00009 2.05285 R30 1.84900 0.00008 -0.00015 -0.00002 -0.00018 1.84882 R31 1.83884 0.00002 -0.00018 -0.00017 -0.00035 1.83849 A1 1.96206 -0.00009 -0.00157 -0.00040 -0.00197 1.96009 A2 1.97139 0.00017 0.00019 0.00100 0.00118 1.97258 A3 1.92752 -0.00007 0.00020 -0.00049 -0.00029 1.92723 A4 1.89204 -0.00012 -0.00101 -0.00082 -0.00182 1.89021 A5 1.86690 0.00012 0.00045 0.00035 0.00080 1.86770 A6 1.83687 0.00000 0.00197 0.00037 0.00235 1.83922 A7 2.10917 -0.00012 0.00011 -0.00007 0.00004 2.10921 A8 2.09719 0.00017 -0.00036 0.00017 -0.00019 2.09699 A9 2.07654 -0.00005 0.00023 -0.00013 0.00010 2.07664 A10 2.10360 0.00003 -0.00018 0.00009 -0.00009 2.10351 A11 2.08306 -0.00001 0.00000 -0.00003 -0.00003 2.08303 A12 2.09648 -0.00002 0.00017 -0.00005 0.00012 2.09660 A13 2.09703 0.00000 0.00003 0.00000 0.00003 2.09707 A14 2.09081 0.00000 0.00014 -0.00001 0.00013 2.09094 A15 2.09534 0.00000 -0.00017 0.00000 -0.00017 2.09518 A16 2.09053 -0.00002 0.00008 -0.00006 0.00002 2.09054 A17 2.09699 0.00001 -0.00017 0.00004 -0.00013 2.09686 A18 2.09566 0.00001 0.00009 0.00002 0.00011 2.09578 A19 2.09418 0.00003 -0.00005 0.00006 0.00002 2.09420 A20 2.09661 -0.00001 -0.00001 -0.00001 -0.00002 2.09659 A21 2.09238 -0.00002 0.00005 -0.00005 0.00000 2.09238 A22 2.10446 0.00001 -0.00011 0.00003 -0.00008 2.10438 A23 2.10054 0.00007 -0.00020 0.00010 -0.00010 2.10044 A24 2.07801 -0.00008 0.00031 -0.00013 0.00018 2.07819 A25 1.92594 0.00020 -0.00038 0.00050 0.00013 1.92607 A26 1.89132 -0.00010 -0.00081 -0.00034 -0.00115 1.89017 A27 1.89277 -0.00006 0.00039 -0.00006 0.00033 1.89311 A28 1.91382 -0.00004 0.00041 0.00030 0.00070 1.91453 A29 1.91549 -0.00009 0.00017 -0.00075 -0.00057 1.91492 A30 1.92428 0.00009 0.00020 0.00036 0.00056 1.92484 A31 2.10366 -0.00001 0.00029 0.00009 0.00039 2.10404 A32 2.09266 0.00002 -0.00043 -0.00011 -0.00054 2.09212 A33 2.08466 -0.00001 0.00006 0.00002 0.00008 2.08474 A34 2.10010 0.00001 0.00006 -0.00003 0.00004 2.10014 A35 2.08998 -0.00001 -0.00023 -0.00006 -0.00029 2.08969 A36 2.09308 0.00000 0.00017 0.00008 0.00025 2.09333 A37 2.09624 0.00000 -0.00013 0.00002 -0.00012 2.09612 A38 2.09098 -0.00001 0.00023 -0.00005 0.00018 2.09116 A39 2.09597 0.00001 -0.00010 0.00004 -0.00006 2.09591 A40 2.08917 0.00000 0.00012 0.00003 0.00014 2.08931 A41 2.09650 0.00000 -0.00009 0.00003 -0.00005 2.09644 A42 2.09743 -0.00001 -0.00002 -0.00006 -0.00008 2.09735 A43 2.09939 0.00002 -0.00009 -0.00003 -0.00012 2.09927 A44 2.09406 0.00000 -0.00004 0.00000 -0.00004 2.09402 A45 2.08974 -0.00002 0.00013 0.00003 0.00016 2.08990 A46 2.09674 -0.00002 -0.00002 0.00000 -0.00003 2.09672 A47 2.07699 0.00003 0.00004 0.00005 0.00008 2.07707 A48 2.10892 -0.00001 -0.00005 -0.00005 -0.00010 2.10882 A49 1.81871 -0.00016 0.00120 -0.00108 0.00012 1.81883 A50 1.87603 -0.00008 0.00091 0.00001 0.00092 1.87695 D1 1.96231 0.00001 -0.00422 -0.00372 -0.00795 1.95437 D2 -1.15312 0.00003 -0.00280 -0.00262 -0.00541 -1.15853 D3 -2.17294 -0.00010 -0.00663 -0.00435 -0.01099 -2.18392 D4 0.99482 -0.00008 -0.00521 -0.00325 -0.00846 0.98636 D5 -0.12126 -0.00003 -0.00389 -0.00357 -0.00746 -0.12872 D6 3.04650 -0.00001 -0.00247 -0.00246 -0.00493 3.04157 D7 -1.14013 0.00003 -0.00048 0.00158 0.00111 -1.13903 D8 0.95553 0.00004 -0.00071 0.00203 0.00132 0.95686 D9 3.04445 0.00006 -0.00071 0.00223 0.00153 3.04598 D10 2.95124 -0.00003 0.00113 0.00118 0.00232 2.95355 D11 -1.23629 -0.00002 0.00090 0.00164 0.00254 -1.23375 D12 0.85263 0.00000 0.00090 0.00184 0.00274 0.85537 D13 0.97845 -0.00003 -0.00089 0.00097 0.00008 0.97853 D14 3.07411 -0.00002 -0.00112 0.00142 0.00030 3.07441 D15 -1.12016 0.00000 -0.00112 0.00162 0.00050 -1.11966 D16 -0.50873 0.00006 0.02532 0.01575 0.04108 -0.46765 D17 1.67761 -0.00003 0.02266 0.01532 0.03799 1.71559 D18 -2.61294 0.00005 0.02368 0.01554 0.03923 -2.57372 D19 -3.11569 0.00002 0.00100 0.00099 0.00198 -3.11371 D20 0.01598 0.00003 0.00039 0.00123 0.00162 0.01760 D21 0.00004 0.00000 -0.00042 -0.00010 -0.00053 -0.00048 D22 3.13172 0.00002 -0.00103 0.00014 -0.00089 3.13083 D23 3.12282 -0.00002 -0.00103 -0.00093 -0.00196 3.12086 D24 0.00151 -0.00004 -0.00068 -0.00108 -0.00177 -0.00025 D25 0.00691 0.00000 0.00037 0.00016 0.00052 0.00743 D26 -3.11440 -0.00002 0.00072 0.00000 0.00072 -3.11369 D27 -0.00630 0.00000 -0.00002 0.00006 0.00004 -0.00626 D28 3.13847 0.00001 0.00049 0.00027 0.00077 3.13924 D29 -3.13790 -0.00002 0.00059 -0.00018 0.00041 -3.13749 D30 0.00687 0.00000 0.00110 0.00003 0.00113 0.00801 D31 0.00563 0.00000 0.00052 -0.00007 0.00045 0.00608 D32 -3.13857 0.00001 0.00009 0.00007 0.00016 -3.13841 D33 -3.13915 -0.00002 0.00001 -0.00028 -0.00027 -3.13942 D34 -0.00017 -0.00001 -0.00042 -0.00014 -0.00057 -0.00073 D35 0.00128 0.00001 -0.00057 0.00012 -0.00045 0.00082 D36 3.13636 0.00000 -0.00044 -0.00008 -0.00052 3.13584 D37 -3.13771 -0.00001 -0.00014 -0.00002 -0.00016 -3.13787 D38 -0.00262 -0.00001 -0.00001 -0.00022 -0.00023 -0.00285 D39 -0.00760 0.00000 0.00013 -0.00017 -0.00003 -0.00763 D40 3.11397 0.00002 -0.00022 -0.00001 -0.00023 3.11374 D41 3.14049 0.00000 0.00000 0.00003 0.00003 3.14052 D42 -0.02113 0.00002 -0.00035 0.00019 -0.00016 -0.02129 D43 1.57262 0.00000 0.00710 0.00196 0.00906 1.58168 D44 -1.49730 -0.00001 0.00831 0.00195 0.01026 -1.48704 D45 -0.50944 0.00003 0.00807 0.00188 0.00996 -0.49948 D46 2.70382 0.00002 0.00929 0.00188 0.01117 2.71499 D47 -2.62567 -0.00001 0.00746 0.00172 0.00918 -2.61648 D48 0.58760 -0.00002 0.00867 0.00172 0.01039 0.59799 D49 -0.69891 0.00006 -0.00365 -0.00616 -0.00981 -0.70872 D50 -2.80401 -0.00010 -0.00353 -0.00629 -0.00982 -2.81383 D51 1.36925 -0.00005 -0.00428 -0.00640 -0.01068 1.35857 D52 -3.07417 -0.00002 0.00160 -0.00009 0.00151 -3.07265 D53 0.07540 -0.00001 0.00103 -0.00018 0.00085 0.07625 D54 -0.00392 -0.00001 0.00037 -0.00009 0.00028 -0.00364 D55 -3.13754 0.00000 -0.00020 -0.00018 -0.00037 -3.13792 D56 3.07830 0.00003 -0.00148 0.00017 -0.00131 3.07699 D57 -0.09806 0.00002 -0.00255 -0.00010 -0.00265 -0.10070 D58 0.00759 0.00002 -0.00029 0.00016 -0.00013 0.00746 D59 3.11443 0.00001 -0.00136 -0.00011 -0.00147 3.11296 D60 0.00451 0.00000 -0.00020 -0.00003 -0.00024 0.00427 D61 -3.13714 0.00002 0.00043 0.00027 0.00070 -3.13644 D62 3.13812 -0.00001 0.00036 0.00006 0.00042 3.13854 D63 -0.00353 0.00001 0.00100 0.00036 0.00136 -0.00217 D64 -0.00871 0.00001 -0.00005 0.00008 0.00003 -0.00868 D65 -3.13624 0.00000 -0.00063 -0.00006 -0.00068 -3.13692 D66 3.13295 -0.00001 -0.00068 -0.00022 -0.00091 3.13204 D67 0.00541 -0.00001 -0.00127 -0.00036 -0.00162 0.00379 D68 0.01241 0.00000 0.00013 0.00000 0.00012 0.01254 D69 -3.12978 -0.00001 0.00024 -0.00019 0.00005 -3.12973 D70 3.13994 0.00000 0.00071 0.00013 0.00084 3.14078 D71 -0.00226 -0.00001 0.00082 -0.00006 0.00076 -0.00149 D72 -0.01190 -0.00001 0.00005 -0.00012 -0.00007 -0.01198 D73 -3.11809 -0.00001 0.00113 0.00015 0.00128 -3.11681 D74 3.13029 0.00000 -0.00007 0.00007 0.00000 3.13029 D75 0.02410 0.00000 0.00102 0.00034 0.00136 0.02546 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.044007 0.001800 NO RMS Displacement 0.009571 0.001200 NO Predicted change in Energy=-3.595874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302763 0.052940 -0.218173 2 6 0 0.061733 0.006470 1.238891 3 6 0 1.242026 0.598200 1.702515 4 6 0 1.590360 0.522333 3.051674 5 6 0 0.756871 -0.141009 3.955325 6 6 0 -0.423649 -0.734957 3.502882 7 6 0 -0.766352 -0.665187 2.151618 8 1 0 -1.677856 -1.156473 1.810183 9 1 0 -1.073988 -1.257404 4.200543 10 1 0 1.026974 -0.197448 5.006928 11 1 0 2.511365 0.984477 3.398841 12 1 0 1.893506 1.111736 0.998294 13 6 0 -0.244362 -1.336205 -0.879771 14 6 0 1.168611 -1.851100 -0.891424 15 6 0 1.653145 -2.624605 0.170569 16 6 0 2.988020 -3.030884 0.194827 17 6 0 3.851273 -2.662906 -0.840127 18 6 0 3.369604 -1.895717 -1.903746 19 6 0 2.035841 -1.484432 -1.927615 20 1 0 1.646145 -0.907162 -2.761274 21 1 0 4.035188 -1.616079 -2.717395 22 1 0 4.890495 -2.982993 -0.823729 23 1 0 3.354322 -3.635568 1.021388 24 1 0 0.982044 -2.915219 0.976953 25 1 0 -0.886159 -2.023430 -0.300490 26 8 0 -0.723529 -1.220483 -2.212795 27 1 0 -1.487830 -0.613910 -2.141486 28 8 0 -1.610961 0.612705 -0.454812 29 1 0 -2.146393 0.453729 0.341771 30 1 0 0.393686 0.699095 -0.766526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502682 0.000000 3 C 2.524425 1.399351 0.000000 4 C 3.807380 2.426725 1.395465 0.000000 5 C 4.310281 2.807842 2.420115 1.396893 0.000000 6 C 3.805476 2.431247 2.791613 2.416733 1.396820 7 C 2.519232 1.403538 2.414834 2.788261 2.418333 8 H 2.732726 2.169097 3.408252 3.878263 3.400103 9 H 4.672990 3.414472 3.879089 3.403838 2.158359 10 H 5.397460 3.895045 3.405650 2.158358 1.087203 11 H 4.676523 3.409190 2.153591 1.087360 2.157462 12 H 2.724782 2.152880 1.088151 2.157699 3.406661 13 C 1.539755 2.526895 3.552390 4.719812 5.080267 14 C 2.498714 3.035455 3.568330 4.621588 5.156056 15 C 3.338553 3.255220 3.591984 4.267074 4.614751 16 C 4.528773 4.344967 4.300217 4.768687 5.241254 17 C 5.001866 5.080207 4.889582 5.513946 6.239523 18 C 4.486056 4.943328 4.873533 5.793864 6.650871 19 C 3.279447 4.018290 4.259735 5.386918 6.168430 20 H 3.344757 4.398455 4.728090 5.986395 6.818394 21 H 5.277267 5.837226 5.678062 6.620585 7.579471 22 H 6.045950 6.042204 5.702471 6.180368 6.928425 23 H 5.340026 4.914559 4.780222 4.951946 5.250398 24 H 3.448046 3.074386 3.596963 4.060946 4.076474 25 H 2.158342 2.718214 3.926085 4.883755 4.935080 26 O 2.403574 3.746490 4.743486 6.008837 6.434481 27 H 2.355463 3.770009 4.868025 6.142899 6.514094 28 O 1.442469 2.456431 3.576842 4.748901 5.062017 29 H 1.968030 2.425013 3.654297 4.616450 4.673375 30 H 1.096927 2.147469 2.612666 4.005237 4.809735 6 7 8 9 10 6 C 0.000000 7 C 1.395790 0.000000 8 H 2.148474 1.090311 0.000000 9 H 1.087484 2.154868 2.467522 0.000000 10 H 2.157632 3.404056 4.295930 2.487529 0.000000 11 H 3.403173 3.875615 4.965589 4.303895 2.487230 12 H 3.879748 3.400361 4.307965 4.967217 4.305113 13 C 4.427335 3.148342 3.053369 5.148211 6.129134 14 C 4.805309 3.796126 3.985419 5.595520 6.127412 15 C 4.357540 3.690235 3.992407 5.054421 5.447343 16 C 5.277688 4.849831 5.281401 5.974186 5.918647 17 C 6.391689 5.853536 6.313855 7.186236 6.945734 18 C 6.705801 5.921682 6.310040 7.577288 7.491959 19 C 6.008420 5.016332 5.279227 6.875820 7.124748 20 H 6.599496 5.478612 5.657681 7.482558 7.825090 21 H 7.703859 6.904076 7.304045 8.607566 8.409936 22 H 7.212028 6.798884 7.308687 7.987241 7.528786 23 H 5.370701 5.203897 5.664886 5.947489 5.755150 24 H 3.620750 3.082105 3.295835 4.167391 4.860967 25 H 4.042242 2.805710 2.415231 4.569614 5.929838 26 O 5.744095 4.399805 4.135117 6.423012 7.499017 27 H 5.745087 4.353608 3.993266 6.388011 7.589302 28 O 4.346175 3.023217 2.874833 5.045589 6.119285 29 H 3.791233 2.536145 2.229016 4.355244 5.679611 30 H 4.577378 3.423816 3.791286 5.536581 5.876872 11 12 13 14 15 11 H 0.000000 12 H 2.482050 0.000000 13 C 5.593399 3.753668 0.000000 14 C 5.315059 3.588161 1.503910 0.000000 15 C 4.917698 3.834468 2.522642 1.400326 0.000000 16 C 5.159072 4.359452 3.804601 2.425300 1.395544 17 C 5.750445 4.632556 4.305339 2.803273 2.419658 18 C 6.095040 4.432322 3.797675 2.423047 2.789318 19 C 5.890057 3.914243 2.513817 1.400080 2.418435 20 H 6.501839 4.274516 2.701508 2.148347 3.397847 21 H 6.818597 5.082727 4.665806 3.406857 3.877060 22 H 6.263479 5.391523 5.392755 3.890782 3.405511 23 H 5.263808 4.967033 4.674613 3.408887 2.154053 24 H 4.838594 4.128872 2.728513 2.158238 1.088617 25 H 5.854547 4.386644 1.104422 2.144989 2.651673 26 O 6.842283 4.753862 1.421247 2.392465 3.646993 27 H 7.017380 4.926409 1.913073 3.185902 4.387963 28 O 5.655300 3.826464 2.417939 3.739917 4.639575 29 H 5.596614 4.145453 2.883357 4.221641 4.893050 30 H 4.681484 2.352514 2.135972 2.668258 3.675781 16 17 18 19 20 16 C 0.000000 17 C 1.397049 0.000000 18 C 2.416241 1.397094 0.000000 19 C 2.793371 2.422236 1.395940 0.000000 20 H 3.879350 3.411163 2.164002 1.086320 0.000000 21 H 3.402833 2.157268 1.087761 2.153711 2.492392 22 H 2.158509 1.087522 2.159100 3.407829 4.311491 23 H 1.087668 2.158302 3.403487 3.881030 4.966951 24 H 2.156163 3.405572 3.877919 3.405019 4.295074 25 H 4.033554 4.810759 4.549534 3.387645 3.703252 26 O 4.780145 4.989350 4.159950 2.786596 2.452418 27 H 5.597620 5.864976 5.029335 3.635905 3.208104 28 O 5.903252 6.380760 5.761737 4.457162 4.270655 29 H 6.206957 6.861655 6.402224 5.137865 5.085691 30 H 4.644084 4.823213 4.108820 2.968601 2.850918 21 22 23 24 25 21 H 0.000000 22 H 2.487162 0.000000 23 H 4.303535 2.487998 0.000000 24 H 4.965648 4.303840 2.479634 0.000000 25 H 5.497911 5.879138 4.725255 2.432556 0.000000 26 O 4.801719 6.045924 5.737721 3.994446 2.080404 27 H 5.642671 6.930516 6.525383 4.595755 2.395417 28 O 6.478098 7.438687 6.699330 4.606503 2.738313 29 H 7.201010 7.917527 6.887823 4.641162 2.852544 30 H 4.735658 5.812257 5.545387 4.055755 3.044230 26 27 28 29 30 26 O 0.000000 27 H 0.978352 0.000000 28 O 2.690468 2.089166 0.000000 29 H 3.369471 2.782108 0.972885 0.000000 30 H 2.650404 2.674808 2.030575 2.782181 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472542 1.493549 0.514992 2 6 0 -1.438649 0.355216 0.345025 3 6 0 -1.502482 -0.678354 1.286216 4 6 0 -2.378786 -1.749081 1.104677 5 6 0 -3.208008 -1.794473 -0.018552 6 6 0 -3.152225 -0.767765 -0.963997 7 6 0 -2.269203 0.298278 -0.784956 8 1 0 -2.219165 1.078175 -1.545242 9 1 0 -3.791395 -0.800112 -1.843222 10 1 0 -3.892780 -2.627280 -0.158295 11 1 0 -2.417208 -2.547030 1.842345 12 1 0 -0.853995 -0.645343 2.159399 13 6 0 0.639329 1.480366 -0.550096 14 6 0 1.505806 0.262055 -0.386749 15 6 0 1.201318 -0.924229 -1.065668 16 6 0 1.959593 -2.075366 -0.847855 17 6 0 3.025784 -2.051647 0.054597 18 6 0 3.335428 -0.868238 0.729530 19 6 0 2.575331 0.283079 0.516522 20 1 0 2.822166 1.213975 1.019110 21 1 0 4.171531 -0.841897 1.424844 22 1 0 3.619614 -2.947344 0.221326 23 1 0 1.718714 -2.990955 -1.383296 24 1 0 0.372865 -0.944861 -1.771592 25 1 0 0.164346 1.468321 -1.547089 26 8 0 1.426659 2.653201 -0.393526 27 1 0 0.773880 3.357490 -0.206368 28 8 0 -1.112677 2.785863 0.485559 29 1 0 -1.924301 2.699066 -0.043816 30 1 0 0.019695 1.434943 1.493520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7312688 0.4538394 0.3263233 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.7288644205 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.62D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000591 -0.000247 -0.000835 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013486126 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1269647184 words. Actual scratch disk usage= 1254483280 words. GetIJB would need an additional 55817989 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049464015D+00 E2= -0.2897118841D+00 alpha-beta T2 = 0.5393684275D+00 E2= -0.1565883305D+01 beta-beta T2 = 0.1049464015D+00 E2= -0.2897118841D+00 ANorm= 0.1322596397D+01 E2 = -0.2145307073D+01 EUMP2 = -0.69015879319935D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=5.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.16D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.35D-05 Max=8.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=5.85D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.49D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-06 Max=3.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-07 Max=1.56D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.74D-07 Max=4.05D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.05D-08 Max=1.70D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=4.64D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.65D-09 Max=1.69D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.23D-09 Max=8.19D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.23D-10 Max=2.60D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.92D-10 Max=9.67D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.80D-11 Max=3.02D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.22D-11 Max=7.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149469 0.000133556 0.000028977 2 6 -0.000109773 -0.000047384 0.000021089 3 6 -0.000010804 -0.000129785 -0.000022292 4 6 -0.000095841 -0.000045207 0.000047843 5 6 0.000045016 0.000009043 -0.000088518 6 6 0.000024322 0.000079182 -0.000089342 7 6 0.000084031 -0.000001357 0.000039691 8 1 -0.000014553 0.000057261 0.000047701 9 1 -0.000002618 -0.000013147 -0.000009221 10 1 -0.000011349 0.000001754 0.000001683 11 1 0.000004486 0.000002614 -0.000020941 12 1 -0.000014525 0.000056530 0.000016439 13 6 0.000038133 -0.000092195 -0.000013860 14 6 -0.000048073 -0.000001946 0.000002046 15 6 0.000054702 0.000073792 -0.000020867 16 6 0.000000667 0.000038580 -0.000113089 17 6 -0.000079569 0.000053596 0.000009328 18 6 -0.000094362 -0.000086557 0.000107786 19 6 0.000086918 -0.000099650 -0.000060027 20 1 0.000036889 0.000043428 0.000048024 21 1 -0.000001206 0.000017726 -0.000006795 22 1 -0.000010810 -0.000017587 -0.000018248 23 1 -0.000015750 0.000007869 0.000012513 24 1 0.000006877 0.000000683 0.000013088 25 1 0.000020439 0.000032182 0.000058509 26 8 0.000150290 -0.000020821 -0.000120946 27 1 -0.000107909 0.000047298 0.000074739 28 8 -0.000164714 -0.000113561 -0.000105441 29 1 0.000020642 0.000009849 0.000069834 30 1 0.000058977 0.000004252 0.000090298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164714 RMS 0.000063423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142628 RMS 0.000045055 Search for a local minimum. Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.61D-06 DEPred=-3.60D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 2.8639D+00 2.3302D-01 Trust test= 1.56D+00 RLast= 7.77D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00336 0.00588 0.00806 0.01577 Eigenvalues --- 0.01894 0.01983 0.02722 0.02803 0.02831 Eigenvalues --- 0.02840 0.02847 0.02851 0.02853 0.02857 Eigenvalues --- 0.02861 0.02864 0.02867 0.02868 0.02868 Eigenvalues --- 0.02870 0.02895 0.03330 0.04847 0.05431 Eigenvalues --- 0.05922 0.06906 0.07837 0.08221 0.15533 Eigenvalues --- 0.15919 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16126 0.16258 Eigenvalues --- 0.16557 0.19027 0.20094 0.21934 0.21993 Eigenvalues --- 0.21997 0.22045 0.22958 0.23341 0.23594 Eigenvalues --- 0.24743 0.25352 0.26242 0.30987 0.31772 Eigenvalues --- 0.31881 0.32201 0.33158 0.33229 0.33248 Eigenvalues --- 0.33257 0.33271 0.33299 0.33316 0.33438 Eigenvalues --- 0.33454 0.33748 0.34126 0.44818 0.46312 Eigenvalues --- 0.50472 0.50480 0.50511 0.50696 0.53549 Eigenvalues --- 0.55987 0.56378 0.56500 0.56758 0.56802 Eigenvalues --- 0.56940 0.57114 0.59345 0.61297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.78162478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55299 0.42268 -0.80019 -0.22541 0.04993 Iteration 1 RMS(Cart)= 0.01439479 RMS(Int)= 0.00032116 Iteration 2 RMS(Cart)= 0.00033437 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83966 -0.00008 0.00017 -0.00019 -0.00002 2.83964 R2 2.90972 0.00002 -0.00003 0.00007 0.00004 2.90975 R3 2.72587 0.00010 -0.00091 0.00009 -0.00082 2.72505 R4 2.07289 -0.00001 0.00020 0.00016 0.00036 2.07325 R5 2.64439 -0.00008 0.00008 -0.00001 0.00007 2.64446 R6 2.65230 -0.00008 0.00008 0.00001 0.00010 2.65240 R7 2.63705 -0.00005 -0.00006 -0.00003 -0.00009 2.63696 R8 2.05631 0.00001 -0.00005 0.00000 -0.00004 2.05626 R9 2.63975 -0.00012 0.00022 -0.00006 0.00016 2.63991 R10 2.05481 0.00000 -0.00001 -0.00001 -0.00002 2.05479 R11 2.63961 -0.00006 -0.00005 -0.00005 -0.00010 2.63951 R12 2.05452 0.00000 -0.00001 0.00000 -0.00002 2.05450 R13 2.63766 -0.00011 0.00012 -0.00004 0.00007 2.63773 R14 2.05505 0.00000 -0.00003 0.00001 -0.00002 2.05503 R15 2.06039 -0.00003 0.00002 -0.00007 -0.00004 2.06035 R16 2.84198 -0.00007 -0.00038 -0.00029 -0.00067 2.84131 R17 2.08706 0.00000 -0.00019 -0.00009 -0.00028 2.08678 R18 2.68577 0.00003 0.00021 0.00008 0.00030 2.68606 R19 2.64623 -0.00007 -0.00027 -0.00009 -0.00036 2.64587 R20 2.64577 -0.00001 0.00022 0.00010 0.00032 2.64608 R21 2.63720 -0.00008 0.00018 -0.00002 0.00016 2.63736 R22 2.05719 0.00001 0.00001 0.00003 0.00004 2.05723 R23 2.64004 -0.00011 0.00003 -0.00010 -0.00008 2.63996 R24 2.05540 0.00000 -0.00003 0.00000 -0.00003 2.05536 R25 2.64012 -0.00012 0.00028 -0.00006 0.00022 2.64034 R26 2.05512 -0.00001 -0.00001 0.00000 -0.00001 2.05511 R27 2.63794 -0.00012 0.00000 -0.00011 -0.00011 2.63783 R28 2.05557 0.00001 -0.00004 0.00002 -0.00002 2.05555 R29 2.05285 -0.00003 0.00013 -0.00003 0.00011 2.05295 R30 1.84882 0.00012 -0.00031 0.00009 -0.00022 1.84859 R31 1.83849 0.00004 -0.00038 -0.00017 -0.00055 1.83794 A1 1.96009 0.00002 -0.00241 -0.00082 -0.00324 1.95685 A2 1.97258 0.00004 0.00098 0.00014 0.00110 1.97367 A3 1.92723 -0.00005 -0.00002 -0.00015 -0.00018 1.92705 A4 1.89021 -0.00012 -0.00178 -0.00163 -0.00341 1.88680 A5 1.86770 0.00004 0.00076 0.00050 0.00127 1.86897 A6 1.83922 0.00008 0.00278 0.00215 0.00493 1.84415 A7 2.10921 -0.00010 0.00010 -0.00002 0.00008 2.10929 A8 2.09699 0.00011 -0.00044 -0.00003 -0.00047 2.09652 A9 2.07664 -0.00002 0.00027 0.00002 0.00029 2.07693 A10 2.10351 0.00001 -0.00022 -0.00002 -0.00024 2.10327 A11 2.08303 0.00001 -0.00003 0.00006 0.00003 2.08306 A12 2.09660 -0.00002 0.00025 -0.00004 0.00021 2.09681 A13 2.09707 0.00000 0.00005 0.00003 0.00008 2.09714 A14 2.09094 -0.00002 0.00022 -0.00011 0.00011 2.09105 A15 2.09518 0.00002 -0.00027 0.00008 -0.00019 2.09499 A16 2.09054 -0.00002 0.00009 -0.00004 0.00005 2.09060 A17 2.09686 0.00002 -0.00023 0.00005 -0.00018 2.09668 A18 2.09578 0.00000 0.00014 -0.00001 0.00013 2.09591 A19 2.09420 0.00003 -0.00005 0.00008 0.00003 2.09422 A20 2.09659 0.00000 -0.00003 0.00002 0.00000 2.09659 A21 2.09238 -0.00003 0.00008 -0.00011 -0.00003 2.09236 A22 2.10438 -0.00001 -0.00014 -0.00008 -0.00021 2.10417 A23 2.10044 0.00003 -0.00027 -0.00005 -0.00032 2.10012 A24 2.07819 -0.00003 0.00040 0.00013 0.00053 2.07872 A25 1.92607 0.00014 -0.00030 0.00042 0.00012 1.92619 A26 1.89017 -0.00008 -0.00126 -0.00079 -0.00205 1.88813 A27 1.89311 -0.00005 0.00053 0.00004 0.00057 1.89368 A28 1.91453 -0.00004 0.00079 0.00021 0.00100 1.91553 A29 1.91492 -0.00004 -0.00027 -0.00023 -0.00049 1.91442 A30 1.92484 0.00006 0.00049 0.00034 0.00083 1.92567 A31 2.10404 -0.00005 0.00049 -0.00005 0.00045 2.10449 A32 2.09212 0.00008 -0.00074 0.00015 -0.00059 2.09153 A33 2.08474 -0.00003 0.00012 -0.00008 0.00004 2.08478 A34 2.10014 0.00001 0.00006 0.00005 0.00011 2.10025 A35 2.08969 0.00001 -0.00037 -0.00006 -0.00043 2.08926 A36 2.09333 -0.00001 0.00032 0.00000 0.00032 2.09365 A37 2.09612 0.00001 -0.00018 0.00000 -0.00018 2.09594 A38 2.09116 -0.00003 0.00032 -0.00008 0.00025 2.09141 A39 2.09591 0.00001 -0.00014 0.00007 -0.00007 2.09584 A40 2.08931 -0.00001 0.00020 -0.00003 0.00018 2.08949 A41 2.09644 0.00001 -0.00012 0.00005 -0.00007 2.09637 A42 2.09735 0.00000 -0.00007 -0.00003 -0.00010 2.09725 A43 2.09927 0.00003 -0.00018 0.00005 -0.00013 2.09914 A44 2.09402 0.00000 -0.00007 -0.00001 -0.00008 2.09394 A45 2.08990 -0.00003 0.00025 -0.00004 0.00020 2.09010 A46 2.09672 -0.00001 -0.00002 0.00000 -0.00003 2.09669 A47 2.07707 0.00002 0.00007 0.00005 0.00012 2.07720 A48 2.10882 -0.00001 -0.00010 -0.00005 -0.00015 2.10867 A49 1.81883 -0.00011 0.00113 -0.00027 0.00087 1.81970 A50 1.87695 -0.00008 0.00130 0.00032 0.00162 1.87857 D1 1.95437 0.00001 -0.00932 -0.00401 -0.01332 1.94105 D2 -1.15853 0.00001 -0.00634 -0.00311 -0.00944 -1.16797 D3 -2.18392 -0.00010 -0.01280 -0.00670 -0.01950 -2.20342 D4 0.98636 -0.00010 -0.00982 -0.00580 -0.01562 0.97074 D5 -0.12872 -0.00002 -0.00868 -0.00400 -0.01267 -0.14139 D6 3.04157 -0.00001 -0.00570 -0.00310 -0.00879 3.03277 D7 -1.13903 0.00000 0.00114 -0.00102 0.00012 -1.13891 D8 0.95686 -0.00001 0.00115 -0.00101 0.00015 0.95700 D9 3.04598 0.00000 0.00132 -0.00103 0.00029 3.04627 D10 2.95355 0.00002 0.00290 0.00058 0.00347 2.95702 D11 -1.23375 0.00002 0.00291 0.00059 0.00349 -1.23026 D12 0.85537 0.00002 0.00308 0.00057 0.00364 0.85901 D13 0.97853 -0.00003 0.00015 -0.00138 -0.00123 0.97730 D14 3.07441 -0.00003 0.00016 -0.00137 -0.00120 3.07321 D15 -1.11966 -0.00003 0.00033 -0.00139 -0.00106 -1.12071 D16 -0.46765 0.00004 0.04219 0.02895 0.07115 -0.39650 D17 1.71559 0.00000 0.03841 0.02676 0.06518 1.78077 D18 -2.57372 0.00003 0.03984 0.02765 0.06748 -2.50624 D19 -3.11371 0.00001 0.00220 0.00087 0.00308 -3.11064 D20 0.01760 0.00003 0.00134 0.00133 0.00268 0.02028 D21 -0.00048 0.00001 -0.00076 -0.00002 -0.00077 -0.00126 D22 3.13083 0.00003 -0.00161 0.00044 -0.00117 3.12966 D23 3.12086 -0.00001 -0.00229 -0.00077 -0.00305 3.11781 D24 -0.00025 -0.00004 -0.00203 -0.00087 -0.00290 -0.00315 D25 0.00743 0.00000 0.00064 0.00012 0.00076 0.00819 D26 -3.11369 -0.00003 0.00090 0.00001 0.00091 -3.11278 D27 -0.00626 0.00000 0.00011 0.00000 0.00011 -0.00615 D28 3.13924 0.00000 0.00085 0.00018 0.00103 3.14027 D29 -3.13749 -0.00002 0.00097 -0.00046 0.00051 -3.13698 D30 0.00801 -0.00002 0.00171 -0.00028 0.00143 0.00944 D31 0.00608 -0.00001 0.00067 -0.00009 0.00058 0.00666 D32 -3.13841 0.00000 0.00013 0.00006 0.00019 -3.13822 D33 -3.13942 -0.00001 -0.00007 -0.00027 -0.00035 -3.13977 D34 -0.00073 0.00000 -0.00062 -0.00012 -0.00073 -0.00147 D35 0.00082 0.00002 -0.00079 0.00020 -0.00059 0.00023 D36 3.13584 0.00001 -0.00063 -0.00008 -0.00071 3.13513 D37 -3.13787 0.00000 -0.00025 0.00004 -0.00021 -3.13807 D38 -0.00285 -0.00001 -0.00009 -0.00023 -0.00032 -0.00318 D39 -0.00763 -0.00001 0.00013 -0.00021 -0.00008 -0.00771 D40 3.11374 0.00002 -0.00013 -0.00011 -0.00024 3.11350 D41 3.14052 0.00000 -0.00002 0.00006 0.00004 3.14056 D42 -0.02129 0.00003 -0.00029 0.00016 -0.00012 -0.02141 D43 1.58168 -0.00002 0.01217 -0.00059 0.01159 1.59326 D44 -1.48704 -0.00004 0.01418 -0.00099 0.01319 -1.47385 D45 -0.49948 0.00000 0.01341 -0.00001 0.01341 -0.48608 D46 2.71499 -0.00001 0.01542 -0.00041 0.01501 2.73000 D47 -2.61648 -0.00002 0.01247 -0.00041 0.01206 -2.60443 D48 0.59799 -0.00004 0.01448 -0.00081 0.01366 0.61165 D49 -0.70872 0.00004 -0.00852 -0.00724 -0.01576 -0.72448 D50 -2.81383 -0.00007 -0.00832 -0.00765 -0.01597 -2.82980 D51 1.35857 -0.00004 -0.00944 -0.00798 -0.01742 1.34115 D52 -3.07265 -0.00004 0.00266 -0.00077 0.00190 -3.07076 D53 0.07625 -0.00003 0.00160 -0.00059 0.00100 0.07725 D54 -0.00364 -0.00002 0.00063 -0.00036 0.00027 -0.00336 D55 -3.13792 -0.00001 -0.00044 -0.00019 -0.00062 -3.13854 D56 3.07699 0.00004 -0.00245 0.00081 -0.00165 3.07534 D57 -0.10070 0.00005 -0.00423 0.00091 -0.00332 -0.10402 D58 0.00746 0.00002 -0.00049 0.00041 -0.00008 0.00739 D59 3.11296 0.00003 -0.00227 0.00052 -0.00175 3.11121 D60 0.00427 0.00001 -0.00036 0.00006 -0.00029 0.00398 D61 -3.13644 0.00001 0.00071 0.00025 0.00096 -3.13548 D62 3.13854 -0.00001 0.00071 -0.00011 0.00060 3.13914 D63 -0.00217 -0.00001 0.00177 0.00008 0.00186 -0.00032 D64 -0.00868 0.00001 -0.00007 0.00018 0.00011 -0.00856 D65 -3.13692 0.00001 -0.00100 0.00015 -0.00085 -3.13778 D66 3.13204 0.00001 -0.00113 -0.00001 -0.00114 3.13089 D67 0.00379 0.00001 -0.00207 -0.00004 -0.00211 0.00168 D68 0.01254 -0.00001 0.00021 -0.00013 0.00008 0.01262 D69 -3.12973 -0.00002 0.00032 -0.00035 -0.00003 -3.12977 D70 3.14078 -0.00001 0.00115 -0.00009 0.00105 -3.14136 D71 -0.00149 -0.00002 0.00126 -0.00032 0.00094 -0.00056 D72 -0.01198 -0.00001 0.00007 -0.00017 -0.00010 -0.01208 D73 -3.11681 -0.00002 0.00188 -0.00028 0.00160 -3.11521 D74 3.13029 0.00000 -0.00004 0.00006 0.00002 3.13031 D75 0.02546 -0.00001 0.00177 -0.00005 0.00172 0.02718 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.078140 0.001800 NO RMS Displacement 0.014385 0.001200 NO Predicted change in Energy=-5.320869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307553 0.050250 -0.222364 2 6 0 0.058930 0.006007 1.234259 3 6 0 1.246396 0.586802 1.693484 4 6 0 1.597626 0.509490 3.041761 5 6 0 0.760146 -0.144336 3.948784 6 6 0 -0.427023 -0.727958 3.500484 7 6 0 -0.772899 -0.656891 2.150057 8 1 0 -1.689616 -1.140224 1.811309 9 1 0 -1.080131 -1.243516 4.200660 10 1 0 1.032687 -0.201590 4.999704 11 1 0 2.523608 0.963782 3.386007 12 1 0 1.901036 1.092419 0.986506 13 6 0 -0.245794 -1.341463 -0.878278 14 6 0 1.168189 -1.852555 -0.888884 15 6 0 1.651798 -2.631953 0.168961 16 6 0 2.988325 -3.032918 0.195490 17 6 0 3.853844 -2.653754 -0.833464 18 6 0 3.373117 -1.880656 -1.893378 19 6 0 2.037848 -1.474616 -1.919199 20 1 0 1.648648 -0.894046 -2.750868 21 1 0 4.040748 -1.592378 -2.702304 22 1 0 4.894520 -2.968944 -0.815018 23 1 0 3.353880 -3.643058 1.018341 24 1 0 0.978644 -2.930553 0.970731 25 1 0 -0.885763 -2.026266 -0.294404 26 8 0 -0.725909 -1.233294 -2.211762 27 1 0 -1.500878 -0.640480 -2.141521 28 8 0 -1.619874 0.599248 -0.458755 29 1 0 -2.134664 0.495079 0.359831 30 1 0 0.387480 0.696885 -0.772326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502671 0.000000 3 C 2.524504 1.399388 0.000000 4 C 3.807246 2.426549 1.395418 0.000000 5 C 4.310026 2.807659 2.420203 1.396980 0.000000 6 C 3.805192 2.431179 2.791805 2.416797 1.396766 7 C 2.518924 1.403589 2.415116 2.788363 2.418338 8 H 2.731877 2.168927 3.408323 3.878341 3.400283 9 H 4.672671 3.414426 3.879269 3.403889 2.158299 10 H 5.397190 3.894852 3.405631 2.158317 1.087193 11 H 4.676576 3.409104 2.153606 1.087350 2.157416 12 H 2.724950 2.152912 1.088127 2.157763 3.406800 13 C 1.539774 2.524153 3.543840 4.710725 5.074008 14 C 2.498546 3.031905 3.553197 4.605827 5.146605 15 C 3.344609 3.260509 3.584537 4.257297 4.611978 16 C 4.532476 4.346891 4.287269 4.752258 5.234110 17 C 5.000231 5.074562 4.866771 5.487622 6.223989 18 C 4.479735 4.932084 4.845294 5.763746 6.631236 19 C 3.271907 4.006577 4.234066 5.361119 6.151048 20 H 3.333430 4.383896 4.701807 5.960459 6.799768 21 H 5.268401 5.822906 5.646254 6.586423 7.556199 22 H 6.043868 6.035959 5.678444 6.151728 6.911242 23 H 5.346585 4.921280 4.773786 4.941894 5.249382 24 H 3.458753 3.088480 3.600813 4.062783 4.084061 25 H 2.156719 2.712820 3.914834 4.871065 4.924969 26 O 2.404207 3.745251 4.738532 6.002967 6.430126 27 H 2.363111 3.774499 4.874526 6.147322 6.515382 28 O 1.442034 2.456952 3.584381 4.755415 5.063971 29 H 1.968542 2.411570 3.635741 4.595971 4.655036 30 H 1.097117 2.147473 2.613441 4.005849 4.809929 6 7 8 9 10 6 C 0.000000 7 C 1.395828 0.000000 8 H 2.148818 1.090289 0.000000 9 H 1.087473 2.154876 2.468024 0.000000 10 H 2.157655 3.404104 4.296258 2.487586 0.000000 11 H 3.403132 3.875708 4.965659 4.303808 2.486957 12 H 3.879912 3.400569 4.307874 4.967368 4.305142 13 C 4.425245 3.149174 3.059248 5.147944 6.122458 14 C 4.803746 3.799026 3.995686 5.597261 6.117149 15 C 4.364142 3.701995 4.010936 5.064167 5.442980 16 C 5.282086 4.859285 5.298707 5.982950 5.909434 17 C 6.388867 5.856245 6.325784 7.188553 6.928050 18 C 6.698025 5.919158 6.316978 7.574607 7.470706 19 C 6.000504 5.012766 5.284174 6.872254 7.106487 20 H 6.589037 5.471673 5.658451 7.476103 7.805784 21 H 7.693034 6.898677 7.308503 8.602094 8.384726 22 H 7.208633 6.801242 7.320700 7.989405 7.508860 23 H 5.380899 5.218073 5.685932 5.961998 5.751773 24 H 3.636891 3.102943 3.321364 4.185343 4.866496 25 H 4.036983 2.804161 2.421834 4.566846 5.919246 26 O 5.742339 4.399990 4.137933 6.422206 7.494152 27 H 5.743957 4.352915 3.988763 6.384665 7.590038 28 O 4.342804 3.016811 2.860736 5.039568 6.121453 29 H 3.778302 2.527123 2.231383 4.345885 5.660908 30 H 4.577172 3.423378 3.790048 5.536211 5.877064 11 12 13 14 15 11 H 0.000000 12 H 2.482288 0.000000 13 C 5.582820 3.743005 0.000000 14 C 5.295622 3.567496 1.503555 0.000000 15 C 4.902932 3.821184 2.522485 1.400134 0.000000 16 C 5.135073 4.338929 3.804409 2.425287 1.395630 17 C 5.714896 4.599952 4.304782 2.803165 2.419574 18 C 6.056765 4.393169 3.797062 2.423119 2.789378 19 C 5.858921 3.879627 2.513219 1.400247 2.418445 20 H 6.471346 4.240013 2.701053 2.148619 3.397901 21 H 6.775190 5.039228 4.665241 3.407019 3.877107 22 H 6.223839 5.357341 5.392173 3.890671 3.405440 23 H 5.245777 4.953435 4.674629 3.408908 2.154266 24 H 4.835941 4.127392 2.728240 2.157817 1.088638 25 H 5.840345 4.374149 1.104275 2.145297 2.649675 26 O 6.835315 4.747494 1.421404 2.391881 3.643841 27 H 7.023085 4.935637 1.913738 3.187812 4.386759 28 O 5.664232 3.837812 2.414633 3.737599 4.640961 29 H 5.574668 4.127519 2.910950 4.240226 4.914474 30 H 4.682522 2.353888 2.137083 2.668845 3.683162 16 17 18 19 20 16 C 0.000000 17 C 1.397008 0.000000 18 C 2.416431 1.397210 0.000000 19 C 2.793496 2.422195 1.395880 0.000000 20 H 3.879501 3.411144 2.163905 1.086376 0.000000 21 H 3.402933 2.157316 1.087748 2.153771 2.492422 22 H 2.158425 1.087516 2.159142 3.407757 4.311427 23 H 1.087652 2.158210 3.403607 3.881137 4.967074 24 H 2.156455 3.405659 3.878003 3.404902 4.294947 25 H 4.032605 4.811257 4.551481 3.389952 3.706666 26 O 4.777974 4.989143 4.162026 2.789656 2.458504 27 H 5.598064 5.868333 5.035419 3.642498 3.217936 28 O 5.903911 6.378402 5.756564 4.451150 4.262270 29 H 6.222442 6.870322 6.407552 5.146215 5.091126 30 H 4.648923 4.821431 4.100549 2.958791 2.834825 21 22 23 24 25 21 H 0.000000 22 H 2.487108 0.000000 23 H 4.303519 2.487812 0.000000 24 H 4.965720 4.304005 2.480257 0.000000 25 H 5.500613 5.879740 4.723546 2.427821 0.000000 26 O 4.805267 6.045874 5.734562 3.989292 2.081014 27 H 5.650682 6.934152 6.524483 4.591141 2.389688 28 O 6.471428 7.436144 6.702029 4.610338 2.731164 29 H 7.202073 7.923961 6.905210 4.669137 2.888764 30 H 4.723548 5.809778 5.553478 4.067681 3.043864 26 27 28 29 30 26 O 0.000000 27 H 0.978233 0.000000 28 O 2.688944 2.093511 0.000000 29 H 3.403668 2.819209 0.972596 0.000000 30 H 2.652772 2.688705 2.034043 2.771952 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475702 1.495156 0.518623 2 6 0 -1.437669 0.353281 0.349031 3 6 0 -1.485309 -0.689436 1.281103 4 6 0 -2.355476 -1.764710 1.097288 5 6 0 -3.194488 -1.805688 -0.018925 6 6 0 -3.154188 -0.770257 -0.955521 7 6 0 -2.277325 0.300568 -0.774473 8 1 0 -2.238863 1.087685 -1.527930 9 1 0 -3.800545 -0.799456 -1.829573 10 1 0 -3.874525 -2.642118 -0.160080 11 1 0 -2.382254 -2.569415 1.828084 12 1 0 -0.828859 -0.659937 2.148411 13 6 0 0.632794 1.482992 -0.550017 14 6 0 1.501892 0.266745 -0.388494 15 6 0 1.205841 -0.916612 -1.075804 16 6 0 1.965301 -2.067087 -0.858067 17 6 0 3.024482 -2.045159 0.052585 18 6 0 3.326045 -0.864398 0.736001 19 6 0 2.564557 0.285952 0.523134 20 1 0 2.806156 1.215268 1.031282 21 1 0 4.156770 -0.839672 1.437770 22 1 0 3.618778 -2.940423 0.219937 23 1 0 1.731669 -2.980302 -1.400691 24 1 0 0.382377 -0.935461 -1.787623 25 1 0 0.152676 1.469196 -1.544361 26 8 0 1.419188 2.657179 -0.397512 27 1 0 0.765666 3.363986 -0.223518 28 8 0 -1.118178 2.785673 0.483217 29 1 0 -1.960204 2.682653 0.007484 30 1 0 0.018556 1.437091 1.496378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7302311 0.4555255 0.3269849 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.1068614068 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.62D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001003 -0.000546 -0.001480 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013558571 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1269712308 words. Actual scratch disk usage= 1254618036 words. GetIJB would need an additional 55818703 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049408296D+00 E2= -0.2897072462D+00 alpha-beta T2 = 0.5393235893D+00 E2= -0.1565828806D+01 beta-beta T2 = 0.1049408296D+00 E2= -0.2897072462D+00 ANorm= 0.1322575234D+01 E2 = -0.2145243298D+01 EUMP2 = -0.69015880186910D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.16D-03 Max=5.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.15D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=4.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=2.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.33D-05 Max=8.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-05 Max=5.78D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.42D-06 Max=1.99D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-06 Max=3.92D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-07 Max=4.02D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.09D-08 Max=1.65D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=5.01D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.67D-09 Max=1.66D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.25D-09 Max=7.75D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.25D-10 Max=2.47D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.93D-10 Max=9.28D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.85D-11 Max=2.91D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.22D-11 Max=7.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384480 -0.000087927 0.000209631 2 6 -0.000177753 -0.000015570 -0.000021406 3 6 -0.000006039 -0.000143103 -0.000017153 4 6 -0.000149555 -0.000005362 0.000089600 5 6 0.000090364 0.000012072 -0.000109443 6 6 0.000037911 0.000099451 -0.000087884 7 6 0.000030139 -0.000032621 0.000042693 8 1 0.000009505 0.000099622 0.000003891 9 1 -0.000013545 -0.000013971 -0.000005205 10 1 -0.000018550 -0.000004575 0.000012431 11 1 0.000029340 -0.000014952 -0.000039050 12 1 -0.000009370 0.000079063 0.000013291 13 6 -0.000078491 0.000045856 -0.000055975 14 6 0.000028021 0.000158653 -0.000132370 15 6 0.000082418 0.000078493 0.000077910 16 6 -0.000058329 0.000005498 -0.000177269 17 6 -0.000067677 0.000123995 0.000000160 18 6 -0.000071270 -0.000117785 0.000160729 19 6 0.000034804 -0.000240247 -0.000080613 20 1 0.000042484 0.000095430 0.000082883 21 1 -0.000001316 0.000020630 -0.000017951 22 1 -0.000012899 -0.000051169 -0.000040688 23 1 -0.000016387 0.000041767 0.000049028 24 1 0.000017314 -0.000013687 0.000025983 25 1 0.000020335 -0.000032971 -0.000007885 26 8 0.000166562 -0.000075075 -0.000118023 27 1 -0.000080905 0.000064998 0.000102210 28 8 -0.000372094 -0.000115440 -0.000132035 29 1 0.000048880 0.000049526 0.000125279 30 1 0.000111622 -0.000010600 0.000047229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384480 RMS 0.000099351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270153 RMS 0.000061005 Search for a local minimum. Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -8.67D-06 DEPred=-5.32D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.8639D+00 3.9155D-01 Trust test= 1.63D+00 RLast= 1.31D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00038 0.00154 0.00596 0.00853 0.01388 Eigenvalues --- 0.01850 0.02004 0.02648 0.02750 0.02831 Eigenvalues --- 0.02840 0.02844 0.02851 0.02852 0.02857 Eigenvalues --- 0.02861 0.02864 0.02866 0.02867 0.02868 Eigenvalues --- 0.02870 0.02885 0.03348 0.04883 0.05185 Eigenvalues --- 0.05616 0.06946 0.07743 0.08200 0.14941 Eigenvalues --- 0.15904 0.15987 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16157 0.16227 Eigenvalues --- 0.16785 0.18996 0.19610 0.21915 0.21994 Eigenvalues --- 0.21996 0.22063 0.23070 0.23329 0.23771 Eigenvalues --- 0.24636 0.25448 0.26245 0.31339 0.31798 Eigenvalues --- 0.31894 0.32524 0.33205 0.33244 0.33252 Eigenvalues --- 0.33268 0.33276 0.33307 0.33340 0.33449 Eigenvalues --- 0.33706 0.33897 0.34139 0.45242 0.46915 Eigenvalues --- 0.50461 0.50475 0.50531 0.50781 0.53176 Eigenvalues --- 0.55836 0.56283 0.56500 0.56730 0.56791 Eigenvalues --- 0.56922 0.57185 0.59358 0.60596 Use linear search instead of GDIIS. RFO step: Lambda=-3.90785715D-04 EMin=-3.76856109D-04 I= 1 Eig= -3.77D-04 Dot1= 4.39D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.39D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.85D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03928331 RMS(Int)= 0.01977226 Iteration 2 RMS(Cart)= 0.01930956 RMS(Int)= 0.00140191 Iteration 3 RMS(Cart)= 0.00140609 RMS(Int)= 0.00001213 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00001180 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83964 -0.00016 0.00000 0.00076 0.00076 2.84039 R2 2.90975 -0.00004 0.00000 -0.00153 -0.00153 2.90823 R3 2.72505 0.00027 0.00000 -0.00135 -0.00135 2.72370 R4 2.07325 0.00004 0.00000 0.00260 0.00260 2.07585 R5 2.64446 -0.00007 0.00000 0.00109 0.00109 2.64555 R6 2.65240 -0.00011 0.00000 0.00175 0.00175 2.65415 R7 2.63696 -0.00005 0.00000 0.00027 0.00026 2.63722 R8 2.05626 0.00002 0.00000 -0.00026 -0.00026 2.05600 R9 2.63991 -0.00014 0.00000 0.00200 0.00200 2.64191 R10 2.05479 0.00001 0.00000 0.00009 0.00009 2.05488 R11 2.63951 -0.00004 0.00000 0.00039 0.00038 2.63989 R12 2.05450 0.00001 0.00000 0.00007 0.00007 2.05457 R13 2.63773 -0.00010 0.00000 0.00170 0.00170 2.63943 R14 2.05503 0.00001 0.00000 -0.00002 -0.00002 2.05500 R15 2.06035 -0.00005 0.00000 -0.00055 -0.00055 2.05980 R16 2.84131 -0.00006 0.00000 -0.00016 -0.00016 2.84115 R17 2.08678 0.00000 0.00000 -0.00232 -0.00232 2.08446 R18 2.68606 -0.00001 0.00000 -0.00099 -0.00099 2.68507 R19 2.64587 -0.00001 0.00000 0.00043 0.00043 2.64630 R20 2.64608 -0.00007 0.00000 0.00008 0.00008 2.64616 R21 2.63736 -0.00012 0.00000 0.00090 0.00090 2.63826 R22 2.05723 0.00001 0.00000 0.00001 0.00001 2.05724 R23 2.63996 -0.00010 0.00000 0.00136 0.00136 2.64132 R24 2.05536 0.00001 0.00000 -0.00003 -0.00003 2.05533 R25 2.64034 -0.00016 0.00000 0.00158 0.00158 2.64192 R26 2.05511 0.00000 0.00000 0.00011 0.00011 2.05522 R27 2.63783 -0.00010 0.00000 0.00118 0.00118 2.63901 R28 2.05555 0.00002 0.00000 -0.00017 -0.00017 2.05538 R29 2.05295 -0.00003 0.00000 0.00088 0.00088 2.05383 R30 1.84859 0.00011 0.00000 -0.00295 -0.00295 1.84564 R31 1.83794 0.00007 0.00000 -0.00294 -0.00294 1.83500 A1 1.95685 0.00020 0.00000 -0.00104 -0.00107 1.95577 A2 1.97367 -0.00011 0.00000 -0.00300 -0.00306 1.97061 A3 1.92705 -0.00005 0.00000 0.00276 0.00275 1.92980 A4 1.88680 -0.00013 0.00000 -0.01007 -0.01009 1.87671 A5 1.86897 -0.00006 0.00000 -0.00362 -0.00359 1.86538 A6 1.84415 0.00014 0.00000 0.01566 0.01565 1.85980 A7 2.10929 -0.00005 0.00000 0.00686 0.00686 2.11614 A8 2.09652 0.00005 0.00000 -0.00901 -0.00901 2.08751 A9 2.07693 0.00000 0.00000 0.00227 0.00228 2.07920 A10 2.10327 0.00001 0.00000 -0.00190 -0.00191 2.10136 A11 2.08306 0.00002 0.00000 -0.00029 -0.00030 2.08276 A12 2.09681 -0.00002 0.00000 0.00212 0.00211 2.09891 A13 2.09714 0.00000 0.00000 0.00045 0.00045 2.09760 A14 2.09105 -0.00004 0.00000 0.00106 0.00106 2.09211 A15 2.09499 0.00004 0.00000 -0.00152 -0.00152 2.09347 A16 2.09060 -0.00002 0.00000 0.00102 0.00102 2.09162 A17 2.09668 0.00003 0.00000 -0.00126 -0.00127 2.09541 A18 2.09591 -0.00001 0.00000 0.00023 0.00022 2.09613 A19 2.09422 0.00003 0.00000 -0.00069 -0.00069 2.09353 A20 2.09659 0.00000 0.00000 -0.00015 -0.00015 2.09643 A21 2.09236 -0.00003 0.00000 0.00086 0.00086 2.09321 A22 2.10417 -0.00002 0.00000 -0.00116 -0.00116 2.10301 A23 2.10012 -0.00002 0.00000 -0.00685 -0.00686 2.09326 A24 2.07872 0.00004 0.00000 0.00786 0.00784 2.08656 A25 1.92619 0.00010 0.00000 -0.00863 -0.00863 1.91756 A26 1.88813 -0.00004 0.00000 0.00555 0.00556 1.89368 A27 1.89368 0.00000 0.00000 0.00376 0.00373 1.89741 A28 1.91553 -0.00003 0.00000 0.00550 0.00551 1.92104 A29 1.91442 -0.00005 0.00000 -0.00369 -0.00370 1.91073 A30 1.92567 0.00003 0.00000 -0.00246 -0.00247 1.92320 A31 2.10449 -0.00011 0.00000 0.00105 0.00104 2.10553 A32 2.09153 0.00015 0.00000 -0.00257 -0.00257 2.08896 A33 2.08478 -0.00003 0.00000 0.00104 0.00103 2.08582 A34 2.10025 -0.00001 0.00000 -0.00067 -0.00068 2.09958 A35 2.08926 0.00004 0.00000 -0.00056 -0.00056 2.08870 A36 2.09365 -0.00003 0.00000 0.00126 0.00126 2.09491 A37 2.09594 0.00003 0.00000 -0.00024 -0.00024 2.09570 A38 2.09141 -0.00005 0.00000 0.00109 0.00109 2.09250 A39 2.09584 0.00002 0.00000 -0.00085 -0.00085 2.09499 A40 2.08949 -0.00002 0.00000 0.00090 0.00090 2.09039 A41 2.09637 0.00002 0.00000 -0.00066 -0.00066 2.09571 A42 2.09725 0.00000 0.00000 -0.00022 -0.00022 2.09704 A43 2.09914 0.00004 0.00000 -0.00139 -0.00139 2.09775 A44 2.09394 0.00000 0.00000 -0.00010 -0.00010 2.09384 A45 2.09010 -0.00004 0.00000 0.00149 0.00149 2.09159 A46 2.09669 0.00000 0.00000 0.00039 0.00038 2.09707 A47 2.07720 0.00001 0.00000 -0.00082 -0.00082 2.07638 A48 2.10867 0.00000 0.00000 0.00030 0.00030 2.10897 A49 1.81970 -0.00017 0.00000 0.00331 0.00331 1.82301 A50 1.87857 -0.00013 0.00000 0.00537 0.00537 1.88394 D1 1.94105 0.00000 0.00000 0.00102 0.00102 1.94207 D2 -1.16797 -0.00001 0.00000 -0.00367 -0.00366 -1.17164 D3 -2.20342 -0.00010 0.00000 -0.01536 -0.01536 -2.21878 D4 0.97074 -0.00011 0.00000 -0.02005 -0.02005 0.95070 D5 -0.14139 -0.00002 0.00000 0.00440 0.00440 -0.13699 D6 3.03277 -0.00003 0.00000 -0.00028 -0.00028 3.03249 D7 -1.13891 -0.00005 0.00000 -0.01713 -0.01712 -1.15602 D8 0.95700 -0.00005 0.00000 -0.01211 -0.01211 0.94489 D9 3.04627 -0.00004 0.00000 -0.00974 -0.00972 3.03655 D10 2.95702 0.00004 0.00000 -0.00522 -0.00523 2.95179 D11 -1.23026 0.00004 0.00000 -0.00020 -0.00022 -1.23048 D12 0.85901 0.00005 0.00000 0.00217 0.00217 0.86118 D13 0.97730 -0.00003 0.00000 -0.01673 -0.01674 0.96056 D14 3.07321 -0.00003 0.00000 -0.01172 -0.01173 3.06148 D15 -1.12071 -0.00002 0.00000 -0.00935 -0.00934 -1.13005 D16 -0.39650 0.00002 0.00000 0.34622 0.34621 -0.05028 D17 1.78077 0.00011 0.00000 0.33529 0.33534 2.11611 D18 -2.50624 0.00005 0.00000 0.33416 0.33412 -2.17212 D19 -3.11064 0.00000 0.00000 -0.00409 -0.00412 -3.11476 D20 0.02028 0.00003 0.00000 -0.01159 -0.01161 0.00867 D21 -0.00126 0.00001 0.00000 0.00034 0.00033 -0.00092 D22 3.12966 0.00004 0.00000 -0.00717 -0.00716 3.12250 D23 3.11781 0.00000 0.00000 0.00340 0.00339 3.12120 D24 -0.00315 -0.00004 0.00000 0.01169 0.01165 0.00849 D25 0.00819 -0.00001 0.00000 -0.00129 -0.00128 0.00690 D26 -3.11278 -0.00005 0.00000 0.00700 0.00697 -3.10580 D27 -0.00615 0.00000 0.00000 -0.00158 -0.00158 -0.00773 D28 3.14027 -0.00001 0.00000 -0.00118 -0.00118 3.13909 D29 -3.13698 -0.00003 0.00000 0.00600 0.00600 -3.13098 D30 0.00944 -0.00004 0.00000 0.00639 0.00639 0.01583 D31 0.00666 -0.00002 0.00000 0.00375 0.00376 0.01042 D32 -3.13822 0.00000 0.00000 -0.00096 -0.00096 -3.13918 D33 -3.13977 -0.00001 0.00000 0.00337 0.00337 -3.13640 D34 -0.00147 0.00001 0.00000 -0.00135 -0.00135 -0.00282 D35 0.00023 0.00003 0.00000 -0.00468 -0.00469 -0.00446 D36 3.13513 0.00002 0.00000 -0.00222 -0.00224 3.13289 D37 -3.13807 0.00000 0.00000 0.00003 0.00004 -3.13803 D38 -0.00318 0.00000 0.00000 0.00250 0.00249 -0.00069 D39 -0.00771 -0.00001 0.00000 0.00348 0.00348 -0.00423 D40 3.11350 0.00003 0.00000 -0.00487 -0.00491 3.10859 D41 3.14056 0.00000 0.00000 0.00103 0.00104 -3.14158 D42 -0.02141 0.00003 0.00000 -0.00733 -0.00736 -0.02877 D43 1.59326 -0.00005 0.00000 0.03063 0.03062 1.62388 D44 -1.47385 -0.00008 0.00000 0.03806 0.03804 -1.43581 D45 -0.48608 -0.00004 0.00000 0.02568 0.02568 -0.46039 D46 2.73000 -0.00007 0.00000 0.03311 0.03311 2.76311 D47 -2.60443 -0.00003 0.00000 0.02758 0.02760 -2.57683 D48 0.61165 -0.00006 0.00000 0.03501 0.03502 0.64667 D49 -0.72448 0.00003 0.00000 -0.04893 -0.04893 -0.77342 D50 -2.82980 -0.00005 0.00000 -0.03849 -0.03848 -2.86828 D51 1.34115 0.00000 0.00000 -0.04136 -0.04137 1.29978 D52 -3.07076 -0.00006 0.00000 0.01318 0.01319 -3.05757 D53 0.07725 -0.00004 0.00000 0.00866 0.00867 0.08592 D54 -0.00336 -0.00003 0.00000 0.00563 0.00563 0.00227 D55 -3.13854 -0.00001 0.00000 0.00110 0.00110 -3.13744 D56 3.07534 0.00005 0.00000 -0.01317 -0.01316 3.06218 D57 -0.10402 0.00009 0.00000 -0.01703 -0.01703 -0.12105 D58 0.00739 0.00003 0.00000 -0.00583 -0.00583 0.00156 D59 3.11121 0.00006 0.00000 -0.00969 -0.00969 3.10152 D60 0.00398 0.00001 0.00000 -0.00195 -0.00195 0.00203 D61 -3.13548 -0.00001 0.00000 -0.00167 -0.00167 -3.13715 D62 3.13914 -0.00001 0.00000 0.00258 0.00258 -3.14146 D63 -0.00032 -0.00003 0.00000 0.00286 0.00287 0.00255 D64 -0.00856 0.00001 0.00000 -0.00156 -0.00156 -0.01012 D65 -3.13778 0.00002 0.00000 -0.00316 -0.00316 -3.14094 D66 3.13089 0.00002 0.00000 -0.00184 -0.00184 3.12905 D67 0.00168 0.00004 0.00000 -0.00344 -0.00344 -0.00177 D68 0.01262 -0.00001 0.00000 0.00134 0.00134 0.01396 D69 -3.12977 -0.00002 0.00000 0.00395 0.00395 -3.12582 D70 -3.14136 -0.00002 0.00000 0.00294 0.00294 -3.13842 D71 -0.00056 -0.00003 0.00000 0.00555 0.00555 0.00499 D72 -0.01208 -0.00001 0.00000 0.00238 0.00238 -0.00970 D73 -3.11521 -0.00005 0.00000 0.00634 0.00634 -3.10887 D74 3.13031 0.00000 0.00000 -0.00023 -0.00023 3.13008 D75 0.02718 -0.00004 0.00000 0.00373 0.00373 0.03091 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.492649 0.001800 NO RMS Displacement 0.053350 0.001200 NO Predicted change in Energy=-1.118235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303732 0.026260 -0.227630 2 6 0 0.063146 -0.006125 1.229619 3 6 0 1.252933 0.568881 1.691869 4 6 0 1.591497 0.500677 3.044017 5 6 0 0.738803 -0.135737 3.950879 6 6 0 -0.449085 -0.715413 3.498752 7 6 0 -0.784002 -0.653069 2.144206 8 1 0 -1.696971 -1.134279 1.793463 9 1 0 -1.111709 -1.218637 4.198942 10 1 0 1.003500 -0.185724 5.004211 11 1 0 2.518920 0.948244 3.393305 12 1 0 1.920287 1.055201 0.983452 13 6 0 -0.252431 -1.372327 -0.867740 14 6 0 1.165112 -1.872876 -0.888958 15 6 0 1.657700 -2.665650 0.155011 16 6 0 3.001583 -3.043163 0.178977 17 6 0 3.863875 -2.628572 -0.839947 18 6 0 3.373114 -1.845169 -1.888739 19 6 0 2.030038 -1.463244 -1.911169 20 1 0 1.630458 -0.879916 -2.736570 21 1 0 4.037975 -1.533074 -2.690960 22 1 0 4.910636 -2.923157 -0.821614 23 1 0 3.376230 -3.662467 0.990798 24 1 0 0.986765 -2.988874 0.949063 25 1 0 -0.885218 -2.052732 -0.273312 26 8 0 -0.743289 -1.283050 -2.198146 27 1 0 -1.542310 -0.726017 -2.126269 28 8 0 -1.620423 0.563277 -0.462879 29 1 0 -2.023412 0.755777 0.399361 30 1 0 0.397376 0.659469 -0.788150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503071 0.000000 3 C 2.530241 1.399963 0.000000 4 C 3.810596 2.425849 1.395558 0.000000 5 C 4.309648 2.806879 2.421558 1.398037 0.000000 6 C 3.802253 2.431961 2.794835 2.418602 1.396969 7 C 2.513514 1.404517 2.418031 2.789944 2.418809 8 H 2.715287 2.165332 3.407786 3.879560 3.403605 9 H 4.668741 3.415751 3.882289 3.405469 2.158380 10 H 5.396847 3.894107 3.406355 2.158529 1.087231 11 H 4.682797 3.409278 2.154420 1.087397 2.157480 12 H 2.733440 2.153132 1.087991 2.159057 3.408792 13 C 1.538967 2.522898 3.547677 4.712755 5.072553 14 C 2.490295 3.031082 3.553950 4.613443 5.159789 15 C 3.352612 3.281838 3.603881 4.286766 4.653326 16 C 4.528994 4.354522 4.288762 4.770283 5.272622 17 C 4.979158 5.060225 4.842605 5.480975 6.239577 18 C 4.447553 4.905317 4.810776 5.745367 6.630452 19 C 3.240279 3.982011 4.208956 5.348194 6.147615 20 H 3.295000 4.353233 4.674678 5.943294 6.787550 21 H 5.229716 5.788072 5.602130 6.558304 7.546596 22 H 6.020092 6.017873 5.647187 6.138601 6.924636 23 H 5.351018 4.939878 4.785833 4.973203 5.306216 24 H 3.484397 3.135056 3.644205 4.114791 4.148829 25 H 2.159264 2.710498 3.912350 4.864020 4.914887 26 O 2.406333 3.745725 4.748344 6.009425 6.428331 27 H 2.388478 3.789158 4.905948 6.169067 6.517948 28 O 1.441321 2.454216 3.591538 4.755909 5.053299 29 H 1.970435 2.371402 3.527030 4.486296 4.586710 30 H 1.098494 2.150841 2.625010 4.017044 4.817398 6 7 8 9 10 6 C 0.000000 7 C 1.396729 0.000000 8 H 2.154223 1.089997 0.000000 9 H 1.087461 2.156200 2.477090 0.000000 10 H 2.158005 3.404880 4.301303 2.487867 0.000000 11 H 3.404105 3.877338 4.966904 4.304172 2.485438 12 H 3.882748 3.402751 4.305170 4.970183 4.306611 13 C 4.420007 3.141929 3.037328 5.141328 6.120883 14 C 4.816363 3.806187 3.991544 5.612368 6.132051 15 C 4.407105 3.737551 4.035274 5.110465 5.485686 16 C 5.324137 4.889308 5.322294 6.033920 5.953166 17 C 6.409845 5.866050 6.331727 7.220441 6.950068 18 C 6.701539 5.913321 6.306326 7.587230 7.475400 19 C 5.997712 5.002127 5.265274 6.874872 7.106921 20 H 6.575013 5.450051 5.626516 7.465624 7.797094 21 H 7.688615 6.885107 7.291000 8.607489 8.380874 22 H 7.229544 6.810161 7.327972 8.023716 7.529906 23 H 5.441323 5.262543 5.724803 6.033746 5.815933 24 H 3.705564 3.165433 3.369714 4.254298 4.929722 25 H 4.025805 2.795299 2.402927 4.555005 5.908065 26 O 5.732662 4.388001 4.106651 6.408012 7.491952 27 H 5.730280 4.337892 3.943970 6.358961 7.590574 28 O 4.324535 2.995996 2.824648 5.016631 6.110242 29 H 3.774802 2.562317 2.371159 4.377937 5.590462 30 H 4.580865 3.423028 3.777373 5.538566 5.884997 11 12 13 14 15 11 H 0.000000 12 H 2.485396 0.000000 13 C 5.587660 3.747067 0.000000 14 C 5.303706 3.556661 1.503472 0.000000 15 C 4.928334 3.820994 2.523352 1.400359 0.000000 16 C 5.147446 4.314275 3.804723 2.425425 1.396106 17 C 5.702889 4.546702 4.303824 2.802999 2.420439 18 C 6.035959 4.332705 3.796130 2.423965 2.791550 19 C 5.847370 3.838417 2.511309 1.400289 2.419404 20 H 6.458088 4.203242 2.698197 2.148531 3.398651 21 H 6.744089 4.968407 4.664500 3.408228 3.879173 22 H 6.202709 5.294127 5.391147 3.890576 3.406127 23 H 5.269315 4.937228 4.676119 3.409570 2.155349 24 H 4.880852 4.150565 2.729396 2.157680 1.088644 25 H 5.834218 4.371448 1.103047 2.148306 2.650577 26 O 6.847263 4.762837 1.420877 2.388276 3.635063 27 H 7.054250 4.983239 1.914523 3.190039 4.382519 28 O 5.670319 3.856228 2.404554 3.724995 4.642612 29 H 5.443668 3.997946 3.044790 4.328541 5.031546 30 H 4.697755 2.369480 2.134662 2.648085 3.678911 16 17 18 19 20 16 C 0.000000 17 C 1.397726 0.000000 18 C 2.418404 1.398046 0.000000 19 C 2.794415 2.422492 1.396504 0.000000 20 H 3.880726 3.412203 2.165036 1.086840 0.000000 21 H 3.404557 2.157933 1.087658 2.155171 2.494961 22 H 2.158719 1.087577 2.159812 3.408273 4.312940 23 H 1.087636 2.158325 3.405044 3.882040 4.968258 24 H 2.157654 3.407072 3.880187 3.405421 4.294873 25 H 4.036427 4.817318 4.559175 3.395407 3.711032 26 O 4.772083 4.988096 4.166112 2.793952 2.467204 27 H 5.597346 5.873770 5.046812 3.653962 3.234596 28 O 5.897570 6.356698 5.724431 4.419298 4.221458 29 H 6.303260 6.902888 6.412708 5.166533 5.085305 30 H 4.628900 4.778129 4.042218 2.903906 2.772461 21 22 23 24 25 21 H 0.000000 22 H 2.487633 0.000000 23 H 4.304366 2.487131 0.000000 24 H 4.967797 4.305390 2.482944 0.000000 25 H 5.509346 5.886442 4.727490 2.423816 0.000000 26 O 4.813093 6.045797 5.727254 3.975909 2.077869 27 H 5.666550 6.940465 6.521570 4.579783 2.371791 28 O 6.432457 7.412061 6.703479 4.626963 2.723961 29 H 7.178394 7.943951 7.001915 4.835882 3.104143 30 H 4.656382 5.762451 5.542325 4.083589 3.044034 26 27 28 29 30 26 O 0.000000 27 H 0.976670 0.000000 28 O 2.681313 2.106003 0.000000 29 H 3.541550 2.967488 0.971038 0.000000 30 H 2.657553 2.733590 2.046110 2.698087 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466506 1.481983 0.524450 2 6 0 -1.430437 0.341409 0.353715 3 6 0 -1.473453 -0.716341 1.269800 4 6 0 -2.353303 -1.782284 1.076896 5 6 0 -3.206929 -1.797580 -0.030171 6 6 0 -3.169115 -0.748303 -0.951643 7 6 0 -2.283311 0.314803 -0.761886 8 1 0 -2.237260 1.114645 -1.500957 9 1 0 -3.825393 -0.759619 -1.818674 10 1 0 -3.893165 -2.627950 -0.177265 11 1 0 -2.377886 -2.600525 1.792653 12 1 0 -0.801662 -0.707941 2.125574 13 6 0 0.626772 1.481781 -0.558676 14 6 0 1.505185 0.272260 -0.397816 15 6 0 1.232552 -0.906575 -1.102817 16 6 0 1.991386 -2.055812 -0.873607 17 6 0 3.027391 -2.035557 0.064436 18 6 0 3.308460 -0.857567 0.762915 19 6 0 2.547008 0.291198 0.537628 20 1 0 2.775423 1.220767 1.052361 21 1 0 4.123385 -0.834102 1.482877 22 1 0 3.618933 -2.930639 0.242563 23 1 0 1.776609 -2.966640 -1.427876 24 1 0 0.425732 -0.923211 -1.833510 25 1 0 0.139282 1.466630 -1.548038 26 8 0 1.410140 2.658575 -0.415905 27 1 0 0.756715 3.370857 -0.275997 28 8 0 -1.110761 2.770859 0.490673 29 1 0 -2.055093 2.628730 0.314741 30 1 0 0.045136 1.413041 1.494068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7317943 0.4545339 0.3273891 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.0806834726 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.65D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002746 0.000283 -0.000843 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.014184652 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1269925604 words. Actual scratch disk usage= 1254772452 words. GetIJB would need an additional 55818369 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049034209D+00 E2= -0.2896114938D+00 alpha-beta T2 = 0.5392122135D+00 E2= -0.1565514442D+01 beta-beta T2 = 0.1049034209D+00 E2= -0.2896114938D+00 ANorm= 0.1322504841D+01 E2 = -0.2144737429D+01 EUMP2 = -0.69015892208178D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.16D-03 Max=5.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.12D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-04 Max=4.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=2.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-05 Max=6.84D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-05 Max=4.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.62D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.35D-06 Max=4.30D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.22D-07 Max=1.49D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=3.99D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.94D-08 Max=1.44D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.94D-08 Max=4.93D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.44D-09 Max=1.78D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.16D-09 Max=6.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.98D-10 Max=2.18D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.81D-10 Max=8.49D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.57D-11 Max=2.73D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.10D-11 Max=6.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001882083 0.001342956 -0.000091755 2 6 -0.001007354 -0.000834804 0.000024058 3 6 -0.000356839 -0.000643234 -0.000330567 4 6 -0.000593669 -0.000350735 0.000438381 5 6 0.000399011 0.000251076 -0.000576238 6 6 0.000175281 0.000369993 -0.000933629 7 6 0.000315549 -0.000224330 0.000398489 8 1 -0.000140519 0.000921245 0.000244336 9 1 -0.000031484 -0.000083746 -0.000054543 10 1 -0.000055298 0.000028743 0.000023983 11 1 0.000017128 0.000028224 -0.000157229 12 1 0.000028764 0.000362694 0.000032779 13 6 0.000288597 0.000255850 0.000009279 14 6 0.000022245 -0.000082753 0.000478886 15 6 0.000385448 0.000557959 -0.000136303 16 6 0.000006057 0.000247457 -0.000751028 17 6 -0.000550269 0.000336104 0.000023488 18 6 -0.000623181 -0.000690351 0.000759780 19 6 0.000564941 -0.000573208 -0.000484019 20 1 0.000284788 0.000251428 0.000398528 21 1 -0.000020123 0.000116520 -0.000042393 22 1 -0.000060957 -0.000099632 -0.000097874 23 1 -0.000086772 0.000038656 0.000077988 24 1 0.000041494 0.000021487 0.000084478 25 1 0.000142885 0.000098765 0.000619123 26 8 0.000326291 -0.000004930 -0.000936059 27 1 -0.000953263 0.000592177 -0.000220669 28 8 -0.001543109 -0.002611219 -0.000633704 29 1 0.000037214 0.000498402 0.001112872 30 1 0.001105060 -0.000120792 0.000719562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611219 RMS 0.000591920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610869 RMS 0.000441475 Search for a local minimum. Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02551 0.00009 0.00594 0.00827 0.01327 Eigenvalues --- 0.01689 0.01974 0.02014 0.02749 0.02814 Eigenvalues --- 0.02834 0.02840 0.02850 0.02851 0.02856 Eigenvalues --- 0.02859 0.02862 0.02864 0.02867 0.02868 Eigenvalues --- 0.02868 0.02870 0.03209 0.03831 0.04998 Eigenvalues --- 0.05625 0.06727 0.07721 0.08156 0.14605 Eigenvalues --- 0.15885 0.15937 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16046 0.16170 Eigenvalues --- 0.16649 0.18772 0.19547 0.21874 0.21949 Eigenvalues --- 0.21995 0.22031 0.22957 0.23198 0.23682 Eigenvalues --- 0.23944 0.24946 0.26068 0.31186 0.31791 Eigenvalues --- 0.31882 0.32259 0.33048 0.33205 0.33246 Eigenvalues --- 0.33252 0.33271 0.33277 0.33307 0.33364 Eigenvalues --- 0.33458 0.33729 0.34024 0.44301 0.46603 Eigenvalues --- 0.50423 0.50487 0.50537 0.50751 0.52804 Eigenvalues --- 0.55643 0.56186 0.56499 0.56687 0.56763 Eigenvalues --- 0.56906 0.57184 0.58690 0.59548 RFO step: Lambda=-2.59586371D-02 EMin=-2.55112357D-02 I= 1 Eig= -2.55D-02 Dot1= 2.04D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.04D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.51D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10185021 RMS(Int)= 0.00655470 Iteration 2 RMS(Cart)= 0.01541974 RMS(Int)= 0.00093667 Iteration 3 RMS(Cart)= 0.00018053 RMS(Int)= 0.00093025 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00093025 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84039 -0.00116 0.00000 -0.02008 -0.02008 2.82031 R2 2.90823 -0.00089 0.00000 -0.00437 -0.00437 2.90385 R3 2.72370 0.00051 0.00000 -0.01602 -0.01602 2.70768 R4 2.07585 0.00027 0.00000 0.00207 0.00207 2.07792 R5 2.64555 -0.00064 0.00000 -0.01228 -0.01229 2.63326 R6 2.65415 -0.00069 0.00000 -0.01385 -0.01379 2.64037 R7 2.63722 -0.00034 0.00000 -0.00674 -0.00681 2.63041 R8 2.05600 0.00016 0.00000 0.00390 0.00390 2.05991 R9 2.64191 -0.00087 0.00000 -0.01519 -0.01526 2.62665 R10 2.05488 -0.00002 0.00000 -0.00076 -0.00076 2.05413 R11 2.63989 -0.00016 0.00000 -0.00539 -0.00539 2.63450 R12 2.05457 0.00001 0.00000 -0.00001 -0.00001 2.05456 R13 2.63943 -0.00092 0.00000 -0.01828 -0.01821 2.62122 R14 2.05500 0.00002 0.00000 0.00047 0.00047 2.05547 R15 2.05980 -0.00037 0.00000 -0.00422 -0.00422 2.05558 R16 2.84115 -0.00008 0.00000 -0.01025 -0.01025 2.83090 R17 2.08446 0.00019 0.00000 0.00937 0.00937 2.09383 R18 2.68507 0.00134 0.00000 0.03194 0.03194 2.71701 R19 2.64630 -0.00048 0.00000 -0.01641 -0.01643 2.62987 R20 2.64616 -0.00006 0.00000 0.00573 0.00569 2.65186 R21 2.63826 -0.00053 0.00000 -0.00557 -0.00555 2.63270 R22 2.05724 0.00003 0.00000 0.00138 0.00138 2.05862 R23 2.64132 -0.00079 0.00000 -0.01668 -0.01665 2.62467 R24 2.05533 0.00001 0.00000 -0.00013 -0.00013 2.05521 R25 2.64192 -0.00083 0.00000 -0.01116 -0.01114 2.63078 R26 2.05522 -0.00003 0.00000 -0.00079 -0.00079 2.05443 R27 2.63901 -0.00074 0.00000 -0.01545 -0.01547 2.62354 R28 2.05538 0.00005 0.00000 0.00145 0.00145 2.05683 R29 2.05383 -0.00027 0.00000 -0.00580 -0.00580 2.04803 R30 1.84564 0.00110 0.00000 0.01675 0.01675 1.86239 R31 1.83500 0.00107 0.00000 0.01365 0.01365 1.84865 A1 1.95577 0.00092 0.00000 -0.05687 -0.05958 1.89620 A2 1.97061 -0.00023 0.00000 0.01013 0.00278 1.97340 A3 1.92980 -0.00057 0.00000 -0.03093 -0.03094 1.89885 A4 1.87671 -0.00161 0.00000 -0.09416 -0.09593 1.78078 A5 1.86538 0.00007 0.00000 0.05860 0.06003 1.92541 A6 1.85980 0.00144 0.00000 0.12342 0.12507 1.98488 A7 2.11614 -0.00085 0.00000 -0.05210 -0.05223 2.06391 A8 2.08751 0.00068 0.00000 0.05027 0.05004 2.13755 A9 2.07920 0.00017 0.00000 0.00122 0.00131 2.08051 A10 2.10136 -0.00001 0.00000 0.00338 0.00340 2.10476 A11 2.08276 0.00013 0.00000 0.00609 0.00603 2.08879 A12 2.09891 -0.00012 0.00000 -0.00923 -0.00929 2.08963 A13 2.09760 -0.00009 0.00000 -0.00324 -0.00333 2.09426 A14 2.09211 -0.00012 0.00000 -0.00384 -0.00390 2.08821 A15 2.09347 0.00021 0.00000 0.00699 0.00692 2.10039 A16 2.09162 -0.00008 0.00000 -0.00466 -0.00467 2.08695 A17 2.09541 0.00008 0.00000 0.00137 0.00127 2.09669 A18 2.09613 0.00000 0.00000 0.00344 0.00335 2.09948 A19 2.09353 0.00020 0.00000 0.00911 0.00929 2.10282 A20 2.09643 -0.00002 0.00000 -0.00035 -0.00046 2.09598 A21 2.09321 -0.00018 0.00000 -0.00872 -0.00883 2.08438 A22 2.10301 -0.00019 0.00000 -0.00571 -0.00604 2.09697 A23 2.09326 0.00009 0.00000 0.02659 0.02585 2.11911 A24 2.08656 0.00011 0.00000 -0.01930 -0.01997 2.06659 A25 1.91756 0.00076 0.00000 0.06797 0.06786 1.98542 A26 1.89368 -0.00054 0.00000 -0.09587 -0.09510 1.79859 A27 1.89741 -0.00035 0.00000 0.00142 -0.00002 1.89739 A28 1.92104 -0.00038 0.00000 -0.02309 -0.02173 1.89931 A29 1.91073 0.00007 0.00000 0.00759 0.00633 1.91706 A30 1.92320 0.00043 0.00000 0.04207 0.04154 1.96474 A31 2.10553 -0.00043 0.00000 -0.00480 -0.00480 2.10073 A32 2.08896 0.00069 0.00000 0.01389 0.01389 2.10285 A33 2.08582 -0.00025 0.00000 -0.00790 -0.00803 2.07779 A34 2.09958 0.00009 0.00000 0.00962 0.00956 2.10914 A35 2.08870 0.00001 0.00000 -0.00752 -0.00753 2.08117 A36 2.09491 -0.00011 0.00000 -0.00212 -0.00213 2.09278 A37 2.09570 0.00006 0.00000 -0.00324 -0.00329 2.09241 A38 2.09250 -0.00014 0.00000 -0.00117 -0.00125 2.09125 A39 2.09499 0.00008 0.00000 0.00437 0.00430 2.09928 A40 2.09039 -0.00007 0.00000 -0.00297 -0.00297 2.08742 A41 2.09571 0.00006 0.00000 0.00305 0.00302 2.09874 A42 2.09704 0.00001 0.00000 0.00002 0.00000 2.09703 A43 2.09775 0.00027 0.00000 0.00942 0.00936 2.10711 A44 2.09384 -0.00004 0.00000 -0.00147 -0.00150 2.09235 A45 2.09159 -0.00023 0.00000 -0.00792 -0.00794 2.08365 A46 2.09707 -0.00011 0.00000 -0.00487 -0.00496 2.09211 A47 2.07638 0.00016 0.00000 0.01250 0.01253 2.08890 A48 2.10897 -0.00004 0.00000 -0.00791 -0.00787 2.10110 A49 1.82301 0.00057 0.00000 0.04060 0.04060 1.86361 A50 1.88394 -0.00069 0.00000 -0.01558 -0.01558 1.86837 D1 1.94207 0.00027 0.00000 -0.10719 -0.10647 1.83560 D2 -1.17164 0.00013 0.00000 -0.08173 -0.08112 -1.25275 D3 -2.21878 -0.00132 0.00000 -0.26561 -0.26520 -2.48398 D4 0.95070 -0.00146 0.00000 -0.24015 -0.23985 0.71085 D5 -0.13699 -0.00004 0.00000 -0.12308 -0.12405 -0.26104 D6 3.03249 -0.00017 0.00000 -0.09762 -0.09870 2.93379 D7 -1.15602 0.00003 0.00000 0.03789 0.04103 -1.11499 D8 0.94489 -0.00030 0.00000 -0.00849 -0.00672 0.93818 D9 3.03655 -0.00030 0.00000 -0.01283 -0.01029 3.02626 D10 2.95179 0.00085 0.00000 0.12972 0.12811 3.07990 D11 -1.23048 0.00052 0.00000 0.08334 0.08036 -1.15012 D12 0.86118 0.00052 0.00000 0.07900 0.07679 0.93797 D13 0.96056 -0.00007 0.00000 0.00407 0.00451 0.96507 D14 3.06148 -0.00041 0.00000 -0.04230 -0.04324 3.01824 D15 -1.13005 -0.00040 0.00000 -0.04664 -0.04681 -1.17686 D16 -0.05028 0.00035 0.00000 0.12541 0.12640 0.07612 D17 2.11611 0.00021 0.00000 -0.00853 -0.00686 2.10925 D18 -2.17212 0.00022 0.00000 0.07397 0.07130 -2.10081 D19 -3.11476 0.00000 0.00000 0.04160 0.04066 -3.07410 D20 0.00867 0.00009 0.00000 0.05637 0.05575 0.06442 D21 -0.00092 0.00015 0.00000 0.01703 0.01696 0.01604 D22 3.12250 0.00023 0.00000 0.03180 0.03205 -3.12864 D23 3.12120 -0.00002 0.00000 -0.04198 -0.04245 3.07875 D24 0.00849 -0.00038 0.00000 -0.10519 -0.10636 -0.09787 D25 0.00690 -0.00014 0.00000 -0.01618 -0.01601 -0.00911 D26 -3.10580 -0.00050 0.00000 -0.07939 -0.07993 3.09746 D27 -0.00773 -0.00004 0.00000 -0.00534 -0.00536 -0.01309 D28 3.13909 -0.00001 0.00000 0.01658 0.01659 -3.12751 D29 -3.13098 -0.00013 0.00000 -0.02041 -0.02061 3.13159 D30 0.01583 -0.00010 0.00000 0.00151 0.00133 0.01717 D31 0.01042 -0.00008 0.00000 -0.00753 -0.00736 0.00306 D32 -3.13918 0.00005 0.00000 0.01406 0.01407 -3.12511 D33 -3.13640 -0.00011 0.00000 -0.02950 -0.02950 3.11729 D34 -0.00282 0.00002 0.00000 -0.00790 -0.00807 -0.01089 D35 -0.00446 0.00009 0.00000 0.00837 0.00826 0.00380 D36 3.13289 0.00015 0.00000 0.01619 0.01585 -3.13444 D37 -3.13803 -0.00004 0.00000 -0.01323 -0.01319 3.13196 D38 -0.00069 0.00002 0.00000 -0.00541 -0.00560 -0.00629 D39 -0.00423 0.00002 0.00000 0.00354 0.00349 -0.00074 D40 3.10859 0.00038 0.00000 0.06727 0.06625 -3.10835 D41 -3.14158 -0.00004 0.00000 -0.00429 -0.00407 3.13753 D42 -0.02877 0.00032 0.00000 0.05944 0.05869 0.02992 D43 1.62388 -0.00027 0.00000 -0.02762 -0.02790 1.59598 D44 -1.43581 -0.00040 0.00000 -0.04413 -0.04450 -1.48031 D45 -0.46039 0.00015 0.00000 0.06251 0.06235 -0.39804 D46 2.76311 0.00003 0.00000 0.04600 0.04575 2.80886 D47 -2.57683 -0.00019 0.00000 0.02015 0.02072 -2.55611 D48 0.64667 -0.00031 0.00000 0.00364 0.00412 0.65079 D49 -0.77342 0.00045 0.00000 0.00780 0.00800 -0.76542 D50 -2.86828 -0.00031 0.00000 -0.08028 -0.07978 -2.94806 D51 1.29978 -0.00017 0.00000 -0.08327 -0.08397 1.21581 D52 -3.05757 -0.00032 0.00000 -0.04259 -0.04256 -3.10012 D53 0.08592 -0.00021 0.00000 -0.02961 -0.02956 0.05636 D54 0.00227 -0.00015 0.00000 -0.02510 -0.02517 -0.02291 D55 -3.13744 -0.00004 0.00000 -0.01212 -0.01217 3.13358 D56 3.06218 0.00028 0.00000 0.04715 0.04715 3.10933 D57 -0.12105 0.00035 0.00000 0.03949 0.03943 -0.08162 D58 0.00156 0.00017 0.00000 0.03070 0.03063 0.03219 D59 3.10152 0.00024 0.00000 0.02303 0.02291 3.12443 D60 0.00203 0.00004 0.00000 0.00456 0.00464 0.00667 D61 -3.13715 0.00005 0.00000 0.02615 0.02618 -3.11096 D62 -3.14146 -0.00007 0.00000 -0.00848 -0.00845 3.13327 D63 0.00255 -0.00006 0.00000 0.01311 0.01309 0.01564 D64 -0.01012 0.00005 0.00000 0.01052 0.01059 0.00047 D65 -3.14094 0.00006 0.00000 -0.00017 -0.00016 -3.14110 D66 3.12905 0.00004 0.00000 -0.01110 -0.01107 3.11799 D67 -0.00177 0.00005 0.00000 -0.02179 -0.02181 -0.02358 D68 0.01396 -0.00003 0.00000 -0.00480 -0.00481 0.00915 D69 -3.12582 -0.00010 0.00000 -0.02068 -0.02076 3.13661 D70 -3.13842 -0.00004 0.00000 0.00592 0.00594 -3.13247 D71 0.00499 -0.00011 0.00000 -0.00996 -0.01001 -0.00501 D72 -0.00970 -0.00008 0.00000 -0.01589 -0.01594 -0.02563 D73 -3.10887 -0.00016 0.00000 -0.00857 -0.00866 -3.11752 D74 3.13008 0.00000 0.00000 -0.00002 -0.00006 3.13002 D75 0.03091 -0.00009 0.00000 0.00730 0.00722 0.03813 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.449489 0.001800 NO RMS Displacement 0.111066 0.001200 NO Predicted change in Energy=-6.534460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367168 0.109404 -0.236404 2 6 0 -0.007730 0.018490 1.209255 3 6 0 1.217831 0.540395 1.618338 4 6 0 1.637655 0.410768 2.939127 5 6 0 0.824970 -0.230316 3.866788 6 6 0 -0.407118 -0.743301 3.463833 7 6 0 -0.822887 -0.621871 2.146103 8 1 0 -1.803774 -1.006363 1.875438 9 1 0 -1.052703 -1.240665 4.184220 10 1 0 1.143843 -0.319318 4.902387 11 1 0 2.590604 0.835252 3.244519 12 1 0 1.854477 1.052195 0.896560 13 6 0 -0.209325 -1.281497 -0.870267 14 6 0 1.198844 -1.792500 -0.861313 15 6 0 1.659340 -2.567169 0.199141 16 6 0 2.980744 -3.006472 0.241804 17 6 0 3.857214 -2.664053 -0.779783 18 6 0 3.406078 -1.882318 -1.839711 19 6 0 2.093253 -1.432640 -1.881014 20 1 0 1.741891 -0.843075 -2.719777 21 1 0 4.090203 -1.607382 -2.640372 22 1 0 4.889488 -3.004036 -0.752685 23 1 0 3.315477 -3.634871 1.063920 24 1 0 0.969570 -2.842017 0.996270 25 1 0 -0.827881 -1.926587 -0.215346 26 8 0 -0.701821 -1.231820 -2.220150 27 1 0 -1.548416 -0.727874 -2.195724 28 8 0 -1.757323 0.380448 -0.453294 29 1 0 -2.163346 0.517918 0.426050 30 1 0 0.305376 0.829788 -0.724075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492445 0.000000 3 C 2.477507 1.393461 0.000000 4 C 3.767510 2.419428 1.391955 0.000000 5 C 4.286349 2.796029 2.409121 1.389964 0.000000 6 C 3.797427 2.413080 2.773839 2.405886 1.394119 7 C 2.533532 1.397222 2.407058 2.783792 2.414437 8 H 2.787229 2.172532 3.404211 3.870804 3.387923 9 H 4.672747 3.395270 3.861509 3.393451 2.155742 10 H 5.373465 3.883228 3.395520 2.152037 1.087229 11 H 4.625159 3.400108 2.148467 1.086997 2.154092 12 H 2.666115 2.152705 1.090055 2.151865 3.395139 13 C 1.536652 2.460695 3.398414 4.559230 4.961294 14 C 2.541681 3.003791 3.404619 4.414781 4.993510 15 C 3.385332 3.238068 3.444706 4.046740 4.428170 16 C 4.598464 4.360887 4.193205 4.555982 5.049249 17 C 5.082590 5.107847 4.794352 5.311428 6.058730 18 C 4.557953 4.956143 4.755635 5.587742 6.477296 19 C 3.337111 4.008700 4.111532 5.180684 6.007608 20 H 3.394479 4.386429 4.583434 5.797084 6.678253 21 H 5.347389 5.852875 5.567771 6.420182 7.409534 22 H 6.131271 6.080100 5.627237 5.988721 6.749323 23 H 5.410389 4.940838 4.705353 4.764314 5.064552 24 H 3.466589 3.030343 3.448088 3.847291 3.883526 25 H 2.087573 2.546657 3.692335 4.636033 4.719436 26 O 2.417875 3.715623 4.643253 5.898252 6.354913 27 H 2.436251 3.811123 4.879314 6.149330 6.529517 28 O 1.432843 2.440524 3.628882 4.799512 5.069949 29 H 1.957545 2.347236 3.585305 4.557921 4.618286 30 H 1.099587 2.119906 2.530458 3.920407 4.740234 6 7 8 9 10 6 C 0.000000 7 C 1.387091 0.000000 8 H 2.131395 1.087764 0.000000 9 H 1.087708 2.142345 2.439156 0.000000 10 H 2.157470 3.399510 4.280525 2.487862 0.000000 11 H 3.395035 3.870613 4.957467 4.297226 2.484889 12 H 3.863872 3.395899 4.310297 4.951526 4.293332 13 C 4.371864 3.148024 3.186983 5.124528 6.006695 14 C 4.731471 3.808192 4.138059 5.552602 5.949246 15 C 4.272581 3.706251 4.152017 4.999564 5.238233 16 C 5.194325 4.876503 5.436985 5.910111 5.684719 17 C 6.315226 5.885122 6.468764 7.125633 6.719168 18 C 6.630640 5.946393 6.458497 7.521980 7.281247 19 C 5.940911 5.037747 5.429499 6.835273 6.939409 20 H 6.547153 5.504889 5.806410 7.458754 7.663508 21 H 7.631110 6.929649 7.449344 8.553305 8.199595 22 H 7.137504 6.834392 7.463074 7.924149 7.295026 23 H 5.289467 5.232146 5.811570 5.877881 5.517491 24 H 3.519765 3.076373 3.440058 4.100847 4.653185 25 H 3.887616 2.697916 2.484060 4.458387 5.715085 26 O 5.712543 4.410313 4.247231 6.413981 7.414153 27 H 5.773507 4.403305 4.088658 6.419687 7.602523 28 O 4.292988 2.938482 2.710792 4.962966 6.131049 29 H 3.728691 2.460596 2.133881 4.295345 5.628149 30 H 4.529992 3.408550 3.818040 5.497500 5.803494 11 12 13 14 15 11 H 0.000000 12 H 2.470194 0.000000 13 C 5.408483 3.581490 0.000000 14 C 5.069510 3.407677 1.498047 0.000000 15 C 4.660262 3.691106 2.507687 1.391665 0.000000 16 C 4.891558 4.262623 3.793255 2.421934 1.393167 17 C 5.481281 4.542200 4.296090 2.798782 2.407972 18 C 5.822334 4.301861 3.791036 2.416032 2.770746 19 C 5.626880 3.734479 2.519191 1.403302 2.408835 20 H 6.253792 4.084436 2.723995 2.156431 3.391076 21 H 6.545777 4.957994 4.661053 3.399893 3.859161 22 H 6.000219 5.327692 5.383202 3.885932 3.395685 23 H 5.026176 4.912343 4.658721 3.403085 2.151888 24 H 4.604854 3.994732 2.703512 2.145849 1.089375 25 H 5.593251 4.159870 1.108005 2.131400 2.601617 26 O 6.706374 4.633062 1.437777 2.402775 3.634722 27 H 7.012210 4.930573 1.963797 3.234427 4.405461 28 O 5.725831 3.913879 2.309161 3.691491 4.559354 29 H 5.535748 4.080408 2.955761 4.277809 4.917537 30 H 4.579523 2.252917 2.178030 2.773719 3.771586 16 17 18 19 20 16 C 0.000000 17 C 1.388917 0.000000 18 C 2.403609 1.392149 0.000000 19 C 2.787641 2.416742 1.388318 0.000000 20 H 3.871176 3.399136 2.150363 1.083773 0.000000 21 H 3.390471 2.152355 1.088428 2.143587 2.470837 22 H 2.152282 1.087158 2.154154 3.400197 4.294947 23 H 1.087569 2.152954 3.392746 3.875086 4.958494 24 H 2.154317 3.394778 3.860101 3.395257 4.289668 25 H 3.985067 4.776249 4.535078 3.398744 3.748320 26 O 4.771990 4.991066 4.176448 2.822726 2.524377 27 H 5.625552 5.913925 5.099657 3.722565 3.333770 28 O 5.865464 6.395202 5.805427 4.489166 4.344935 29 H 6.238343 6.915642 6.474047 5.219756 5.196095 30 H 4.775710 4.982528 4.267847 3.107023 2.974033 21 22 23 24 25 21 H 0.000000 22 H 2.480497 0.000000 23 H 4.293332 2.485058 0.000000 24 H 4.948519 4.295444 2.477190 0.000000 25 H 5.492740 5.842768 4.660705 2.353052 0.000000 26 O 4.825052 6.046233 5.718256 3.966313 2.125519 27 H 5.724095 6.979246 6.537076 4.582432 2.424455 28 O 6.551972 7.464882 6.645151 4.463347 2.498578 29 H 7.281944 7.970949 6.904349 4.629198 2.858401 30 H 4.892536 5.976044 5.673695 4.108880 3.023356 26 27 28 29 30 26 O 0.000000 27 H 0.985536 0.000000 28 O 2.614435 2.075593 0.000000 29 H 3.492851 2.967126 0.978262 0.000000 30 H 2.739145 2.833480 2.128370 2.741283 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579750 1.531582 0.580935 2 6 0 -1.469445 0.351146 0.375015 3 6 0 -1.372445 -0.712139 1.270420 4 6 0 -2.120605 -1.870187 1.078793 5 6 0 -2.985654 -1.967171 -0.004851 6 6 0 -3.094194 -0.900727 -0.896190 7 6 0 -2.343066 0.250551 -0.710754 8 1 0 -2.477403 1.074077 -1.408601 9 1 0 -3.773457 -0.964968 -1.743293 10 1 0 -3.582500 -2.864562 -0.148134 11 1 0 -2.042899 -2.685010 1.794047 12 1 0 -0.702380 -0.637069 2.126923 13 6 0 0.539679 1.492473 -0.471040 14 6 0 1.446913 0.307271 -0.343101 15 6 0 1.175732 -0.864941 -1.042466 16 6 0 1.984799 -1.989229 -0.893124 17 6 0 3.072993 -1.949189 -0.030964 18 6 0 3.345676 -0.782818 0.678474 19 6 0 2.535762 0.336445 0.541666 20 1 0 2.765971 1.248717 1.079559 21 1 0 4.194509 -0.747856 1.358867 22 1 0 3.708528 -2.822940 0.089729 23 1 0 1.774427 -2.887312 -1.469318 24 1 0 0.326723 -0.893439 -1.724454 25 1 0 -0.016933 1.415167 -1.425964 26 8 0 1.305320 2.705656 -0.375195 27 1 0 0.658657 3.443595 -0.282706 28 8 0 -1.223003 2.777577 0.286381 29 1 0 -2.156145 2.575335 0.073448 30 1 0 -0.154008 1.481995 1.593543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7285260 0.4729847 0.3318948 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1064.5763711840 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.42D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.002651 -0.006310 -0.019683 Ang= 2.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.007592271 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0019 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1271661248 words. Actual scratch disk usage= 1256465088 words. GetIJB would need an additional 55828755 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048091200D+00 E2= -0.2901305675D+00 alpha-beta T2 = 0.5378060424D+00 E2= -0.1565803468D+01 beta-beta T2 = 0.1048091200D+00 E2= -0.2901305675D+00 ANorm= 0.1321901767D+01 E2 = -0.2146064603D+01 EUMP2 = -0.69015365687413D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.09D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=4.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=3.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.48D-05 Max=9.91D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-05 Max=6.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.90D-06 Max=2.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.61D-06 Max=3.50D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.64D-07 Max=1.68D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-07 Max=5.85D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.53D-08 Max=2.20D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.38D-08 Max=8.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.88D-09 Max=2.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.83D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.22D-10 Max=2.17D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.13D-10 Max=8.58D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.03D-10 Max=2.21D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.18D-11 Max=5.09D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945312 -0.018074845 0.003999216 2 6 0.002910120 0.007602380 -0.000711182 3 6 0.005966609 0.001716942 0.001558895 4 6 0.003972174 0.003595887 -0.001013418 5 6 -0.000494811 -0.001860231 0.004632781 6 6 -0.000831236 -0.001947051 0.008263429 7 6 -0.004814000 0.000405390 -0.002658357 8 1 0.000139564 -0.002172416 -0.002903266 9 1 0.000249787 0.000221275 0.000430700 10 1 -0.000205603 -0.000576440 0.000019852 11 1 0.000505611 -0.000477958 0.000382454 12 1 -0.000867333 -0.001104747 0.000409902 13 6 -0.004507810 -0.000152032 -0.007232620 14 6 0.001597015 0.006882458 -0.008620551 15 6 -0.002670288 -0.003964738 0.006258941 16 6 -0.001653522 -0.003080641 0.003829865 17 6 0.005577509 -0.000582230 -0.000200312 18 6 0.005549539 0.002709546 -0.004949139 19 6 -0.005706578 -0.000717729 0.001693133 20 1 -0.001819476 0.000968176 -0.001085920 21 1 0.000052556 -0.000438317 0.000170048 22 1 0.000172519 -0.000512361 -0.000275335 23 1 0.000180634 0.000708810 0.000561850 24 1 0.000550581 -0.000471933 -0.000051551 25 1 -0.000881987 -0.002252901 -0.007869284 26 8 0.001578978 -0.001122180 0.006148385 27 1 0.007875727 -0.004639815 0.005451283 28 8 -0.004862925 0.013476837 0.005256745 29 1 0.001786027 0.003381169 -0.006323291 30 1 -0.008404070 0.002479694 -0.005173253 ------------------------------------------------------------------- Cartesian Forces: Max 0.018074845 RMS 0.004298514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014328249 RMS 0.003644682 Search for a local minimum. Step number 18 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00594 0.00826 0.00984 0.01468 Eigenvalues --- 0.01870 0.02009 0.02722 0.02754 0.02825 Eigenvalues --- 0.02837 0.02841 0.02851 0.02852 0.02856 Eigenvalues --- 0.02862 0.02865 0.02866 0.02868 0.02868 Eigenvalues --- 0.02870 0.02878 0.03255 0.05305 0.05584 Eigenvalues --- 0.06368 0.07274 0.07926 0.08161 0.15317 Eigenvalues --- 0.15895 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.16001 0.16005 0.16006 0.16062 0.16276 Eigenvalues --- 0.17138 0.19186 0.19724 0.21686 0.21991 Eigenvalues --- 0.22000 0.22054 0.22604 0.23385 0.23671 Eigenvalues --- 0.24610 0.24926 0.26255 0.31304 0.31833 Eigenvalues --- 0.31886 0.32494 0.33205 0.33244 0.33252 Eigenvalues --- 0.33270 0.33278 0.33307 0.33344 0.33453 Eigenvalues --- 0.33615 0.34005 0.34804 0.46552 0.47602 Eigenvalues --- 0.50416 0.50452 0.50479 0.50731 0.53177 Eigenvalues --- 0.55978 0.56493 0.56524 0.56746 0.56858 Eigenvalues --- 0.56920 0.57312 0.59184 0.60781 RFO step: Lambda=-8.03194273D-04 EMin= 8.48748506D-05 Quartic linear search produced a step of -0.85584. Iteration 1 RMS(Cart)= 0.10994394 RMS(Int)= 0.03565335 Iteration 2 RMS(Cart)= 0.03019241 RMS(Int)= 0.00762903 Iteration 3 RMS(Cart)= 0.00864388 RMS(Int)= 0.00051905 Iteration 4 RMS(Cart)= 0.00021803 RMS(Int)= 0.00047068 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00047068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82031 0.00939 0.01719 -0.00288 0.01430 2.83461 R2 2.90385 0.00918 0.00374 -0.00401 -0.00027 2.90358 R3 2.70768 0.00634 0.01371 -0.00343 0.01028 2.71797 R4 2.07792 -0.00122 -0.00177 0.00464 0.00287 2.08079 R5 2.63326 0.00743 0.01052 -0.00108 0.00948 2.64274 R6 2.64037 0.00490 0.01180 -0.00047 0.01135 2.65171 R7 2.63041 0.00413 0.00583 -0.00078 0.00507 2.63548 R8 2.05991 -0.00130 -0.00334 0.00047 -0.00287 2.05704 R9 2.62665 0.00651 0.01306 -0.00070 0.01234 2.63899 R10 2.05413 0.00036 0.00065 -0.00006 0.00059 2.05472 R11 2.63450 0.00263 0.00461 -0.00017 0.00440 2.63890 R12 2.05456 0.00001 0.00000 0.00008 0.00008 2.05464 R13 2.62122 0.00900 0.01559 -0.00168 0.01388 2.63510 R14 2.05547 0.00004 -0.00040 0.00006 -0.00034 2.05513 R15 2.05558 0.00136 0.00361 -0.00253 0.00108 2.05666 R16 2.83090 0.00119 0.00877 -0.00022 0.00855 2.83945 R17 2.09383 -0.00285 -0.00802 -0.00186 -0.00988 2.08395 R18 2.71701 -0.01433 -0.02733 0.00595 -0.02138 2.69562 R19 2.62987 0.00742 0.01406 -0.00214 0.01193 2.64179 R20 2.65186 -0.00086 -0.00487 0.00078 -0.00409 2.64777 R21 2.63270 0.00317 0.00475 -0.00015 0.00460 2.63730 R22 2.05862 -0.00027 -0.00118 0.00010 -0.00108 2.05754 R23 2.62467 0.00703 0.01425 -0.00154 0.01270 2.63738 R24 2.05521 0.00007 0.00011 -0.00009 0.00002 2.05522 R25 2.63078 0.00541 0.00954 -0.00054 0.00900 2.63978 R26 2.05443 0.00032 0.00068 -0.00007 0.00061 2.05504 R27 2.62354 0.00654 0.01324 -0.00140 0.01184 2.63538 R28 2.05683 -0.00020 -0.00124 0.00002 -0.00122 2.05561 R29 2.04803 0.00196 0.00496 -0.00038 0.00458 2.05262 R30 1.86239 -0.00900 -0.01434 -0.00060 -0.01493 1.84746 R31 1.84865 -0.00595 -0.01168 0.00019 -0.01150 1.83715 A1 1.89620 0.00080 0.05099 -0.00488 0.04797 1.94417 A2 1.97340 -0.00331 -0.00238 -0.00986 -0.00846 1.96493 A3 1.89885 0.00407 0.02648 -0.00420 0.02252 1.92137 A4 1.78078 0.01366 0.08210 -0.03595 0.04733 1.82811 A5 1.92541 -0.00576 -0.05138 0.00281 -0.04965 1.87576 A6 1.98488 -0.00901 -0.10704 0.04889 -0.05914 1.92574 A7 2.06391 0.00792 0.04470 -0.00052 0.04399 2.10790 A8 2.13755 -0.00607 -0.04283 -0.00249 -0.04552 2.09203 A9 2.08051 -0.00187 -0.00112 0.00388 0.00268 2.08319 A10 2.10476 0.00062 -0.00291 -0.00199 -0.00486 2.09990 A11 2.08879 -0.00080 -0.00516 0.00105 -0.00420 2.08459 A12 2.08963 0.00018 0.00795 0.00090 0.00876 2.09839 A13 2.09426 0.00053 0.00285 -0.00040 0.00251 2.09677 A14 2.08821 0.00018 0.00334 0.00075 0.00410 2.09231 A15 2.10039 -0.00070 -0.00593 -0.00044 -0.00635 2.09404 A16 2.08695 0.00030 0.00400 0.00059 0.00455 2.09149 A17 2.09669 0.00032 -0.00109 -0.00137 -0.00245 2.09424 A18 2.09948 -0.00062 -0.00286 0.00081 -0.00204 2.09743 A19 2.10282 -0.00090 -0.00795 0.00128 -0.00671 2.09611 A20 2.09598 -0.00008 0.00039 -0.00069 -0.00027 2.09571 A21 2.08438 0.00098 0.00756 -0.00061 0.00697 2.09136 A22 2.09697 0.00132 0.00517 -0.00346 0.00183 2.09880 A23 2.11911 -0.00279 -0.02212 -0.00653 -0.02854 2.09057 A24 2.06659 0.00149 0.01709 0.00990 0.02710 2.09369 A25 1.98542 -0.00554 -0.05808 0.00145 -0.05660 1.92882 A26 1.79859 0.00483 0.08139 -0.00629 0.07495 1.87353 A27 1.89739 0.00427 0.00001 0.00469 0.00482 1.90221 A28 1.89931 0.00226 0.01860 0.00146 0.01982 1.91913 A29 1.91706 -0.00196 -0.00542 -0.00442 -0.00952 1.90754 A30 1.96474 -0.00373 -0.03555 0.00329 -0.03228 1.93246 A31 2.10073 0.00090 0.00411 -0.00127 0.00282 2.10355 A32 2.10285 -0.00233 -0.01189 0.00138 -0.01052 2.09233 A33 2.07779 0.00144 0.00687 -0.00031 0.00655 2.08434 A34 2.10914 -0.00142 -0.00818 0.00096 -0.00724 2.10190 A35 2.08117 0.00134 0.00644 -0.00154 0.00490 2.08608 A36 2.09278 0.00008 0.00182 0.00061 0.00243 2.09521 A37 2.09241 0.00036 0.00282 -0.00075 0.00207 2.09447 A38 2.09125 -0.00027 0.00107 0.00085 0.00195 2.09319 A39 2.09928 -0.00008 -0.00368 -0.00013 -0.00378 2.09550 A40 2.08742 -0.00003 0.00254 0.00029 0.00282 2.09024 A41 2.09874 0.00005 -0.00259 -0.00021 -0.00278 2.09596 A42 2.09703 -0.00001 0.00000 -0.00008 -0.00006 2.09697 A43 2.10711 -0.00155 -0.00801 0.00040 -0.00761 2.09949 A44 2.09235 0.00043 0.00128 -0.00035 0.00093 2.09328 A45 2.08365 0.00112 0.00680 -0.00003 0.00677 2.09041 A46 2.09211 0.00121 0.00424 -0.00052 0.00373 2.09585 A47 2.08890 -0.00189 -0.01072 0.00114 -0.00957 2.07933 A48 2.10110 0.00069 0.00673 -0.00077 0.00596 2.10707 A49 1.86361 -0.01046 -0.03474 0.01403 -0.02071 1.84290 A50 1.86837 0.00311 0.01333 0.00101 0.01434 1.88271 D1 1.83560 -0.00666 0.09112 0.01138 0.10224 1.93784 D2 -1.25275 -0.00611 0.06942 -0.00813 0.06108 -1.19167 D3 -2.48398 0.00862 0.22697 -0.04055 0.18623 -2.29776 D4 0.71085 0.00916 0.20527 -0.06006 0.14507 0.85592 D5 -0.26104 -0.00255 0.10617 0.01333 0.11987 -0.14117 D6 2.93379 -0.00201 0.08447 -0.00618 0.07871 3.01251 D7 -1.11499 -0.00159 -0.03511 -0.01832 -0.05472 -1.16971 D8 0.93818 0.00139 0.00575 -0.01974 -0.01504 0.92314 D9 3.02626 0.00157 0.00880 -0.01708 -0.00930 3.01696 D10 3.07990 -0.00512 -0.10964 0.01340 -0.09530 2.98460 D11 -1.15012 -0.00215 -0.06878 0.01197 -0.05562 -1.20573 D12 0.93797 -0.00196 -0.06572 0.01463 -0.04988 0.88809 D13 0.96507 0.00044 -0.00386 -0.02477 -0.02879 0.93628 D14 3.01824 0.00342 0.03701 -0.02619 0.01089 3.02913 D15 -1.17686 0.00360 0.04006 -0.02353 0.01662 -1.16024 D16 0.07612 -0.00161 -0.10818 0.52030 0.41176 0.48788 D17 2.10925 0.00578 0.00587 0.48919 0.49387 2.60311 D18 -2.10081 0.00298 -0.06102 0.49400 0.43454 -1.66628 D19 -3.07410 0.00034 -0.03480 -0.00875 -0.04403 -3.11812 D20 0.06442 0.00009 -0.04771 -0.01948 -0.06754 -0.00313 D21 0.01604 -0.00033 -0.01452 0.00991 -0.00459 0.01144 D22 -3.12864 -0.00058 -0.02743 -0.00082 -0.02811 3.12644 D23 3.07875 0.00006 0.03633 0.00784 0.04381 3.12256 D24 -0.09787 0.00120 0.09103 0.00486 0.09551 -0.00236 D25 -0.00911 0.00032 0.01370 -0.01172 0.00199 -0.00712 D26 3.09746 0.00147 0.06840 -0.01470 0.05369 -3.13204 D27 -0.01309 0.00021 0.00459 -0.00565 -0.00115 -0.01423 D28 -3.12751 -0.00033 -0.01420 -0.00207 -0.01625 3.13943 D29 3.13159 0.00046 0.01764 0.00509 0.02258 -3.12902 D30 0.01717 -0.00008 -0.00114 0.00867 0.00747 0.02464 D31 0.00306 -0.00010 0.00630 0.00314 0.00949 0.01256 D32 -3.12511 -0.00042 -0.01204 0.00091 -0.01109 -3.13620 D33 3.11729 0.00046 0.02524 -0.00045 0.02478 -3.14111 D34 -0.01089 0.00013 0.00690 -0.00268 0.00420 -0.00669 D35 0.00380 0.00009 -0.00707 -0.00501 -0.01204 -0.00824 D36 -3.13444 -0.00031 -0.01357 0.00348 -0.01017 3.13857 D37 3.13196 0.00042 0.01129 -0.00278 0.00858 3.14053 D38 -0.00629 0.00002 0.00480 0.00570 0.01045 0.00416 D39 -0.00074 -0.00020 -0.00299 0.00935 0.00630 0.00557 D40 -3.10835 -0.00122 -0.05670 0.01256 -0.04438 3.13045 D41 3.13753 0.00020 0.00348 0.00092 0.00442 -3.14123 D42 0.02992 -0.00082 -0.05023 0.00412 -0.04627 -0.01634 D43 1.59598 0.00135 0.02388 0.00872 0.03257 1.62855 D44 -1.48031 0.00127 0.03808 0.01231 0.05038 -1.42993 D45 -0.39804 -0.00288 -0.05336 0.01471 -0.03863 -0.43667 D46 2.80886 -0.00296 -0.03916 0.01831 -0.02082 2.78804 D47 -2.55611 0.00154 -0.01773 0.01253 -0.00521 -2.56132 D48 0.65079 0.00147 -0.00352 0.01612 0.01260 0.66339 D49 -0.76542 -0.00440 -0.00684 -0.04427 -0.05114 -0.81655 D50 -2.94806 0.00096 0.06828 -0.04633 0.02191 -2.92616 D51 1.21581 0.00198 0.07186 -0.04729 0.02464 1.24045 D52 -3.10012 0.00056 0.03642 0.00706 0.04349 -3.05664 D53 0.05636 0.00026 0.02530 0.00515 0.03045 0.08681 D54 -0.02291 0.00049 0.02154 0.00357 0.02513 0.00222 D55 3.13358 0.00019 0.01042 0.00166 0.01209 -3.13752 D56 3.10933 -0.00052 -0.04036 -0.00676 -0.04712 3.06221 D57 -0.08162 -0.00018 -0.03375 -0.01022 -0.04395 -0.12557 D58 0.03219 -0.00057 -0.02622 -0.00317 -0.02938 0.00282 D59 3.12443 -0.00023 -0.01961 -0.00663 -0.02621 3.09822 D60 0.00667 -0.00012 -0.00397 -0.00163 -0.00560 0.00106 D61 -3.11096 -0.00057 -0.02241 0.00010 -0.02231 -3.13328 D62 3.13327 0.00019 0.00724 0.00028 0.00752 3.14079 D63 0.01564 -0.00025 -0.01120 0.00201 -0.00919 0.00645 D64 0.00047 -0.00019 -0.00906 -0.00075 -0.00982 -0.00935 D65 -3.14110 0.00011 0.00014 -0.00312 -0.00298 3.13911 D66 3.11799 0.00025 0.00947 -0.00247 0.00700 3.12498 D67 -0.02358 0.00056 0.01867 -0.00484 0.01384 -0.00974 D68 0.00915 0.00005 0.00412 0.00115 0.00527 0.01442 D69 3.13661 0.00032 0.01777 0.00255 0.02033 -3.12625 D70 -3.13247 -0.00026 -0.00509 0.00352 -0.00157 -3.13405 D71 -0.00501 0.00001 0.00856 0.00491 0.01348 0.00847 D72 -0.02563 0.00032 0.01364 0.00083 0.01447 -0.01116 D73 -3.11752 0.00006 0.00741 0.00426 0.01170 -3.10582 D74 3.13002 0.00007 0.00005 -0.00056 -0.00051 3.12951 D75 0.03813 -0.00020 -0.00618 0.00288 -0.00328 0.03485 Item Value Threshold Converged? Maximum Force 0.014328 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.982016 0.001800 NO RMS Displacement 0.135906 0.001200 NO Predicted change in Energy=-9.469687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309630 0.018478 -0.216540 2 6 0 0.050924 -0.023298 1.238897 3 6 0 1.239280 0.553169 1.698498 4 6 0 1.578588 0.484370 3.049478 5 6 0 0.723970 -0.146895 3.955752 6 6 0 -0.465121 -0.722900 3.503711 7 6 0 -0.803370 -0.659475 2.152409 8 1 0 -1.725583 -1.118195 1.800870 9 1 0 -1.132188 -1.217948 4.205616 10 1 0 0.988446 -0.194767 5.009280 11 1 0 2.505259 0.933261 3.398789 12 1 0 1.909803 1.034563 0.988868 13 6 0 -0.242765 -1.379393 -0.850847 14 6 0 1.175657 -1.873846 -0.887117 15 6 0 1.678428 -2.665345 0.149747 16 6 0 3.022904 -3.039297 0.165381 17 6 0 3.875357 -2.621870 -0.857794 18 6 0 3.375107 -1.839180 -1.901109 19 6 0 2.033207 -1.459741 -1.914888 20 1 0 1.629060 -0.879210 -2.739191 21 1 0 4.033781 -1.524245 -2.707479 22 1 0 4.923758 -2.910527 -0.845771 23 1 0 3.403706 -3.661681 0.971888 24 1 0 1.012612 -2.991234 0.947227 25 1 0 -0.859914 -2.051371 -0.231419 26 8 0 -0.751926 -1.310104 -2.181541 27 1 0 -1.585092 -0.802600 -2.117974 28 8 0 -1.661437 0.456769 -0.438312 29 1 0 -1.911683 1.037578 0.300043 30 1 0 0.396229 0.663448 -0.762630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500013 0.000000 3 C 2.520393 1.398476 0.000000 4 C 3.801222 2.422744 1.394636 0.000000 5 C 4.301592 2.801709 2.418849 1.396496 0.000000 6 C 3.796589 2.425929 2.791439 2.416728 1.396446 7 C 2.513030 1.403226 2.418462 2.790490 2.418171 8 H 2.714201 2.161155 3.405047 3.878760 3.404005 9 H 4.664849 3.410039 3.878963 3.403358 2.157524 10 H 5.388846 3.888976 3.403469 2.156459 1.087271 11 H 4.672369 3.406450 2.153640 1.087309 2.156371 12 H 2.722374 2.153373 1.088539 2.158362 3.406530 13 C 1.536510 2.508441 3.525679 4.690786 5.055396 14 C 2.497327 3.034714 3.546809 4.606552 5.161373 15 C 3.359977 3.288682 3.598655 4.282419 4.662538 16 C 4.538902 4.368220 4.293900 4.777059 5.293203 17 C 4.989665 5.076906 4.854318 5.494602 6.263144 18 C 4.457124 4.920087 4.821023 5.756273 6.647946 19 C 3.249369 3.992389 4.211731 5.350810 6.156467 20 H 3.305772 4.364434 4.679393 5.947318 6.795421 21 H 5.239274 5.804297 5.615827 6.573055 7.566412 22 H 6.030203 6.035432 5.660907 6.155360 6.952015 23 H 5.361417 4.954823 4.793502 4.983691 5.332744 24 H 3.487269 3.133458 3.630231 4.101172 4.150278 25 H 2.141801 2.665433 3.861971 4.810463 4.864989 26 O 2.412879 3.741635 4.742509 6.001249 6.418543 27 H 2.432371 3.814766 4.937676 6.194168 6.530840 28 O 1.438285 2.444519 3.604082 4.760588 5.036108 29 H 1.967739 2.420482 3.481220 4.477435 4.659813 30 H 1.101107 2.144053 2.603852 3.995273 4.798667 6 7 8 9 10 6 C 0.000000 7 C 1.394436 0.000000 8 H 2.155155 1.088339 0.000000 9 H 1.087530 2.153061 2.478886 0.000000 10 H 2.158360 3.404154 4.302623 2.487943 0.000000 11 H 3.402504 3.877795 4.966069 4.302289 2.483314 12 H 3.879868 3.403660 4.302295 4.967392 4.303935 13 C 4.409377 3.138807 3.049357 5.136629 6.104122 14 C 4.826614 3.824913 4.026596 5.629590 6.133666 15 C 4.429105 3.767425 4.087441 5.142430 5.494988 16 C 5.355041 4.924652 5.377135 6.074997 5.974422 17 C 6.439609 5.899390 6.379660 7.258417 6.974786 18 C 6.723505 5.939897 6.343619 7.615361 7.493578 19 C 6.012137 5.022897 5.296415 6.894835 7.115882 20 H 6.586642 5.467426 5.650035 7.481282 7.804976 21 H 7.711106 6.911177 7.325323 8.635504 8.401782 22 H 7.262487 6.845167 7.377730 8.065718 7.559342 23 H 5.478539 5.301543 5.784993 6.083022 5.844100 24 H 3.723526 3.191763 3.425594 4.285068 4.931641 25 H 3.983954 2.761015 2.397998 4.522831 5.859039 26 O 5.722688 4.382817 4.104196 6.399130 7.482030 27 H 5.732716 4.343702 3.934040 6.353379 7.601994 28 O 4.285130 2.948579 2.738350 4.964962 6.092835 29 H 3.931325 2.745835 2.633338 4.576955 5.666245 30 H 4.567883 3.418569 3.774635 5.528036 5.865338 11 12 13 14 15 11 H 0.000000 12 H 2.484462 0.000000 13 C 5.564119 3.720925 0.000000 14 C 5.293079 3.537957 1.502571 0.000000 15 C 4.918323 3.800918 2.519095 1.397976 0.000000 16 C 5.148213 4.302727 3.801656 2.424531 1.395600 17 C 5.712673 4.543464 4.301479 2.801567 2.417339 18 C 6.044170 4.330991 3.795188 2.422182 2.786984 19 C 5.846747 3.829958 2.513699 1.401138 2.417037 20 H 6.459689 4.199973 2.705504 2.150594 3.396863 21 H 6.757383 4.972098 4.664430 3.406584 3.874731 22 H 6.216119 5.292784 5.388631 3.889046 3.403430 23 H 5.273571 4.928158 4.672039 3.408292 2.155269 24 H 4.862079 4.124770 2.721594 2.154056 1.088801 25 H 5.780210 4.322433 1.102778 2.145927 2.639210 26 O 6.839739 4.757495 1.426461 2.389333 3.630179 27 H 7.083704 5.024135 1.933945 3.206916 4.388956 28 O 5.684342 3.889016 2.356758 3.698958 4.609567 29 H 5.396525 3.883072 3.154614 4.406519 5.159760 30 H 4.673138 2.344436 2.142264 2.657229 3.682028 16 17 18 19 20 16 C 0.000000 17 C 1.395640 0.000000 18 C 2.415514 1.396910 0.000000 19 C 2.793210 2.421055 1.394583 0.000000 20 H 3.878830 3.409159 2.161622 1.086198 0.000000 21 H 3.401556 2.156666 1.087781 2.152826 2.489932 22 H 2.156909 1.087480 2.158666 3.406329 4.308866 23 H 1.087578 2.156710 3.402416 3.880758 4.966248 24 H 2.157513 3.404385 3.875774 3.402762 4.293056 25 H 4.026130 4.810469 4.557225 3.399153 3.722617 26 O 4.769433 4.988465 4.170248 2.801867 2.483091 27 H 5.608044 5.891884 5.071993 3.683092 3.274531 28 O 5.876221 6.349021 5.725202 4.416296 4.231578 29 H 6.402280 6.944204 6.408663 5.167656 5.044589 30 H 4.633675 4.786094 4.053763 2.918103 2.794004 21 22 23 24 25 21 H 0.000000 22 H 2.485919 0.000000 23 H 4.301554 2.485694 0.000000 24 H 4.963506 4.303302 2.483432 0.000000 25 H 5.509718 5.879323 4.713757 2.403935 0.000000 26 O 4.819280 6.046406 5.722177 3.965978 2.089046 27 H 5.695614 6.958950 6.527610 4.575330 2.375795 28 O 6.442751 7.407394 6.678770 4.578098 2.641214 29 H 7.138394 7.976445 7.126554 5.020127 3.306097 30 H 4.669070 5.768772 5.546189 4.081696 3.038145 26 27 28 29 30 26 O 0.000000 27 H 0.977633 0.000000 28 O 2.643463 2.100739 0.000000 29 H 3.607618 3.056096 0.972179 0.000000 30 H 2.688211 2.812808 2.093296 2.568210 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481846 1.470979 0.543650 2 6 0 -1.437029 0.329859 0.355209 3 6 0 -1.467260 -0.735022 1.261217 4 6 0 -2.339667 -1.804624 1.061548 5 6 0 -3.201780 -1.810551 -0.037054 6 6 0 -3.178015 -0.749411 -0.944511 7 6 0 -2.302700 0.318341 -0.749112 8 1 0 -2.278714 1.139174 -1.463352 9 1 0 -3.845700 -0.751356 -1.802948 10 1 0 -3.884480 -2.643252 -0.187681 11 1 0 -2.355858 -2.629845 1.769354 12 1 0 -0.786405 -0.734335 2.110542 13 6 0 0.607934 1.474362 -0.539507 14 6 0 1.504893 0.278476 -0.387717 15 6 0 1.245965 -0.897920 -1.097213 16 6 0 2.018939 -2.039332 -0.879522 17 6 0 3.057497 -2.011615 0.052379 18 6 0 3.326211 -0.835400 0.756417 19 6 0 2.550798 0.304157 0.544277 20 1 0 2.774069 1.231869 1.063244 21 1 0 4.144119 -0.806473 1.472978 22 1 0 3.659202 -2.900907 0.224780 23 1 0 1.815381 -2.947885 -1.441590 24 1 0 0.436050 -0.918555 -1.824606 25 1 0 0.099493 1.441814 -1.517540 26 8 0 1.383957 2.664608 -0.413437 27 1 0 0.736911 3.391309 -0.318552 28 8 0 -1.122286 2.753097 0.422512 29 1 0 -2.052866 2.647579 0.683314 30 1 0 0.021782 1.385427 1.519087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7365386 0.4529779 0.3266101 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.5627280274 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001428 -0.000573 -0.003253 Ang= -0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.004077 0.005696 0.016428 Ang= -2.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.016087791 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1269303640 words. Actual scratch disk usage= 1254110552 words. GetIJB would need an additional 55818287 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1047730799D+00 E2= -0.2895479825D+00 alpha-beta T2 = 0.5385482065D+00 E2= -0.1565051488D+01 beta-beta T2 = 0.1047730799D+00 E2= -0.2895479825D+00 ANorm= 0.1322155197D+01 E2 = -0.2144147453D+01 EUMP2 = -0.69016023524358D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=4.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.83D-05 Max=2.71D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.05D-05 Max=6.23D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.14D-05 Max=3.77D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.27D-06 Max=1.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.21D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.88D-07 Max=2.12D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.60D-07 Max=3.79D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.42D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-08 Max=2.62D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.94D-09 Max=7.07D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.34D-09 Max=2.11D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.82D-10 Max=7.02D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-10 Max=3.59D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.47D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.99D-11 Max=7.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000857216 -0.003591401 -0.000199527 2 6 -0.001283814 0.001173469 0.000681843 3 6 0.000947400 -0.000907592 -0.000339329 4 6 0.000493535 0.000335954 0.000734886 5 6 0.000701285 0.000150304 0.000470218 6 6 -0.000534514 -0.000208073 0.000631005 7 6 0.000108610 -0.000280130 -0.000342651 8 1 -0.000454126 0.001078825 -0.000201223 9 1 0.000024929 -0.000085002 0.000080711 10 1 -0.000141148 -0.000103047 0.000070179 11 1 0.000143716 0.000005338 -0.000060125 12 1 -0.000177630 0.000346375 0.000117870 13 6 -0.001338984 0.001024406 -0.003294351 14 6 0.000271589 0.001911400 -0.001118692 15 6 -0.000298283 -0.000468636 0.001576712 16 6 -0.000315054 -0.000523974 0.000092412 17 6 0.000855214 0.000275988 -0.000005087 18 6 0.000591641 -0.000182113 -0.000511184 19 6 -0.000927761 -0.000859678 -0.000127406 20 1 -0.000156181 0.000673852 0.000242337 21 1 -0.000001794 0.000081955 0.000004984 22 1 -0.000006999 -0.000242665 -0.000205824 23 1 -0.000112341 0.000177067 0.000223831 24 1 0.000229783 -0.000005984 0.000143388 25 1 -0.000284368 -0.000372666 -0.001013446 26 8 0.001193695 -0.001064634 0.000739849 27 1 0.001378397 -0.000105909 0.001299674 28 8 -0.000651385 -0.001304689 0.000962557 29 1 0.000759138 0.001740895 -0.000193345 30 1 -0.001871767 0.001330366 -0.000460266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591401 RMS 0.000876124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877538 RMS 0.000609552 Search for a local minimum. Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 DE= -1.31D-03 DEPred=-9.47D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 2.8639D+00 2.7273D+00 Trust test= 1.39D+00 RLast= 9.09D-01 DXMaxT set to 2.73D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.65907 0.00003 0.00294 0.00595 0.00851 Eigenvalues --- 0.01662 0.01852 0.02026 0.02630 0.02750 Eigenvalues --- 0.02812 0.02836 0.02840 0.02851 0.02851 Eigenvalues --- 0.02856 0.02861 0.02863 0.02865 0.02867 Eigenvalues --- 0.02868 0.02870 0.02871 0.03199 0.05222 Eigenvalues --- 0.05689 0.06604 0.07624 0.08019 0.11711 Eigenvalues --- 0.15656 0.15912 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16026 0.16152 Eigenvalues --- 0.16288 0.17809 0.19526 0.21032 0.21752 Eigenvalues --- 0.21985 0.22012 0.22093 0.22753 0.23555 Eigenvalues --- 0.23787 0.24889 0.25680 0.29324 0.31605 Eigenvalues --- 0.31833 0.31962 0.32703 0.33205 0.33245 Eigenvalues --- 0.33252 0.33270 0.33277 0.33307 0.33351 Eigenvalues --- 0.33456 0.33648 0.34016 0.39857 0.46864 Eigenvalues --- 0.50393 0.50488 0.50504 0.50728 0.51954 Eigenvalues --- 0.55211 0.56115 0.56495 0.56674 0.56772 Eigenvalues --- 0.56902 0.57025 0.58291 0.59138 RFO step: Lambda=-6.59137092D-01 EMin=-6.59072367D-01 I= 1 Eig= -6.59D-01 Dot1= 3.92D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.92D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.48D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16176793 RMS(Int)= 0.00831026 Iteration 2 RMS(Cart)= 0.01417516 RMS(Int)= 0.00155342 Iteration 3 RMS(Cart)= 0.00014696 RMS(Int)= 0.00155153 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00155153 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83461 0.00171 0.00000 0.14680 0.14680 2.98141 R2 2.90358 0.00056 0.00000 0.05597 0.05597 2.95955 R3 2.71797 -0.00009 0.00000 -0.03375 -0.03375 2.68421 R4 2.08079 -0.00019 0.00000 -0.02353 -0.02353 2.05726 R5 2.64274 0.00108 0.00000 0.07195 0.07195 2.71469 R6 2.65171 0.00001 0.00000 0.03317 0.03321 2.68492 R7 2.63548 0.00100 0.00000 0.05487 0.05483 2.69031 R8 2.05704 -0.00003 0.00000 -0.01112 -0.01112 2.04592 R9 2.63899 0.00038 0.00000 0.05580 0.05577 2.69476 R10 2.05472 0.00011 0.00000 0.00557 0.00557 2.06029 R11 2.63890 0.00085 0.00000 0.04224 0.04224 2.68114 R12 2.05464 0.00004 0.00000 0.00056 0.00056 2.05521 R13 2.63510 0.00103 0.00000 0.08259 0.08263 2.71773 R14 2.05513 0.00008 0.00000 0.00143 0.00143 2.05656 R15 2.05666 0.00000 0.00000 0.01838 0.01838 2.07504 R16 2.83945 -0.00016 0.00000 0.00165 0.00165 2.84110 R17 2.08395 -0.00018 0.00000 -0.02016 -0.02016 2.06379 R18 2.69562 -0.00288 0.00000 -0.18758 -0.18758 2.50804 R19 2.64179 0.00141 0.00000 0.08041 0.08038 2.72217 R20 2.64777 -0.00038 0.00000 -0.01426 -0.01435 2.63342 R21 2.63730 0.00025 0.00000 0.03421 0.03428 2.67158 R22 2.05754 -0.00003 0.00000 -0.00443 -0.00443 2.05310 R23 2.63738 0.00096 0.00000 0.07608 0.07617 2.71355 R24 2.05522 0.00003 0.00000 0.00015 0.00015 2.05538 R25 2.63978 0.00052 0.00000 0.05912 0.05915 2.69893 R26 2.05504 0.00006 0.00000 0.00354 0.00354 2.05858 R27 2.63538 0.00083 0.00000 0.06809 0.06803 2.70341 R28 2.05561 0.00002 0.00000 -0.00316 -0.00316 2.05245 R29 2.05262 0.00023 0.00000 0.02447 0.02447 2.07709 R30 1.84746 -0.00115 0.00000 -0.08834 -0.08834 1.75912 R31 1.83715 0.00070 0.00000 -0.01788 -0.01788 1.81927 A1 1.94417 0.00133 0.00000 0.03876 0.03624 1.98041 A2 1.96493 -0.00145 0.00000 -0.05925 -0.06828 1.89665 A3 1.92137 0.00041 0.00000 0.05961 0.05648 1.97785 A4 1.82811 0.00138 0.00000 0.17128 0.17247 2.00057 A5 1.87576 -0.00099 0.00000 -0.06451 -0.05983 1.81594 A6 1.92574 -0.00063 0.00000 -0.14555 -0.14223 1.78351 A7 2.10790 0.00043 0.00000 0.07802 0.07793 2.18583 A8 2.09203 -0.00002 0.00000 -0.04810 -0.04814 2.04389 A9 2.08319 -0.00041 0.00000 -0.03010 -0.03008 2.05311 A10 2.09990 0.00034 0.00000 0.01731 0.01727 2.11717 A11 2.08459 -0.00012 0.00000 -0.01511 -0.01508 2.06950 A12 2.09839 -0.00022 0.00000 -0.00224 -0.00223 2.09616 A13 2.09677 -0.00014 0.00000 -0.00214 -0.00222 2.09456 A14 2.09231 -0.00002 0.00000 0.00692 0.00695 2.09926 A15 2.09404 0.00016 0.00000 -0.00472 -0.00469 2.08935 A16 2.09149 -0.00010 0.00000 0.00043 0.00040 2.09189 A17 2.09424 0.00024 0.00000 0.00832 0.00833 2.10257 A18 2.09743 -0.00014 0.00000 -0.00876 -0.00874 2.08869 A19 2.09611 0.00004 0.00000 -0.01154 -0.01150 2.08461 A20 2.09571 -0.00008 0.00000 -0.00340 -0.00342 2.09229 A21 2.09136 0.00004 0.00000 0.01495 0.01492 2.10628 A22 2.09880 0.00027 0.00000 0.02609 0.02617 2.12497 A23 2.09057 -0.00054 0.00000 -0.04006 -0.04010 2.05047 A24 2.09369 0.00028 0.00000 0.01399 0.01396 2.10764 A25 1.92882 -0.00063 0.00000 -0.09696 -0.09554 1.83328 A26 1.87353 0.00033 0.00000 0.07113 0.07154 1.94508 A27 1.90221 0.00091 0.00000 0.06056 0.05842 1.96063 A28 1.91913 0.00023 0.00000 0.03482 0.03643 1.95556 A29 1.90754 -0.00050 0.00000 -0.01828 -0.01705 1.89049 A30 1.93246 -0.00032 0.00000 -0.05096 -0.05322 1.87924 A31 2.10355 -0.00020 0.00000 0.01517 0.01524 2.11880 A32 2.09233 0.00000 0.00000 -0.04038 -0.04033 2.05200 A33 2.08434 0.00021 0.00000 0.02547 0.02535 2.10969 A34 2.10190 -0.00035 0.00000 -0.02613 -0.02609 2.07581 A35 2.08608 0.00042 0.00000 0.02313 0.02311 2.10919 A36 2.09521 -0.00007 0.00000 0.00300 0.00298 2.09819 A37 2.09447 0.00017 0.00000 0.00765 0.00780 2.10227 A38 2.09319 -0.00028 0.00000 -0.00727 -0.00736 2.08584 A39 2.09550 0.00011 0.00000 -0.00033 -0.00042 2.09508 A40 2.09024 -0.00009 0.00000 0.00169 0.00181 2.09205 A41 2.09596 0.00010 0.00000 0.00025 0.00019 2.09614 A42 2.09697 -0.00001 0.00000 -0.00196 -0.00203 2.09494 A43 2.09949 -0.00007 0.00000 -0.02006 -0.02010 2.07939 A44 2.09328 0.00007 0.00000 0.00610 0.00612 2.09940 A45 2.09041 0.00000 0.00000 0.01396 0.01398 2.10439 A46 2.09585 0.00013 0.00000 0.01139 0.01123 2.10708 A47 2.07933 -0.00029 0.00000 -0.02725 -0.02718 2.05215 A48 2.10707 0.00017 0.00000 0.01607 0.01615 2.12322 A49 1.84290 -0.00269 0.00000 -0.18538 -0.18538 1.65751 A50 1.88271 -0.00071 0.00000 0.00253 0.00253 1.88524 D1 1.93784 -0.00150 0.00000 -0.10467 -0.10206 1.83578 D2 -1.19167 -0.00139 0.00000 -0.08751 -0.08465 -1.27632 D3 -2.29776 0.00018 0.00000 0.09932 0.09779 -2.19996 D4 0.85592 0.00029 0.00000 0.11647 0.11520 0.97113 D5 -0.14117 -0.00138 0.00000 -0.08768 -0.08915 -0.23033 D6 3.01251 -0.00126 0.00000 -0.07053 -0.07174 2.94076 D7 -1.16971 -0.00013 0.00000 -0.00475 -0.00112 -1.17083 D8 0.92314 -0.00001 0.00000 0.02516 0.02730 0.95044 D9 3.01696 0.00030 0.00000 0.03911 0.04411 3.06107 D10 2.98460 0.00002 0.00000 -0.06187 -0.06535 2.91926 D11 -1.20573 0.00015 0.00000 -0.03196 -0.03693 -1.24266 D12 0.88809 0.00046 0.00000 -0.01801 -0.02011 0.86797 D13 0.93628 0.00052 0.00000 0.05030 0.05027 0.98655 D14 3.02913 0.00065 0.00000 0.08022 0.07869 3.10782 D15 -1.16024 0.00096 0.00000 0.09417 0.09551 -1.06473 D16 0.48788 0.00012 0.00000 -0.01502 -0.00906 0.47881 D17 2.60311 0.00181 0.00000 0.10965 0.11181 2.71492 D18 -1.66628 0.00110 0.00000 0.05821 0.05010 -1.61617 D19 -3.11812 0.00024 0.00000 0.01353 0.01401 -3.10411 D20 -0.00313 0.00031 0.00000 0.01182 0.01219 0.00906 D21 0.01144 0.00013 0.00000 -0.00367 -0.00360 0.00784 D22 3.12644 0.00020 0.00000 -0.00538 -0.00543 3.12102 D23 3.12256 -0.00021 0.00000 -0.01172 -0.01101 3.11155 D24 -0.00236 -0.00065 0.00000 -0.01334 -0.01271 -0.01507 D25 -0.00712 -0.00010 0.00000 0.00444 0.00427 -0.00285 D26 -3.13204 -0.00055 0.00000 0.00281 0.00257 -3.12947 D27 -0.01423 -0.00002 0.00000 0.00242 0.00251 -0.01172 D28 3.13943 -0.00005 0.00000 -0.00331 -0.00336 3.13607 D29 -3.12902 -0.00009 0.00000 0.00433 0.00456 -3.12446 D30 0.02464 -0.00013 0.00000 -0.00140 -0.00131 0.02333 D31 0.01256 -0.00013 0.00000 -0.00211 -0.00219 0.01037 D32 -3.13620 0.00000 0.00000 -0.00419 -0.00426 -3.14046 D33 -3.14111 -0.00009 0.00000 0.00371 0.00373 -3.13739 D34 -0.00669 0.00004 0.00000 0.00163 0.00166 -0.00503 D35 -0.00824 0.00015 0.00000 0.00288 0.00281 -0.00543 D36 3.13857 0.00017 0.00000 -0.00003 0.00004 3.13861 D37 3.14053 0.00002 0.00000 0.00489 0.00479 -3.13786 D38 0.00416 0.00004 0.00000 0.00198 0.00203 0.00619 D39 0.00557 -0.00004 0.00000 -0.00393 -0.00383 0.00174 D40 3.13045 0.00040 0.00000 -0.00283 -0.00258 3.12787 D41 -3.14123 -0.00005 0.00000 -0.00109 -0.00110 3.14086 D42 -0.01634 0.00039 0.00000 0.00002 0.00015 -0.01619 D43 1.62855 -0.00018 0.00000 0.01592 0.01508 1.64363 D44 -1.42993 -0.00040 0.00000 0.01105 0.01025 -1.41968 D45 -0.43667 -0.00034 0.00000 -0.03375 -0.03411 -0.47078 D46 2.78804 -0.00056 0.00000 -0.03862 -0.03894 2.74910 D47 -2.56132 0.00023 0.00000 0.01903 0.02016 -2.54116 D48 0.66339 0.00001 0.00000 0.01416 0.01533 0.67872 D49 -0.81655 -0.00018 0.00000 -0.03954 -0.03868 -0.85524 D50 -2.92616 0.00034 0.00000 0.05301 0.05395 -2.87220 D51 1.24045 0.00058 0.00000 0.05419 0.05239 1.29283 D52 -3.05664 -0.00035 0.00000 0.00130 0.00116 -3.05547 D53 0.08681 -0.00028 0.00000 -0.00226 -0.00237 0.08444 D54 0.00222 -0.00014 0.00000 0.00303 0.00304 0.00525 D55 -3.13752 -0.00007 0.00000 -0.00053 -0.00050 -3.13801 D56 3.06221 0.00035 0.00000 0.00031 0.00025 3.06246 D57 -0.12557 0.00051 0.00000 0.00590 0.00578 -0.11979 D58 0.00282 0.00015 0.00000 -0.00406 -0.00409 -0.00127 D59 3.09822 0.00031 0.00000 0.00153 0.00145 3.09967 D60 0.00106 0.00005 0.00000 -0.00040 -0.00039 0.00067 D61 -3.13328 -0.00003 0.00000 -0.00701 -0.00696 -3.14024 D62 3.14079 -0.00003 0.00000 0.00319 0.00314 -3.13926 D63 0.00645 -0.00010 0.00000 -0.00342 -0.00343 0.00302 D64 -0.00935 0.00005 0.00000 -0.00118 -0.00114 -0.01049 D65 3.13911 0.00011 0.00000 0.00283 0.00285 -3.14123 D66 3.12498 0.00012 0.00000 0.00541 0.00544 3.13042 D67 -0.00974 0.00018 0.00000 0.00942 0.00943 -0.00032 D68 0.01442 -0.00004 0.00000 -0.00009 -0.00008 0.01434 D69 -3.12625 -0.00010 0.00000 0.00197 0.00193 -3.12432 D70 -3.13405 -0.00010 0.00000 -0.00409 -0.00406 -3.13810 D71 0.00847 -0.00016 0.00000 -0.00203 -0.00205 0.00642 D72 -0.01116 -0.00006 0.00000 0.00263 0.00260 -0.00857 D73 -3.10582 -0.00021 0.00000 -0.00189 -0.00201 -3.10783 D74 3.12951 0.00001 0.00000 0.00057 0.00058 3.13009 D75 0.03485 -0.00015 0.00000 -0.00395 -0.00402 0.03082 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.568552 0.001800 NO RMS Displacement 0.163926 0.001200 NO Predicted change in Energy=-1.221312D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326251 -0.075310 -0.291038 2 6 0 0.079403 -0.048454 1.233381 3 6 0 1.340941 0.407499 1.747492 4 6 0 1.635886 0.352850 3.139184 5 6 0 0.664631 -0.148750 4.054909 6 6 0 -0.590139 -0.604396 3.574365 7 6 0 -0.870053 -0.548053 2.164834 8 1 0 -1.828986 -0.906752 1.767938 9 1 0 -1.330591 -0.989864 4.272584 10 1 0 0.881652 -0.192867 5.119693 11 1 0 2.600818 0.698705 3.510605 12 1 0 2.083033 0.773197 1.049130 13 6 0 -0.312559 -1.511759 -0.914885 14 6 0 1.133670 -1.922573 -0.916563 15 6 0 1.696359 -2.692591 0.163030 16 6 0 3.084439 -2.960713 0.160974 17 6 0 3.918518 -2.471738 -0.900705 18 6 0 3.341861 -1.720085 -1.969477 19 6 0 1.936845 -1.451328 -1.953292 20 1 0 1.444823 -0.904193 -2.769800 21 1 0 3.963706 -1.360676 -2.784194 22 1 0 4.987377 -2.682008 -0.896748 23 1 0 3.518949 -3.542304 0.970884 24 1 0 1.069187 -3.062571 0.969353 25 1 0 -0.934172 -2.202291 -0.340892 26 8 0 -0.750459 -1.521749 -2.167720 27 1 0 -1.518171 -1.026644 -1.988739 28 8 0 -1.551176 0.626480 -0.448043 29 1 0 -1.610818 1.282181 0.254329 30 1 0 0.348642 0.495270 -0.926747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577697 0.000000 3 C 2.677356 1.436552 0.000000 4 C 3.974887 2.493145 1.423653 0.000000 5 C 4.458082 2.883327 2.467992 1.426006 0.000000 6 C 3.910359 2.497512 2.844375 2.461888 1.418797 7 C 2.559397 1.420799 2.444534 2.835616 2.467201 8 H 2.681211 2.159717 3.431634 3.933479 3.467409 9 H 4.761486 3.480100 3.932658 3.447820 2.176181 10 H 5.545164 3.970879 3.455882 2.188399 1.087570 11 H 4.859970 3.478725 2.186472 1.090258 2.182491 12 H 2.884556 2.173383 1.082657 2.178293 3.449139 13 C 1.566129 2.628677 3.675032 4.869157 5.245145 14 C 2.436192 3.040733 3.545333 4.677484 5.299243 15 C 3.338756 3.278973 3.499629 4.258623 4.762596 16 C 4.490286 4.319902 4.111165 4.684842 5.378229 17 C 4.912496 5.016516 4.684747 5.432257 6.367273 18 C 4.356315 4.867882 4.727171 5.771120 6.777159 19 C 3.126998 3.946268 4.184034 5.411003 6.278035 20 H 3.157216 4.315335 4.705024 6.044234 6.910575 21 H 5.125595 5.740266 5.526438 6.591004 7.689343 22 H 5.949488 5.963327 5.462010 6.060661 7.044320 23 H 5.328982 4.909824 4.576874 4.839388 5.401347 24 H 3.529810 3.183439 3.566614 4.085880 4.263177 25 H 2.212714 2.853889 4.043327 5.024428 5.108451 26 O 2.407089 3.798257 4.839921 6.113265 6.527536 27 H 2.282083 3.727084 4.918405 6.176300 6.485446 28 O 1.420423 2.437521 3.637673 4.806292 5.078126 29 H 1.946874 2.363467 3.421620 4.441524 4.655067 30 H 1.088655 2.243720 2.853754 4.267210 5.033042 6 7 8 9 10 6 C 0.000000 7 C 1.438160 0.000000 8 H 2.211185 1.098064 0.000000 9 H 1.088285 2.202250 2.555104 0.000000 10 H 2.173376 3.453378 4.369376 2.499363 0.000000 11 H 3.447368 3.925869 5.023698 4.346016 2.517855 12 H 3.926885 3.422165 4.317732 5.015164 4.352709 13 C 4.588434 3.274782 3.140561 5.312118 6.291402 14 C 4.987739 3.924183 4.125017 5.819774 6.284248 15 C 4.607151 3.897786 4.265327 5.380534 5.610782 16 C 5.541299 5.047215 5.562628 6.346816 6.091152 17 C 6.621269 6.002374 6.527223 7.517447 7.117654 18 C 6.887639 6.017175 6.431752 7.831242 7.657763 19 C 6.136606 5.064932 5.322180 7.046320 7.261148 20 H 6.669286 5.462243 5.595436 7.570036 7.941488 21 H 7.857528 6.965519 7.381276 8.829791 8.563542 22 H 7.444193 6.945252 7.530929 8.336790 7.697425 23 H 5.682783 5.445584 6.015134 6.397985 5.948670 24 H 3.947414 3.393026 3.699284 4.578907 5.049325 25 H 4.242743 3.003211 2.631783 4.786574 6.095325 26 O 5.817111 4.442230 4.126845 6.488218 7.585255 27 H 5.655764 4.230990 3.771420 6.264241 7.548784 28 O 4.314906 2.944585 2.708977 4.994552 6.131041 29 H 3.952670 2.747457 2.670214 4.624618 5.662150 30 H 4.727641 3.483047 3.737521 5.662022 6.108770 11 12 13 14 15 11 H 0.000000 12 H 2.516447 0.000000 13 C 5.740982 3.849317 0.000000 14 C 5.350087 3.468777 1.503446 0.000000 15 C 4.850278 3.598108 2.567493 1.440509 0.000000 16 C 4.984502 3.966576 3.846627 2.458520 1.413739 17 C 5.589964 4.207192 4.338637 2.838523 2.473519 18 C 6.035808 4.112553 3.809245 2.454738 2.863744 19 C 5.909118 3.739575 2.478258 1.393546 2.465235 20 H 6.584002 4.219618 2.626450 2.137383 3.444289 21 H 6.761879 4.773334 4.669431 3.436987 3.949808 22 H 6.045630 4.915292 5.427628 3.927874 3.457461 23 H 5.027853 4.548794 4.728604 3.446090 2.167134 24 H 4.790725 3.968295 2.804388 2.204638 1.086456 25 H 5.978792 4.459733 1.092110 2.164626 2.722871 26 O 6.957359 4.862467 1.327197 2.296954 3.576337 27 H 7.084185 5.043486 1.685823 2.997417 4.211733 28 O 5.737174 3.933259 2.514792 3.731699 4.683602 29 H 5.355526 3.812520 3.295244 4.378772 5.171515 30 H 4.980339 2.643756 2.113172 2.542113 3.628556 16 17 18 19 20 16 C 0.000000 17 C 1.435948 0.000000 18 C 2.478759 1.428212 0.000000 19 C 2.839953 2.464996 1.430581 0.000000 20 H 3.937899 3.474173 2.214712 1.099149 0.000000 21 H 3.465147 2.187243 1.086108 2.192438 2.559952 22 H 2.194909 1.089353 2.187183 3.454940 4.383907 23 H 1.087659 2.192854 3.463750 3.927599 5.025370 24 H 2.173727 3.459029 3.950194 3.448302 4.333701 25 H 4.120231 4.892298 4.601007 3.377353 3.639268 26 O 4.711674 4.930228 4.101916 2.696765 2.358631 27 H 5.435614 5.729721 4.909291 3.481199 3.066657 28 O 5.893028 6.302492 5.635861 4.330052 4.087728 29 H 6.329005 6.782298 6.203865 4.993153 4.823124 30 H 4.539993 4.641964 3.867097 2.713932 2.560655 21 22 23 24 25 21 H 0.000000 22 H 2.521165 0.000000 23 H 4.365537 2.526745 0.000000 24 H 5.036248 4.356532 2.496293 0.000000 25 H 5.537801 5.966896 4.831839 2.543672 0.000000 26 O 4.757031 5.990354 5.671095 3.940364 1.958108 27 H 5.549352 6.801091 6.360856 4.426028 2.106798 28 O 6.310334 7.341669 6.715525 4.741773 2.897261 29 H 6.876964 7.783056 7.078390 5.154663 3.599123 30 H 4.468035 5.622620 5.473011 4.095438 3.043957 26 27 28 29 30 26 O 0.000000 27 H 0.930884 0.000000 28 O 2.865890 2.260012 0.000000 29 H 3.803756 3.220343 0.962718 0.000000 30 H 2.610825 2.632308 1.963589 2.419433 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326592 1.507813 0.516091 2 6 0 -1.391694 0.352585 0.374204 3 6 0 -1.421250 -0.848825 1.161238 4 6 0 -2.396934 -1.859799 0.931542 5 6 0 -3.379479 -1.684474 -0.086966 6 6 0 -3.374230 -0.506814 -0.878214 7 6 0 -2.378052 0.502125 -0.637431 8 1 0 -2.346017 1.416044 -1.245271 9 1 0 -4.122201 -0.373878 -1.657464 10 1 0 -4.128938 -2.451486 -0.268107 11 1 0 -2.400758 -2.767449 1.535544 12 1 0 -0.664889 -0.987325 1.923394 13 6 0 0.733161 1.524155 -0.636912 14 6 0 1.534451 0.266120 -0.448144 15 6 0 1.203723 -0.946900 -1.151185 16 6 0 1.925008 -2.126568 -0.856585 17 6 0 2.969634 -2.113975 0.128577 18 6 0 3.292391 -0.899583 0.807452 19 6 0 2.551883 0.286195 0.503906 20 1 0 2.785910 1.249653 0.978362 21 1 0 4.091960 -0.878646 1.542218 22 1 0 3.522007 -3.026211 0.350835 23 1 0 1.683898 -3.047443 -1.382757 24 1 0 0.412621 -0.961251 -1.895723 25 1 0 0.255115 1.562315 -1.618095 26 8 0 1.557419 2.560712 -0.549734 27 1 0 0.882041 3.191660 -0.438774 28 8 0 -1.011919 2.737155 0.707523 29 1 0 -1.857800 2.544638 1.124953 30 1 0 0.270933 1.434122 1.423121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7333915 0.4421371 0.3203013 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1048.9930572983 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 5.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.011480 -0.004984 0.020334 Ang= -2.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.972789865 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1265043272 words. Actual scratch disk usage= 1249997128 words. GetIJB would need an additional 55810709 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1061018965D+00 E2= -0.2891779388D+00 alpha-beta T2 = 0.5477446268D+00 E2= -0.1568636982D+01 beta-beta T2 = 0.1061018965D+00 E2= -0.2891779388D+00 ANorm= 0.1326630476D+01 E2 = -0.2146992860D+01 EUMP2 = -0.69011978272519D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=5.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.21D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.45D-04 Max=8.91D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=4.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.28D-05 Max=2.26D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=8.00D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.57D-06 Max=1.25D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.58D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.94D-07 Max=2.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=6.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.13D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.38D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.80D-09 Max=1.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.12D-09 Max=4.67D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.15D-10 Max=9.57D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.91D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.37D-11 Max=1.58D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.04D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.20D-11 Max=5.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022193520 0.011528604 0.029522160 2 6 0.008286488 -0.007108306 0.001430689 3 6 -0.018484713 -0.010152354 0.007247282 4 6 -0.023399856 -0.007174278 -0.008762513 5 6 -0.003665475 0.000980273 -0.023127850 6 6 0.014426847 0.009748969 -0.026610252 7 6 0.008005474 0.001125902 0.013473057 8 1 0.004100468 0.001921698 0.005699787 9 1 -0.000293821 -0.000033826 -0.002112349 10 1 0.000817790 0.000387209 -0.000522930 11 1 -0.001848861 -0.000387585 -0.002133898 12 1 0.003646513 0.001475727 -0.001900343 13 6 0.042199369 -0.002724914 0.076659656 14 6 0.012747682 -0.020340215 0.031535642 15 6 0.012999304 0.014859487 -0.026859690 16 6 -0.002171058 0.012871387 -0.021023316 17 6 -0.027354157 0.005186619 -0.000030678 18 6 -0.016899756 -0.012065427 0.024790820 19 6 0.023710603 -0.003053840 -0.005882940 20 1 0.007315788 -0.003485292 0.005098428 21 1 0.000022473 0.000395214 -0.000403843 22 1 -0.001666092 0.000027252 0.000289207 23 1 0.000974047 0.000124168 -0.000613719 24 1 -0.001714863 0.000773739 -0.000086720 25 1 0.001005736 -0.002939388 0.016799461 26 8 -0.002443195 -0.002735749 -0.067938849 27 1 -0.056065488 0.027691759 -0.022598332 28 8 -0.025091220 -0.020890830 -0.011927332 29 1 0.000110382 0.004723785 0.006384756 30 1 0.018536073 -0.000729787 0.003604613 ------------------------------------------------------------------- Cartesian Forces: Max 0.076659656 RMS 0.017994128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104581143 RMS 0.014357828 Search for a local minimum. Step number 20 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00292 0.00594 0.00851 0.01659 Eigenvalues --- 0.01851 0.02025 0.02627 0.02749 0.02812 Eigenvalues --- 0.02836 0.02840 0.02851 0.02851 0.02856 Eigenvalues --- 0.02861 0.02863 0.02865 0.02867 0.02868 Eigenvalues --- 0.02869 0.02870 0.03204 0.04663 0.05626 Eigenvalues --- 0.06500 0.07584 0.08475 0.09329 0.15331 Eigenvalues --- 0.15908 0.15989 0.15993 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16164 0.16269 Eigenvalues --- 0.16683 0.18927 0.20710 0.21905 0.21987 Eigenvalues --- 0.22007 0.22049 0.22900 0.23653 0.23725 Eigenvalues --- 0.24013 0.24854 0.25787 0.30655 0.31822 Eigenvalues --- 0.31963 0.32144 0.32753 0.33205 0.33246 Eigenvalues --- 0.33252 0.33269 0.33276 0.33308 0.33351 Eigenvalues --- 0.33457 0.33657 0.34012 0.46672 0.50364 Eigenvalues --- 0.50584 0.50764 0.51011 0.51937 0.52075 Eigenvalues --- 0.55707 0.56255 0.56500 0.56698 0.56796 Eigenvalues --- 0.56917 0.57183 0.58941 0.63105 RFO step: Lambda=-2.32946346D-03 EMin= 1.69152453D-05 Quartic linear search produced a step of -0.95546. Iteration 1 RMS(Cart)= 0.15159836 RMS(Int)= 0.02400682 Iteration 2 RMS(Cart)= 0.04299421 RMS(Int)= 0.00176245 Iteration 3 RMS(Cart)= 0.00170632 RMS(Int)= 0.00068175 Iteration 4 RMS(Cart)= 0.00000876 RMS(Int)= 0.00068173 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98141 -0.03838 -0.14026 0.01573 -0.12454 2.85688 R2 2.95955 -0.01732 -0.05348 0.00152 -0.05196 2.90760 R3 2.68421 0.01417 0.03225 -0.01311 0.01915 2.70336 R4 2.05726 0.00900 0.02248 0.00055 0.02304 2.08029 R5 2.71469 -0.03171 -0.06875 0.00576 -0.06301 2.65168 R6 2.68492 -0.01836 -0.03173 -0.00312 -0.03483 2.65009 R7 2.69031 -0.02846 -0.05239 0.00520 -0.04724 2.64308 R8 2.04592 0.00422 0.01062 -0.00003 0.01060 2.05652 R9 2.69476 -0.02399 -0.05328 0.00056 -0.05273 2.64203 R10 2.06029 -0.00249 -0.00532 0.00002 -0.00530 2.05499 R11 2.68114 -0.02116 -0.04036 0.00433 -0.03601 2.64513 R12 2.05521 -0.00036 -0.00054 -0.00038 -0.00092 2.05429 R13 2.71773 -0.03646 -0.07895 0.00303 -0.07587 2.64186 R14 2.05656 -0.00114 -0.00136 0.00003 -0.00133 2.05523 R15 2.07504 -0.00627 -0.01756 -0.00228 -0.01984 2.05520 R16 2.84110 0.00894 -0.00158 -0.00147 -0.00305 2.83805 R17 2.06379 0.01012 0.01926 -0.00042 0.01884 2.08263 R18 2.50804 0.10458 0.17923 -0.00610 0.17313 2.68117 R19 2.72217 -0.03193 -0.07680 0.00459 -0.07220 2.64997 R20 2.63342 0.00049 0.01371 0.00059 0.01431 2.64773 R21 2.67158 -0.01947 -0.03275 0.00220 -0.03055 2.64103 R22 2.05310 0.00066 0.00423 -0.00054 0.00369 2.05680 R23 2.71355 -0.03121 -0.07278 0.00306 -0.06973 2.64382 R24 2.05538 -0.00013 -0.00015 -0.00054 -0.00069 2.05469 R25 2.69893 -0.02976 -0.05652 0.00307 -0.05345 2.64548 R26 2.05858 -0.00164 -0.00338 -0.00043 -0.00381 2.05476 R27 2.70341 -0.02803 -0.06500 0.00264 -0.06235 2.64106 R28 2.05245 0.00045 0.00302 -0.00031 0.00271 2.05516 R29 2.07709 -0.00880 -0.02338 -0.00024 -0.02363 2.05346 R30 1.75912 0.05662 0.08441 -0.00438 0.08002 1.83914 R31 1.81927 0.00787 0.01708 0.00645 0.02354 1.84281 A1 1.98041 0.00049 -0.03462 -0.00224 -0.03859 1.94182 A2 1.89665 0.01616 0.06524 0.00189 0.06269 1.95935 A3 1.97785 -0.00865 -0.05396 -0.01025 -0.06541 1.91244 A4 2.00057 -0.02659 -0.16478 -0.03663 -0.20119 1.79938 A5 1.81594 0.00656 0.05716 0.00718 0.06657 1.88251 A6 1.78351 0.01158 0.13589 0.04385 0.18124 1.96475 A7 2.18583 -0.01205 -0.07446 -0.01361 -0.08802 2.09781 A8 2.04389 0.00326 0.04600 0.01529 0.06130 2.10519 A9 2.05311 0.00880 0.02874 -0.00204 0.02676 2.07987 A10 2.11717 -0.00547 -0.01650 0.00366 -0.01287 2.10431 A11 2.06950 0.00387 0.01441 0.00139 0.01581 2.08531 A12 2.09616 0.00161 0.00213 -0.00500 -0.00286 2.09330 A13 2.09456 0.00073 0.00212 -0.00268 -0.00061 2.09395 A14 2.09926 -0.00180 -0.00664 -0.00071 -0.00736 2.09190 A15 2.08935 0.00107 0.00448 0.00335 0.00782 2.09718 A16 2.09189 0.00091 -0.00038 -0.00202 -0.00238 2.08950 A17 2.10257 -0.00146 -0.00796 0.00255 -0.00546 2.09711 A18 2.08869 0.00055 0.00835 -0.00044 0.00787 2.09656 A19 2.08461 0.00091 0.01098 0.00396 0.01502 2.09963 A20 2.09229 0.00139 0.00327 -0.00181 0.00139 2.09368 A21 2.10628 -0.00230 -0.01426 -0.00218 -0.01651 2.08977 A22 2.12497 -0.00587 -0.02500 -0.00089 -0.02612 2.09885 A23 2.05047 0.00669 0.03832 -0.00175 0.03619 2.08665 A24 2.10764 -0.00081 -0.01333 0.00326 -0.01040 2.09724 A25 1.83328 0.00746 0.09129 0.01718 0.10850 1.94178 A26 1.94508 -0.00409 -0.06836 -0.03161 -0.09947 1.84560 A27 1.96063 -0.01278 -0.05582 0.00997 -0.04679 1.91384 A28 1.95556 -0.00799 -0.03481 -0.00780 -0.04162 1.91394 A29 1.89049 0.00872 0.01629 0.00045 0.01599 1.90648 A30 1.87924 0.00841 0.05085 0.01222 0.06270 1.94194 A31 2.11880 -0.00277 -0.01456 -0.00386 -0.01846 2.10034 A32 2.05200 0.01016 0.03853 0.00480 0.04333 2.09533 A33 2.10969 -0.00737 -0.02422 0.00027 -0.02399 2.08570 A34 2.07581 0.00427 0.02493 0.00020 0.02511 2.10092 A35 2.10919 -0.00392 -0.02208 0.00079 -0.02130 2.08789 A36 2.09819 -0.00036 -0.00285 -0.00099 -0.00384 2.09435 A37 2.10227 0.00054 -0.00745 0.00006 -0.00742 2.09485 A38 2.08584 0.00091 0.00703 -0.00270 0.00432 2.09016 A39 2.09508 -0.00145 0.00040 0.00263 0.00303 2.09811 A40 2.09205 0.00115 -0.00173 -0.00135 -0.00309 2.08896 A41 2.09614 -0.00099 -0.00018 0.00164 0.00146 2.09761 A42 2.09494 -0.00016 0.00194 -0.00028 0.00167 2.09660 A43 2.07939 0.00340 0.01921 0.00184 0.02104 2.10043 A44 2.09940 -0.00137 -0.00585 0.00028 -0.00558 2.09382 A45 2.10439 -0.00203 -0.01336 -0.00211 -0.01547 2.08892 A46 2.10708 -0.00199 -0.01073 -0.00097 -0.01169 2.09539 A47 2.05215 0.00488 0.02597 0.00091 0.02688 2.07903 A48 2.12322 -0.00288 -0.01543 0.00016 -0.01528 2.10794 A49 1.65751 0.06130 0.17713 -0.00263 0.17450 1.83201 A50 1.88524 -0.00172 -0.00242 -0.00818 -0.01060 1.87464 D1 1.83578 0.00779 0.09751 -0.17859 -0.08021 1.75557 D2 -1.27632 0.00720 0.08088 -0.16391 -0.08250 -1.35881 D3 -2.19996 -0.01411 -0.09344 -0.22792 -0.32122 -2.52119 D4 0.97113 -0.01470 -0.11007 -0.21325 -0.32351 0.64762 D5 -0.23033 0.00513 0.08518 -0.17892 -0.09424 -0.32457 D6 2.94076 0.00454 0.06855 -0.16424 -0.09653 2.84423 D7 -1.17083 0.00755 0.00107 0.05578 0.05864 -1.11219 D8 0.95044 0.00028 -0.02608 0.03951 0.01425 0.96469 D9 3.06107 -0.00080 -0.04215 0.03973 -0.00103 3.06004 D10 2.91926 0.00747 0.06244 0.08672 0.14823 3.06748 D11 -1.24266 0.00020 0.03528 0.07045 0.10384 -1.13882 D12 0.86797 -0.00087 0.01922 0.07067 0.08856 0.95653 D13 0.98655 0.00164 -0.04803 0.04670 -0.00082 0.98573 D14 3.10782 -0.00564 -0.07519 0.03043 -0.04521 3.06261 D15 -1.06473 -0.00671 -0.09126 0.03065 -0.06049 -1.12522 D16 0.47881 0.00298 0.00866 0.39461 0.40442 0.88323 D17 2.71492 -0.00363 -0.10683 0.36427 0.25979 2.97471 D18 -1.61617 -0.00027 -0.04787 0.38291 0.33154 -1.28463 D19 -3.10411 -0.00085 -0.01339 0.02833 0.01438 -3.08973 D20 0.00906 -0.00050 -0.01164 0.03006 0.01808 0.02714 D21 0.00784 -0.00034 0.00344 0.01385 0.01721 0.02505 D22 3.12102 0.00001 0.00518 0.01558 0.02091 -3.14126 D23 3.11155 0.00038 0.01052 -0.02956 -0.01943 3.09212 D24 -0.01507 -0.00011 0.01214 -0.07726 -0.06611 -0.08118 D25 -0.00285 0.00019 -0.00408 -0.01580 -0.01969 -0.02254 D26 -3.12947 -0.00030 -0.00245 -0.06350 -0.06637 3.08734 D27 -0.01172 0.00035 -0.00240 -0.00277 -0.00506 -0.01678 D28 3.13607 0.00025 0.00321 0.00469 0.00798 -3.13914 D29 -3.12446 -0.00003 -0.00435 -0.00464 -0.00908 -3.13354 D30 0.02333 -0.00013 0.00126 0.00282 0.00396 0.02729 D31 0.01037 -0.00016 0.00209 -0.00686 -0.00461 0.00576 D32 -3.14046 -0.00007 0.00407 0.00452 0.00851 -3.13195 D33 -3.13739 -0.00007 -0.00356 -0.01429 -0.01775 3.12805 D34 -0.00503 0.00002 -0.00158 -0.00291 -0.00462 -0.00965 D35 -0.00543 0.00004 -0.00268 0.00495 0.00209 -0.00335 D36 3.13861 0.00008 -0.00004 0.01562 0.01525 -3.12932 D37 -3.13786 -0.00004 -0.00458 -0.00636 -0.01096 3.13436 D38 0.00619 0.00000 -0.00194 0.00431 0.00220 0.00838 D39 0.00174 -0.00007 0.00366 0.00668 0.01014 0.01188 D40 3.12787 0.00050 0.00247 0.05588 0.05750 -3.09781 D41 3.14086 -0.00010 0.00105 -0.00408 -0.00297 3.13789 D42 -0.01619 0.00046 -0.00014 0.04512 0.04440 0.02820 D43 1.64363 0.00018 -0.01440 -0.03837 -0.05286 1.59076 D44 -1.41968 0.00018 -0.00980 -0.05592 -0.06604 -1.48572 D45 -0.47078 0.00487 0.03259 -0.00653 0.02602 -0.44476 D46 2.74910 0.00487 0.03720 -0.02408 0.01284 2.76195 D47 -2.54116 -0.00632 -0.01926 -0.01723 -0.03601 -2.57716 D48 0.67872 -0.00632 -0.01465 -0.03478 -0.04919 0.62954 D49 -0.85524 0.00456 0.03696 -0.00711 0.03002 -0.82522 D50 -2.87220 -0.00269 -0.05155 -0.03394 -0.08516 -2.95736 D51 1.29283 -0.00301 -0.05005 -0.03195 -0.08250 1.21034 D52 -3.05547 -0.00098 -0.00111 -0.02834 -0.02913 -3.08461 D53 0.08444 -0.00078 0.00226 -0.02203 -0.01947 0.06497 D54 0.00525 -0.00020 -0.00290 -0.01002 -0.01302 -0.00777 D55 -3.13801 0.00001 0.00047 -0.00371 -0.00336 -3.14137 D56 3.06246 0.00038 -0.00024 0.02940 0.02930 3.09176 D57 -0.11979 0.00042 -0.00553 0.03211 0.02670 -0.09308 D58 -0.00127 0.00017 0.00391 0.01214 0.01600 0.01473 D59 3.09967 0.00020 -0.00139 0.01485 0.01341 3.11307 D60 0.00067 0.00007 0.00037 0.00166 0.00218 0.00285 D61 -3.14024 0.00012 0.00665 0.00720 0.01395 -3.12630 D62 -3.13926 -0.00013 -0.00300 -0.00462 -0.00750 3.13643 D63 0.00302 -0.00008 0.00328 0.00093 0.00426 0.00728 D64 -0.01049 0.00002 0.00109 0.00450 0.00565 -0.00484 D65 -3.14123 0.00002 -0.00272 0.00285 0.00012 -3.14110 D66 3.13042 -0.00003 -0.00520 -0.00107 -0.00617 3.12425 D67 -0.00032 -0.00003 -0.00901 -0.00273 -0.01169 -0.01201 D68 0.01434 -0.00002 0.00007 -0.00253 -0.00248 0.01186 D69 -3.12432 -0.00015 -0.00184 -0.00875 -0.01064 -3.13496 D70 -3.13810 -0.00003 0.00387 -0.00086 0.00305 -3.13506 D71 0.00642 -0.00016 0.00196 -0.00708 -0.00511 0.00131 D72 -0.00857 -0.00005 -0.00248 -0.00577 -0.00830 -0.01687 D73 -3.10783 -0.00027 0.00192 -0.00862 -0.00666 -3.11449 D74 3.13009 0.00008 -0.00056 0.00047 -0.00015 3.12994 D75 0.03082 -0.00014 0.00384 -0.00238 0.00149 0.03232 Item Value Threshold Converged? Maximum Force 0.104581 0.000450 NO RMS Force 0.014358 0.000300 NO Maximum Displacement 0.684946 0.001800 NO RMS Displacement 0.160113 0.001200 NO Predicted change in Energy=-2.328326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387911 0.000850 -0.217379 2 6 0 0.001581 -0.044770 1.242669 3 6 0 1.264409 0.410959 1.650797 4 6 0 1.656496 0.315322 2.989961 5 6 0 0.779315 -0.219693 3.938114 6 6 0 -0.486742 -0.663969 3.539371 7 6 0 -0.877442 -0.570997 2.200287 8 1 0 -1.876266 -0.879000 1.899819 9 1 0 -1.176502 -1.070259 4.275573 10 1 0 1.077627 -0.287143 4.981288 11 1 0 2.636968 0.674231 3.293954 12 1 0 1.950456 0.820564 0.911960 13 6 0 -0.240617 -1.381165 -0.877481 14 6 0 1.191495 -1.833435 -0.880119 15 6 0 1.694792 -2.598135 0.182132 16 6 0 3.043843 -2.961794 0.214042 17 6 0 3.901715 -2.560165 -0.815562 18 6 0 3.400725 -1.798765 -1.878141 19 6 0 2.053720 -1.427292 -1.907128 20 1 0 1.651820 -0.857775 -2.740749 21 1 0 4.062227 -1.489367 -2.684019 22 1 0 4.951648 -2.842037 -0.793558 23 1 0 3.420357 -3.566938 1.035167 24 1 0 1.026774 -2.914909 0.980907 25 1 0 -0.845998 -2.070383 -0.266680 26 8 0 -0.715493 -1.325054 -2.213286 27 1 0 -1.573449 -0.869182 -2.156094 28 8 0 -1.774802 0.300781 -0.399201 29 1 0 -1.973276 1.095445 0.130025 30 1 0 0.269900 0.702588 -0.752828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511795 0.000000 3 C 2.527535 1.403208 0.000000 4 C 3.816480 2.433400 1.398656 0.000000 5 C 4.321942 2.810853 2.421747 1.398100 0.000000 6 C 3.816402 2.428314 2.790827 2.419573 1.399742 7 C 2.532145 1.402366 2.419443 2.798212 2.426583 8 H 2.733471 2.157335 3.404387 3.885257 3.411956 9 H 4.685698 3.411454 3.878338 3.405659 2.159296 10 H 5.408962 3.897934 3.407991 2.159499 1.087083 11 H 4.683246 3.416138 2.157126 1.087453 2.159842 12 H 2.723105 2.157843 1.088263 2.158650 3.407538 13 C 1.538634 2.517866 3.445143 4.629710 5.057592 14 C 2.509651 3.020173 3.383513 4.450943 5.097982 15 C 3.354398 3.242126 3.375923 4.046431 4.538996 16 C 4.554154 4.338486 4.075060 4.513308 5.149361 17 C 5.031650 5.076866 4.676098 5.271759 6.150173 18 C 4.511153 4.936612 4.679758 5.586601 6.572220 19 C 3.294906 4.005479 4.081790 5.213058 6.103217 20 H 3.356358 4.387697 4.587532 5.849548 6.765769 21 H 5.301772 5.830487 5.498150 6.421720 7.499482 22 H 6.076584 6.039378 5.491137 5.928065 6.831821 23 H 5.366646 4.912917 4.566265 4.690881 5.158125 24 H 3.455267 3.058960 3.400974 3.855806 4.008802 25 H 2.121857 2.664514 3.779894 4.749713 4.873088 26 O 2.418466 3.754590 4.675992 5.949029 6.426196 27 H 2.433325 3.835618 4.917786 6.190111 6.564808 28 O 1.430554 2.443498 3.667620 4.822908 5.060308 29 H 1.957603 2.537346 3.641960 4.686477 4.879333 30 H 1.100844 2.147685 2.617539 4.010124 4.807811 6 7 8 9 10 6 C 0.000000 7 C 1.398012 0.000000 8 H 2.159895 1.087564 0.000000 9 H 1.087582 2.155345 2.484041 0.000000 10 H 2.160642 3.411280 4.309435 2.488453 0.000000 11 H 3.407136 3.885586 4.972466 4.306898 2.490558 12 H 3.879055 3.404885 4.302114 4.966586 4.306771 13 C 4.481466 3.245701 3.262041 5.246572 6.104083 14 C 4.869910 3.919585 4.248548 5.724597 6.063008 15 C 4.446476 3.846899 4.319529 5.228288 5.362226 16 C 5.366828 5.003754 5.602441 6.155099 5.809165 17 C 6.466804 5.991033 6.601869 7.343553 6.837073 18 C 6.763845 6.036862 6.554813 7.703890 7.398212 19 C 6.058132 5.118184 5.498933 6.984812 7.050033 20 H 6.637087 5.558170 5.829469 7.567915 7.764353 21 H 7.752741 7.007152 7.526607 8.721001 8.313249 22 H 7.286587 6.935346 7.597908 8.147976 7.408398 23 H 5.473910 5.366959 6.002237 6.153434 5.640683 24 H 3.728699 3.256816 3.662917 4.371725 4.786521 25 H 4.073462 2.887053 2.678537 4.662783 5.866979 26 O 5.795034 4.480453 4.296974 6.510203 7.486951 27 H 5.801842 4.421696 4.067213 6.447041 7.636045 28 O 4.254667 2.884890 2.586053 4.908282 6.118143 29 H 4.114482 2.874694 2.653303 4.744544 5.895279 30 H 4.567599 3.414572 3.760849 5.524481 5.874698 11 12 13 14 15 11 H 0.000000 12 H 2.483265 0.000000 13 C 5.468640 3.584762 0.000000 14 C 5.079435 3.291091 1.501832 0.000000 15 C 4.612972 3.505071 2.519843 1.402302 0.000000 16 C 4.782477 3.998602 3.804930 2.429316 1.397570 17 C 5.380430 4.268615 4.307295 2.806705 2.422260 18 C 5.783563 4.092534 3.799353 2.424448 2.791760 19 C 5.639843 3.607046 2.515211 1.401118 2.421717 20 H 6.303586 4.030917 2.706847 2.150757 3.402049 21 H 6.515265 4.767224 4.667949 3.407864 3.879296 22 H 5.867678 5.032951 5.394517 3.894037 3.408602 23 H 4.868607 4.628819 4.673175 3.411917 2.154953 24 H 4.563424 3.848598 2.722546 2.158735 1.088410 25 H 5.687009 4.191292 1.102082 2.140988 2.633547 26 O 6.750247 4.634451 1.418813 2.381678 3.628807 27 H 7.057815 4.968512 1.916616 3.194184 4.374698 28 O 5.765637 3.983324 2.326245 3.685794 4.558481 29 H 5.607336 4.010319 3.186027 4.428826 5.205764 30 H 4.688311 2.368482 2.148998 2.701287 3.714733 16 17 18 19 20 16 C 0.000000 17 C 1.399048 0.000000 18 C 2.420172 1.399926 0.000000 19 C 2.799000 2.426932 1.397589 0.000000 20 H 3.885282 3.415626 2.165231 1.086646 0.000000 21 H 3.406451 2.159514 1.087544 2.154416 2.492426 22 H 2.160861 1.087335 2.161041 3.411675 4.314825 23 H 1.087294 2.161133 3.407959 3.886243 4.972407 24 H 2.158436 3.408582 3.880151 3.407106 4.298047 25 H 4.019523 4.804366 4.550301 3.393081 3.718942 26 O 4.764813 4.979733 4.156919 2.787962 2.469968 27 H 5.596066 5.885054 5.067918 3.678292 3.277852 28 O 5.851479 6.370338 5.777667 4.462921 4.308925 29 H 6.452885 6.983776 6.425657 5.170192 5.019734 30 H 4.696519 4.882578 4.162350 3.008457 2.880324 21 22 23 24 25 21 H 0.000000 22 H 2.488901 0.000000 23 H 4.308206 2.492904 0.000000 24 H 4.967678 4.307978 2.481396 0.000000 25 H 5.501979 5.872457 4.704920 2.403533 0.000000 26 O 4.803665 6.036005 5.716970 3.970642 2.088497 27 H 5.694223 6.951658 6.511539 4.559269 2.354135 28 O 6.518890 7.434915 6.633728 4.482654 2.550031 29 H 7.143345 8.019435 7.186680 5.080082 3.383873 30 H 4.787056 5.872375 5.599211 4.082276 3.028355 26 27 28 29 30 26 O 0.000000 27 H 0.973231 0.000000 28 O 2.656385 2.120384 0.000000 29 H 3.596100 3.040717 0.975173 0.000000 30 H 2.686126 2.799563 2.113601 2.442459 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520045 1.513480 0.548112 2 6 0 -1.449792 0.334732 0.370210 3 6 0 -1.315815 -0.799202 1.185831 4 6 0 -2.130863 -1.918393 0.987469 5 6 0 -3.102663 -1.905476 -0.017579 6 6 0 -3.249923 -0.772274 -0.825939 7 6 0 -2.433236 0.345249 -0.629467 8 1 0 -2.576588 1.239490 -1.231613 9 1 0 -4.012250 -0.753646 -1.601403 10 1 0 -3.743769 -2.770326 -0.168463 11 1 0 -2.018713 -2.790122 1.627830 12 1 0 -0.554531 -0.812704 1.963378 13 6 0 0.593824 1.510582 -0.513342 14 6 0 1.477659 0.304638 -0.371794 15 6 0 1.188326 -0.872351 -1.077084 16 6 0 1.970327 -2.016128 -0.894187 17 6 0 3.046870 -1.992677 -0.000967 18 6 0 3.338857 -0.817960 0.702293 19 6 0 2.552617 0.324071 0.526661 20 1 0 2.787873 1.246944 1.049880 21 1 0 4.178422 -0.792846 1.393127 22 1 0 3.657253 -2.880939 0.142974 23 1 0 1.745790 -2.919016 -1.456847 24 1 0 0.353882 -0.889665 -1.775681 25 1 0 0.078803 1.480587 -1.487220 26 8 0 1.380240 2.684297 -0.383062 27 1 0 0.737019 3.411192 -0.311861 28 8 0 -1.179509 2.762768 0.322564 29 1 0 -1.993256 2.764328 0.859943 30 1 0 -0.042638 1.460458 1.538632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7341769 0.4644393 0.3258647 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1060.0195973196 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.004684 -0.009539 -0.007520 Ang= -1.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 0.006280 -0.004027 -0.028231 Ang= 3.35 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.016527001 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. GetIJB would need an additional 55824189 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049491894D+00 E2= -0.2896359343D+00 alpha-beta T2 = 0.5395182779D+00 E2= -0.1565718088D+01 beta-beta T2 = 0.1049491894D+00 E2= -0.2896359343D+00 ANorm= 0.1322655154D+01 E2 = -0.2144989957D+01 EUMP2 = -0.69016151695718D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.04D-04 Max=1.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=5.09D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.87D-05 Max=3.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.04D-05 Max=8.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-05 Max=4.79D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.20D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-06 Max=5.12D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.11D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-07 Max=4.49D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.62D-08 Max=8.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.33D-09 Max=8.05D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-09 Max=4.63D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.99D-10 Max=1.33D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.12D-10 Max=8.22D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.66D-11 Max=1.80D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.58D-11 Max=7.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003562221 -0.008583342 0.006781561 2 6 0.001655616 0.003656644 -0.000973247 3 6 -0.000383598 -0.002587243 0.001595344 4 6 -0.002446799 0.000255725 -0.002187572 5 6 -0.001355894 -0.000704524 -0.001951937 6 6 0.001318287 0.001563497 -0.000745811 7 6 0.000495968 0.000813449 0.000843465 8 1 0.000418072 -0.001285362 -0.000753357 9 1 -0.000038580 -0.000057392 0.000012500 10 1 0.000055076 -0.000217813 0.000154589 11 1 0.000059624 -0.000177558 -0.000112638 12 1 0.000195721 0.000129933 -0.000303953 13 6 0.002575780 0.000126656 0.003310679 14 6 0.002185650 0.000072928 0.001134713 15 6 0.001209957 0.000352068 -0.001839771 16 6 -0.001000605 0.000880778 -0.002175496 17 6 -0.002316305 0.001306352 -0.000182873 18 6 -0.000528124 -0.000452060 0.001939277 19 6 0.000821833 -0.001601148 0.000706042 20 1 0.000095140 0.000043444 0.000168696 21 1 0.000178738 -0.000057224 -0.000103626 22 1 0.000019610 -0.000324253 -0.000137597 23 1 0.000307925 0.000247341 0.000316691 24 1 -0.000073796 -0.000031091 0.000109470 25 1 -0.001090131 -0.001663384 -0.001216210 26 8 0.001763740 -0.001148135 -0.001337613 27 1 -0.002553739 0.001938861 -0.000150414 28 8 -0.001533468 0.005421822 0.000921022 29 1 -0.000248201 -0.000206181 -0.001799766 30 1 -0.003349719 0.002287212 -0.002022171 ------------------------------------------------------------------- Cartesian Forces: Max 0.008583342 RMS 0.001867795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004319988 RMS 0.001065367 Search for a local minimum. Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 DE= -1.28D-03 DEPred=-2.33D-03 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 4.5867D+00 2.5490D+00 Trust test= 5.50D-01 RLast= 8.50D-01 DXMaxT set to 2.73D+00 ITU= 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00362 0.00595 0.00850 0.01623 Eigenvalues --- 0.01839 0.02019 0.02678 0.02774 0.02817 Eigenvalues --- 0.02839 0.02844 0.02851 0.02852 0.02857 Eigenvalues --- 0.02861 0.02864 0.02865 0.02867 0.02868 Eigenvalues --- 0.02870 0.02882 0.03166 0.05282 0.05752 Eigenvalues --- 0.06369 0.07456 0.07902 0.09206 0.14882 Eigenvalues --- 0.15897 0.15953 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16072 0.16288 Eigenvalues --- 0.16458 0.19486 0.20366 0.21733 0.21971 Eigenvalues --- 0.22002 0.22030 0.22625 0.22969 0.23667 Eigenvalues --- 0.23966 0.24893 0.25910 0.30851 0.31824 Eigenvalues --- 0.31963 0.32146 0.32745 0.33208 0.33246 Eigenvalues --- 0.33253 0.33270 0.33288 0.33310 0.33355 Eigenvalues --- 0.33459 0.33630 0.34397 0.46513 0.50288 Eigenvalues --- 0.50472 0.50548 0.50726 0.51571 0.53503 Eigenvalues --- 0.55678 0.56236 0.56502 0.56700 0.56811 Eigenvalues --- 0.56949 0.57243 0.58915 0.66631 RFO step: Lambda=-7.46379463D-04 EMin= 7.36109262D-05 Quartic linear search produced a step of -0.06283. Iteration 1 RMS(Cart)= 0.02698629 RMS(Int)= 0.00071160 Iteration 2 RMS(Cart)= 0.00072671 RMS(Int)= 0.00001348 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 -0.00432 -0.00140 -0.00508 -0.00648 2.85040 R2 2.90760 0.00020 -0.00025 0.00253 0.00228 2.90988 R3 2.70336 0.00293 0.00092 0.00185 0.00276 2.70612 R4 2.08029 0.00044 0.00003 0.00116 0.00119 2.08148 R5 2.65168 -0.00290 -0.00056 -0.00112 -0.00169 2.64999 R6 2.65009 -0.00144 0.00010 -0.00158 -0.00148 2.64861 R7 2.64308 -0.00321 -0.00048 -0.00231 -0.00279 2.64029 R8 2.05652 0.00038 0.00003 0.00097 0.00100 2.05752 R9 2.64203 -0.00083 -0.00019 0.00078 0.00059 2.64261 R10 2.05499 -0.00004 -0.00002 0.00022 0.00021 2.05519 R11 2.64513 -0.00247 -0.00039 -0.00169 -0.00208 2.64305 R12 2.05429 0.00018 0.00002 0.00063 0.00065 2.05494 R13 2.64186 -0.00213 -0.00042 0.00035 -0.00007 2.64179 R14 2.05523 0.00005 -0.00001 0.00035 0.00034 2.05557 R15 2.05520 0.00019 0.00009 0.00039 0.00048 2.05568 R16 2.83805 0.00073 0.00009 0.00153 0.00162 2.83967 R17 2.08263 0.00097 0.00008 0.00197 0.00205 2.08468 R18 2.68117 0.00170 0.00091 -0.00380 -0.00289 2.67828 R19 2.64997 -0.00224 -0.00051 0.00021 -0.00030 2.64967 R20 2.64773 -0.00109 0.00000 -0.00268 -0.00268 2.64505 R21 2.64103 -0.00193 -0.00023 -0.00174 -0.00197 2.63905 R22 2.05680 0.00013 0.00005 0.00031 0.00035 2.05715 R23 2.64382 -0.00205 -0.00040 0.00019 -0.00021 2.64360 R24 2.05469 0.00021 0.00003 0.00059 0.00063 2.05532 R25 2.64548 -0.00271 -0.00036 -0.00176 -0.00211 2.64336 R26 2.05476 0.00010 0.00002 0.00045 0.00046 2.05523 R27 2.64106 -0.00172 -0.00036 0.00033 -0.00003 2.64103 R28 2.05516 0.00017 0.00003 0.00048 0.00051 2.05567 R29 2.05346 -0.00014 -0.00005 0.00065 0.00059 2.05406 R30 1.83914 0.00315 0.00052 -0.00046 0.00006 1.83920 R31 1.84281 -0.00109 -0.00036 -0.00178 -0.00214 1.84067 A1 1.94182 -0.00049 0.00015 0.00297 0.00311 1.94492 A2 1.95935 -0.00033 0.00035 -0.00286 -0.00258 1.95677 A3 1.91244 0.00134 0.00056 0.00441 0.00494 1.91737 A4 1.79938 0.00331 0.00181 0.01355 0.01536 1.81474 A5 1.88251 -0.00065 -0.00042 -0.00235 -0.00274 1.87976 A6 1.96475 -0.00317 -0.00245 -0.01532 -0.01777 1.94698 A7 2.09781 0.00102 0.00063 0.00372 0.00435 2.10216 A8 2.10519 -0.00214 -0.00083 -0.00710 -0.00794 2.09725 A9 2.07987 0.00110 0.00021 0.00311 0.00330 2.08317 A10 2.10431 -0.00087 -0.00028 -0.00269 -0.00297 2.10134 A11 2.08531 0.00037 -0.00005 0.00164 0.00159 2.08690 A12 2.09330 0.00050 0.00032 0.00114 0.00146 2.09476 A13 2.09395 0.00042 0.00018 0.00104 0.00121 2.09516 A14 2.09190 -0.00028 0.00003 -0.00108 -0.00106 2.09085 A15 2.09718 -0.00013 -0.00020 0.00012 -0.00008 2.09709 A16 2.08950 0.00026 0.00012 0.00091 0.00103 2.09054 A17 2.09711 -0.00005 -0.00018 0.00005 -0.00013 2.09699 A18 2.09656 -0.00020 0.00005 -0.00095 -0.00090 2.09566 A19 2.09963 -0.00058 -0.00022 -0.00140 -0.00163 2.09801 A20 2.09368 0.00032 0.00013 0.00094 0.00105 2.09473 A21 2.08977 0.00026 0.00010 0.00057 0.00066 2.09042 A22 2.09885 -0.00032 0.00000 -0.00079 -0.00079 2.09807 A23 2.08665 -0.00031 0.00025 -0.00330 -0.00305 2.08361 A24 2.09724 0.00064 -0.00022 0.00427 0.00405 2.10130 A25 1.94178 -0.00086 -0.00081 -0.00424 -0.00508 1.93670 A26 1.84560 0.00165 0.00175 0.00805 0.00980 1.85541 A27 1.91384 -0.00103 -0.00073 -0.00407 -0.00483 1.90902 A28 1.91394 0.00015 0.00033 0.00470 0.00503 1.91897 A29 1.90648 0.00068 0.00007 -0.00242 -0.00238 1.90410 A30 1.94194 -0.00060 -0.00060 -0.00180 -0.00239 1.93955 A31 2.10034 0.00051 0.00020 0.00150 0.00171 2.10204 A32 2.09533 -0.00021 -0.00019 -0.00132 -0.00150 2.09383 A33 2.08570 -0.00029 -0.00009 0.00004 -0.00004 2.08566 A34 2.10092 -0.00017 0.00006 -0.00121 -0.00115 2.09977 A35 2.08789 0.00009 -0.00011 0.00087 0.00076 2.08865 A36 2.09435 0.00008 0.00005 0.00035 0.00041 2.09476 A37 2.09485 0.00032 -0.00002 0.00105 0.00102 2.09587 A38 2.09016 0.00000 0.00019 0.00000 0.00019 2.09035 A39 2.09811 -0.00032 -0.00016 -0.00101 -0.00118 2.09693 A40 2.08896 0.00020 0.00008 0.00015 0.00023 2.08919 A41 2.09761 -0.00013 -0.00010 -0.00010 -0.00020 2.09741 A42 2.09660 -0.00006 0.00002 -0.00007 -0.00005 2.09656 A43 2.10043 -0.00029 -0.00006 -0.00154 -0.00160 2.09884 A44 2.09382 0.00002 -0.00003 0.00030 0.00026 2.09408 A45 2.08892 0.00026 0.00009 0.00125 0.00134 2.09026 A46 2.09539 0.00024 0.00003 0.00155 0.00158 2.09697 A47 2.07903 -0.00010 0.00002 -0.00001 0.00001 2.07904 A48 2.10794 -0.00013 -0.00005 -0.00135 -0.00141 2.10653 A49 1.83201 0.00049 0.00068 0.00568 0.00637 1.83838 A50 1.87464 0.00146 0.00051 0.00551 0.00602 1.88066 D1 1.75557 -0.00170 0.01145 -0.04357 -0.03209 1.72348 D2 -1.35881 -0.00121 0.01050 -0.03224 -0.02173 -1.38054 D3 -2.52119 0.00192 0.01404 -0.02659 -0.01254 -2.53373 D4 0.64762 0.00240 0.01309 -0.01525 -0.00217 0.64544 D5 -0.32457 -0.00145 0.01152 -0.04535 -0.03383 -0.35840 D6 2.84423 -0.00096 0.01057 -0.03402 -0.02347 2.82077 D7 -1.11219 -0.00007 -0.00361 -0.00071 -0.00430 -1.11649 D8 0.96469 0.00064 -0.00261 0.00748 0.00490 0.96959 D9 3.06004 0.00032 -0.00271 0.00780 0.00511 3.06515 D10 3.06748 -0.00139 -0.00521 -0.00679 -0.01201 3.05547 D11 -1.13882 -0.00068 -0.00420 0.00141 -0.00281 -1.14164 D12 0.95653 -0.00100 -0.00430 0.00173 -0.00260 0.95393 D13 0.98573 0.00087 -0.00311 0.00499 0.00188 0.98761 D14 3.06261 0.00158 -0.00210 0.01318 0.01108 3.07369 D15 -1.12522 0.00126 -0.00220 0.01350 0.01129 -1.11393 D16 0.88323 -0.00001 -0.02484 0.10977 0.08497 0.96820 D17 2.97471 0.00125 -0.02335 0.12008 0.09676 3.07146 D18 -1.28463 0.00093 -0.02398 0.11805 0.09400 -1.19063 D19 -3.08973 0.00013 -0.00178 0.00284 0.00110 -3.08863 D20 0.02714 0.00025 -0.00190 0.00723 0.00536 0.03251 D21 0.02505 -0.00040 -0.00085 -0.00849 -0.00936 0.01569 D22 -3.14126 -0.00028 -0.00097 -0.00410 -0.00509 3.13683 D23 3.09212 -0.00007 0.00191 -0.00273 -0.00078 3.09134 D24 -0.08118 0.00046 0.00495 0.00376 0.00872 -0.07246 D25 -0.02254 0.00041 0.00097 0.00848 0.00946 -0.01308 D26 3.08734 0.00094 0.00401 0.01497 0.01896 3.10630 D27 -0.01678 0.00024 0.00016 0.00573 0.00590 -0.01088 D28 -3.13914 -0.00002 -0.00029 0.00134 0.00105 -3.13809 D29 -3.13354 0.00012 0.00028 0.00132 0.00161 -3.13193 D30 0.02729 -0.00014 -0.00017 -0.00308 -0.00324 0.02405 D31 0.00576 -0.00008 0.00043 -0.00283 -0.00241 0.00335 D32 -3.13195 -0.00023 -0.00027 -0.00494 -0.00522 -3.13717 D33 3.12805 0.00018 0.00088 0.00157 0.00245 3.13050 D34 -0.00965 0.00003 0.00019 -0.00054 -0.00036 -0.01001 D35 -0.00335 0.00010 -0.00031 0.00288 0.00257 -0.00078 D36 -3.12932 -0.00027 -0.00096 -0.00511 -0.00607 -3.13539 D37 3.13436 0.00026 0.00039 0.00500 0.00538 3.13974 D38 0.00838 -0.00012 -0.00027 -0.00299 -0.00326 0.00513 D39 0.01188 -0.00028 -0.00040 -0.00579 -0.00617 0.00571 D40 -3.09781 -0.00079 -0.00345 -0.01218 -0.01564 -3.11344 D41 3.13789 0.00009 0.00026 0.00219 0.00245 3.14034 D42 0.02820 -0.00042 -0.00280 -0.00421 -0.00702 0.02118 D43 1.59076 0.00099 0.00237 0.00980 0.01217 1.60293 D44 -1.48572 0.00096 0.00351 0.00564 0.00914 -1.47658 D45 -0.44476 -0.00062 0.00051 -0.00044 0.00007 -0.44469 D46 2.76195 -0.00064 0.00164 -0.00460 -0.00296 2.75899 D47 -2.57716 -0.00040 0.00100 0.00036 0.00136 -2.57581 D48 0.62954 -0.00042 0.00213 -0.00380 -0.00167 0.62787 D49 -0.82522 -0.00044 0.00054 -0.00085 -0.00031 -0.82552 D50 -2.95736 0.00084 0.00196 0.00855 0.01050 -2.94686 D51 1.21034 0.00059 0.00189 0.00544 0.00733 1.21767 D52 -3.08461 0.00012 0.00176 -0.00197 -0.00022 -3.08483 D53 0.06497 -0.00001 0.00137 -0.00362 -0.00225 0.06272 D54 -0.00777 0.00014 0.00063 0.00212 0.00274 -0.00502 D55 -3.14137 0.00001 0.00024 0.00047 0.00071 -3.14066 D56 3.09176 -0.00015 -0.00186 0.00090 -0.00096 3.09080 D57 -0.09308 0.00005 -0.00204 0.00594 0.00389 -0.08919 D58 0.01473 -0.00021 -0.00075 -0.00328 -0.00403 0.01070 D59 3.11307 -0.00001 -0.00093 0.00176 0.00083 3.11390 D60 0.00285 -0.00001 -0.00011 -0.00013 -0.00025 0.00261 D61 -3.12630 -0.00022 -0.00044 -0.00337 -0.00381 -3.13011 D62 3.13643 0.00012 0.00027 0.00152 0.00179 3.13822 D63 0.00728 -0.00009 -0.00005 -0.00172 -0.00177 0.00551 D64 -0.00484 -0.00006 -0.00028 -0.00069 -0.00097 -0.00581 D65 -3.14110 0.00008 -0.00019 0.00200 0.00182 -3.13928 D66 3.12425 0.00016 0.00005 0.00258 0.00262 3.12687 D67 -0.01201 0.00030 0.00014 0.00526 0.00541 -0.00660 D68 0.01186 -0.00001 0.00016 -0.00052 -0.00035 0.01151 D69 -3.13496 0.00008 0.00055 0.00034 0.00088 -3.13407 D70 -3.13506 -0.00015 0.00006 -0.00321 -0.00314 -3.13820 D71 0.00131 -0.00006 0.00045 -0.00235 -0.00190 -0.00059 D72 -0.01687 0.00014 0.00036 0.00250 0.00286 -0.01401 D73 -3.11449 -0.00006 0.00054 -0.00265 -0.00211 -3.11660 D74 3.12994 0.00005 -0.00003 0.00165 0.00162 3.13156 D75 0.03232 -0.00015 0.00016 -0.00350 -0.00334 0.02897 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.117402 0.001800 NO RMS Displacement 0.026960 0.001200 NO Predicted change in Energy=-3.879720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392532 -0.014044 -0.209337 2 6 0 0.000435 -0.048156 1.246542 3 6 0 1.274775 0.377045 1.648723 4 6 0 1.660271 0.285999 2.988580 5 6 0 0.769343 -0.219318 3.940658 6 6 0 -0.506029 -0.636402 3.546118 7 6 0 -0.891298 -0.548448 2.205163 8 1 0 -1.891429 -0.847465 1.899097 9 1 0 -1.204220 -1.024696 4.284349 10 1 0 1.066135 -0.287097 4.984601 11 1 0 2.649770 0.621671 3.290253 12 1 0 1.971884 0.762119 0.906276 13 6 0 -0.243974 -1.399407 -0.864934 14 6 0 1.192892 -1.839210 -0.872797 15 6 0 1.706754 -2.606288 0.182448 16 6 0 3.058506 -2.956267 0.206221 17 6 0 3.908965 -2.539630 -0.823416 18 6 0 3.397617 -1.777579 -1.879098 19 6 0 2.046443 -1.421083 -1.900308 20 1 0 1.636501 -0.848849 -2.728547 21 1 0 4.053385 -1.457111 -2.685703 22 1 0 4.961460 -2.813179 -0.807448 23 1 0 3.445555 -3.560597 1.023479 24 1 0 1.045231 -2.933710 0.982588 25 1 0 -0.847362 -2.095576 -0.258100 26 8 0 -0.718513 -1.341598 -2.199162 27 1 0 -1.576755 -0.885534 -2.147503 28 8 0 -1.777050 0.305854 -0.386670 29 1 0 -1.947359 1.150317 0.067898 30 1 0 0.257961 0.686751 -0.756134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508367 0.000000 3 C 2.526905 1.402316 0.000000 4 C 3.811915 2.429282 1.397180 0.000000 5 C 4.314458 2.806915 2.421585 1.398410 0.000000 6 C 3.808365 2.427053 2.792569 2.419613 1.398640 7 C 2.522729 1.401582 2.420338 2.796525 2.424458 8 H 2.717863 2.154964 3.403963 3.884107 3.412073 9 H 4.676908 3.410732 3.880311 3.406207 2.159098 10 H 5.401783 3.894341 3.407741 2.159985 1.087427 11 H 4.680477 3.412389 2.155243 1.087562 2.160161 12 H 2.727175 2.158458 1.088793 2.158653 3.408342 13 C 1.539841 2.518719 3.432325 4.616959 5.051053 14 C 2.506987 3.020170 3.358059 4.432289 5.096351 15 C 3.358605 3.253899 3.352140 4.030119 4.549780 16 C 4.554013 4.346398 4.046416 4.495427 5.164995 17 C 5.025789 5.076295 4.642997 5.250915 6.159340 18 C 4.501488 4.929643 4.646977 5.565161 6.573094 19 C 3.284470 3.996716 4.052698 5.192733 6.098533 20 H 3.340703 4.372546 4.560061 5.828720 6.754743 21 H 5.289708 5.820147 5.465533 6.400227 7.498381 22 H 6.071089 6.039536 5.459117 5.908686 6.844448 23 H 5.369245 4.925023 4.539631 4.673881 5.180366 24 H 3.465876 3.080210 3.384897 3.843020 4.024203 25 H 2.131202 2.678551 3.775354 4.743527 4.874797 26 O 2.414139 3.750034 4.661883 5.934674 6.416433 27 H 2.432770 3.835136 4.912908 6.183055 6.558484 28 O 1.432017 2.439705 3.668996 4.817456 5.048335 29 H 1.962163 2.572828 3.671390 4.721485 4.924900 30 H 1.101473 2.148749 2.629290 4.018701 4.810647 6 7 8 9 10 6 C 0.000000 7 C 1.397973 0.000000 8 H 2.162535 1.087819 0.000000 9 H 1.087763 2.155863 2.488593 0.000000 10 H 2.159387 3.409564 4.310630 2.487753 0.000000 11 H 3.406946 3.884039 4.971535 4.307202 2.490898 12 H 3.881324 3.406245 4.301354 4.969076 4.307432 13 C 4.484220 3.250947 3.264754 5.251438 6.096777 14 C 4.884658 3.934940 4.263801 5.745062 6.060878 15 C 4.482313 3.882776 4.357438 5.272645 5.371193 16 C 5.407642 5.039277 5.640455 6.207489 5.824683 17 C 6.496713 6.014950 6.627222 7.384372 6.847529 18 C 6.780391 6.048698 6.566117 7.728636 7.400522 19 C 6.065838 5.123154 5.501941 6.998136 7.046198 20 H 6.633776 5.551711 5.819054 7.568443 7.754581 21 H 7.765140 7.013995 7.532123 8.741339 8.314214 22 H 7.320200 6.961293 7.625714 8.193941 7.423105 23 H 5.525364 5.410889 6.050719 6.219685 5.662856 24 H 3.775674 3.306707 3.717040 4.427865 4.798032 25 H 4.088737 2.909158 2.702102 4.680596 5.866684 26 O 5.792295 4.478506 4.291343 6.509397 7.476857 27 H 5.798778 4.419183 4.058995 6.444134 7.629542 28 O 4.239122 2.869144 2.562803 4.890493 6.106214 29 H 4.167470 2.927280 2.710637 4.802228 5.943171 30 H 4.565499 3.408195 3.744857 5.520280 5.878569 11 12 13 14 15 11 H 0.000000 12 H 2.482459 0.000000 13 C 5.451981 3.566428 0.000000 14 C 5.050685 3.246358 1.502688 0.000000 15 C 4.579023 3.455487 2.521688 1.402143 0.000000 16 C 4.741304 3.936651 3.804939 2.427470 1.396526 17 C 5.338695 4.200674 4.306824 2.805366 2.421970 18 C 5.747858 4.030024 3.799043 2.424305 2.792087 19 C 5.610595 3.556521 2.513658 1.399699 2.420325 20 H 6.278144 3.989942 2.704136 2.149747 3.401091 21 H 6.481012 4.707435 4.667528 3.408085 3.879894 22 H 5.825226 4.965599 5.394311 3.892941 3.408197 23 H 4.823164 4.568515 4.674342 3.410796 2.154407 24 H 4.532174 3.810993 2.725706 2.159210 1.088596 25 H 5.674872 4.179753 1.103166 2.146209 2.641669 26 O 6.733011 4.616017 1.417283 2.379145 3.626765 27 H 7.050133 4.963181 1.919728 3.194577 4.378482 28 O 5.763353 3.991791 2.342429 3.695697 4.576173 29 H 5.638850 4.026666 3.205120 4.436593 5.241922 30 H 4.700876 2.388895 2.148449 2.695958 3.718070 16 17 18 19 20 16 C 0.000000 17 C 1.398935 0.000000 18 C 2.419269 1.398808 0.000000 19 C 2.796163 2.424837 1.397574 0.000000 20 H 3.882805 3.413554 2.164632 1.086960 0.000000 21 H 3.405947 2.158892 1.087815 2.155449 2.492618 22 H 2.160841 1.087580 2.160210 3.410220 4.313301 23 H 1.087627 2.160589 3.406818 3.883757 4.970307 24 H 2.157899 3.408507 3.880671 3.406106 4.297530 25 H 4.026436 4.810344 4.555064 3.394980 3.718469 26 O 4.760136 4.974084 4.151512 2.782196 2.463564 27 H 5.595856 5.880678 5.060847 3.670897 3.265575 28 O 5.863067 6.373248 5.774532 4.460102 4.297681 29 H 6.476253 6.979017 6.397823 5.141633 4.965966 30 H 4.694759 4.872770 4.146253 2.991783 2.854620 21 22 23 24 25 21 H 0.000000 22 H 2.488244 0.000000 23 H 4.307219 2.491765 0.000000 24 H 4.968469 4.307621 2.481172 0.000000 25 H 5.506197 5.878703 4.713584 2.413231 0.000000 26 O 4.798029 6.030300 5.713916 3.971038 2.086337 27 H 5.684615 6.946929 6.514192 4.568075 2.359250 28 O 6.510574 7.437267 6.649329 4.509425 2.578316 29 H 7.098586 8.012947 7.224221 5.145050 3.442686 30 H 4.767035 5.863024 5.600692 4.092761 3.034983 26 27 28 29 30 26 O 0.000000 27 H 0.973264 0.000000 28 O 2.668281 2.135428 0.000000 29 H 3.585982 3.031507 0.974041 0.000000 30 H 2.673955 2.788220 2.103059 2.399450 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529040 1.505487 0.539488 2 6 0 -1.450895 0.323326 0.372606 3 6 0 -1.285504 -0.823744 1.162141 4 6 0 -2.099310 -1.941977 0.963681 5 6 0 -3.094896 -1.917974 -0.018043 6 6 0 -3.269824 -0.773069 -0.802127 7 6 0 -2.453877 0.345035 -0.606162 8 1 0 -2.604280 1.246391 -1.196318 9 1 0 -4.046827 -0.748032 -1.562960 10 1 0 -3.731957 -2.785847 -0.171169 11 1 0 -1.964726 -2.825226 1.583802 12 1 0 -0.504544 -0.846055 1.920479 13 6 0 0.580566 1.508963 -0.528161 14 6 0 1.474325 0.310253 -0.378624 15 6 0 1.202564 -0.870810 -1.083778 16 6 0 1.994963 -2.004581 -0.891550 17 6 0 3.064176 -1.968245 0.009828 18 6 0 3.339445 -0.789866 0.711477 19 6 0 2.542871 0.343208 0.524858 20 1 0 2.764159 1.269471 1.048835 21 1 0 4.174045 -0.754429 1.408276 22 1 0 3.683525 -2.849705 0.159048 23 1 0 1.782899 -2.912810 -1.451086 24 1 0 0.372740 -0.899280 -1.787783 25 1 0 0.070036 1.478204 -1.505601 26 8 0 1.357927 2.686495 -0.394668 27 1 0 0.714241 3.412504 -0.318361 28 8 0 -1.207077 2.750566 0.337709 29 1 0 -1.966177 2.777603 0.947456 30 1 0 -0.043310 1.464669 1.527235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7369786 0.4642802 0.3256690 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1060.3545335089 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000825 -0.000887 -0.003445 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017440066 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270825988 words. Actual scratch disk usage= 1255651332 words. GetIJB would need an additional 55824687 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048853617D+00 E2= -0.2895881826D+00 alpha-beta T2 = 0.5391925081D+00 E2= -0.1565430390D+01 beta-beta T2 = 0.1048853617D+00 E2= -0.2895881826D+00 ANorm= 0.1322483736D+01 E2 = -0.2144606755D+01 EUMP2 = -0.69016204682082D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.03D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.37D-04 Max=5.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.86D-05 Max=3.16D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.05D-05 Max=9.11D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.13D-05 Max=4.92D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.39D-06 Max=1.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.29D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.15D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-07 Max=3.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.56D-08 Max=8.59D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.66D-08 Max=2.47D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.19D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-09 Max=4.41D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.59D-10 Max=1.76D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.97D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.34D-11 Max=2.28D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.52D-11 Max=6.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003237371 -0.004737698 0.005012198 2 6 0.001359968 0.002485244 -0.000394347 3 6 -0.000548423 -0.001795413 0.000895378 4 6 -0.001667994 0.000236756 -0.000945491 5 6 -0.000480266 -0.000407637 -0.001253101 6 6 0.000683215 0.000828832 -0.001198677 7 6 0.000539209 0.000197201 0.001294496 8 1 0.000440248 -0.000568274 -0.000252548 9 1 0.000042735 0.000069351 -0.000021469 10 1 0.000038364 0.000020475 -0.000041781 11 1 0.000004163 -0.000246364 0.000021921 12 1 -0.000090378 0.000043965 -0.000062779 13 6 0.000722026 0.001935712 0.003407821 14 6 0.000959192 -0.000615579 0.002024096 15 6 0.000438849 0.000602696 -0.001595949 16 6 -0.000108871 0.000474474 -0.001516408 17 6 -0.001647110 0.000681431 0.000157149 18 6 -0.000726872 -0.000268684 0.001480015 19 6 0.001296636 -0.000527323 -0.000548125 20 1 0.000108314 -0.000153517 0.000315268 21 1 -0.000048751 -0.000071152 0.000001709 22 1 -0.000112081 -0.000203734 -0.000033897 23 1 0.000152454 0.000254649 0.000106858 24 1 -0.000038967 0.000034059 -0.000009155 25 1 -0.000318446 -0.000911986 -0.000895767 26 8 0.001317779 -0.001799440 -0.003274414 27 1 -0.002287207 0.002061735 0.000532277 28 8 -0.001512534 0.001408532 -0.001215898 29 1 0.000351131 -0.000016180 -0.000599101 30 1 -0.002103754 0.000987869 -0.001390280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012198 RMS 0.001323930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011267 RMS 0.000688413 Search for a local minimum. Step number 22 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -5.30D-04 DEPred=-3.88D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.5867D+00 5.3769D-01 Trust test= 1.37D+00 RLast= 1.79D-01 DXMaxT set to 2.73D+00 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00310 0.00597 0.00849 0.01572 Eigenvalues --- 0.01837 0.01998 0.02497 0.02749 0.02808 Eigenvalues --- 0.02828 0.02839 0.02851 0.02852 0.02856 Eigenvalues --- 0.02860 0.02862 0.02865 0.02867 0.02868 Eigenvalues --- 0.02870 0.02874 0.03148 0.05154 0.05657 Eigenvalues --- 0.06021 0.07068 0.07813 0.08029 0.15085 Eigenvalues --- 0.15898 0.15963 0.15997 0.15999 0.15999 Eigenvalues --- 0.16001 0.16005 0.16006 0.16092 0.16241 Eigenvalues --- 0.17125 0.19374 0.20173 0.21915 0.21978 Eigenvalues --- 0.22030 0.22035 0.22836 0.23035 0.23668 Eigenvalues --- 0.24792 0.25103 0.25712 0.30223 0.31826 Eigenvalues --- 0.32005 0.32032 0.33000 0.33213 0.33246 Eigenvalues --- 0.33254 0.33271 0.33298 0.33315 0.33394 Eigenvalues --- 0.33463 0.33642 0.36197 0.46708 0.48657 Eigenvalues --- 0.50307 0.50499 0.50642 0.50827 0.51826 Eigenvalues --- 0.55891 0.56288 0.56513 0.56707 0.56845 Eigenvalues --- 0.57074 0.57081 0.58921 0.60453 RFO step: Lambda=-5.93740034D-04 EMin= 8.21830834D-05 Quartic linear search produced a step of 0.70725. Iteration 1 RMS(Cart)= 0.09598122 RMS(Int)= 0.00270420 Iteration 2 RMS(Cart)= 0.00457330 RMS(Int)= 0.00014668 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00014660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85040 -0.00183 -0.00458 -0.00077 -0.00535 2.84505 R2 2.90988 -0.00144 0.00161 -0.00409 -0.00248 2.90740 R3 2.70612 0.00166 0.00195 0.00420 0.00616 2.71228 R4 2.08148 0.00008 0.00084 -0.00292 -0.00208 2.07940 R5 2.64999 -0.00202 -0.00119 -0.00202 -0.00317 2.64683 R6 2.64861 -0.00073 -0.00105 -0.00344 -0.00445 2.64416 R7 2.64029 -0.00183 -0.00197 -0.00221 -0.00418 2.63611 R8 2.05752 0.00000 0.00071 -0.00022 0.00049 2.05801 R9 2.64261 -0.00113 0.00041 -0.00196 -0.00158 2.64103 R10 2.05519 -0.00007 0.00015 -0.00031 -0.00017 2.05503 R11 2.64305 -0.00152 -0.00147 -0.00192 -0.00343 2.63961 R12 2.05494 -0.00003 0.00046 -0.00037 0.00009 2.05503 R13 2.64179 -0.00188 -0.00005 -0.00192 -0.00197 2.63981 R14 2.05557 -0.00007 0.00024 -0.00038 -0.00014 2.05544 R15 2.05568 -0.00018 0.00034 -0.00040 -0.00006 2.05562 R16 2.83967 0.00020 0.00114 0.00177 0.00292 2.84259 R17 2.08468 0.00026 0.00145 0.00261 0.00406 2.08874 R18 2.67828 0.00292 -0.00204 0.00268 0.00064 2.67891 R19 2.64967 -0.00199 -0.00021 -0.00097 -0.00118 2.64849 R20 2.64505 -0.00005 -0.00190 -0.00101 -0.00290 2.64215 R21 2.63905 -0.00110 -0.00140 -0.00224 -0.00364 2.63541 R22 2.05715 0.00001 0.00025 -0.00033 -0.00008 2.05706 R23 2.64360 -0.00181 -0.00015 -0.00206 -0.00222 2.64139 R24 2.05532 -0.00001 0.00044 -0.00021 0.00023 2.05555 R25 2.64336 -0.00168 -0.00149 -0.00308 -0.00458 2.63879 R26 2.05523 -0.00006 0.00033 -0.00045 -0.00012 2.05511 R27 2.64103 -0.00153 -0.00002 -0.00123 -0.00125 2.63978 R28 2.05567 -0.00005 0.00036 -0.00045 -0.00009 2.05558 R29 2.05406 -0.00036 0.00042 -0.00175 -0.00133 2.05273 R30 1.83920 0.00301 0.00004 0.00594 0.00598 1.84518 R31 1.84067 -0.00036 -0.00151 0.00206 0.00055 1.84122 A1 1.94492 0.00065 0.00220 0.02134 0.02280 1.96772 A2 1.95677 0.00091 -0.00182 0.01872 0.01591 1.97268 A3 1.91737 0.00032 0.00349 0.00674 0.01025 1.92763 A4 1.81474 -0.00019 0.01086 0.01549 0.02563 1.84037 A5 1.87976 -0.00030 -0.00194 -0.00832 -0.01020 1.86956 A6 1.94698 -0.00147 -0.01257 -0.05481 -0.06715 1.87983 A7 2.10216 0.00023 0.00307 -0.00440 -0.00182 2.10034 A8 2.09725 -0.00050 -0.00561 0.00435 -0.00174 2.09551 A9 2.08317 0.00026 0.00233 -0.00145 0.00057 2.08374 A10 2.10134 -0.00025 -0.00210 0.00093 -0.00114 2.10020 A11 2.08690 0.00002 0.00113 0.00033 0.00136 2.08826 A12 2.09476 0.00023 0.00103 -0.00096 -0.00003 2.09473 A13 2.09516 0.00019 0.00086 0.00033 0.00115 2.09631 A14 2.09085 -0.00001 -0.00075 -0.00100 -0.00179 2.08906 A15 2.09709 -0.00017 -0.00006 0.00082 0.00072 2.09782 A16 2.09054 0.00006 0.00073 -0.00096 -0.00027 2.09026 A17 2.09699 -0.00008 -0.00009 0.00162 0.00155 2.09854 A18 2.09566 0.00003 -0.00064 -0.00067 -0.00129 2.09438 A19 2.09801 -0.00017 -0.00115 -0.00012 -0.00133 2.09667 A20 2.09473 0.00006 0.00075 0.00010 0.00080 2.09554 A21 2.09042 0.00011 0.00047 0.00008 0.00051 2.09093 A22 2.09807 -0.00008 -0.00056 0.00152 0.00102 2.09909 A23 2.08361 -0.00016 -0.00216 0.00096 -0.00124 2.08236 A24 2.10130 0.00024 0.00287 -0.00268 0.00014 2.10144 A25 1.93670 -0.00063 -0.00359 0.00267 -0.00095 1.93576 A26 1.85541 0.00100 0.00693 0.00596 0.01290 1.86830 A27 1.90902 -0.00061 -0.00341 -0.00486 -0.00828 1.90074 A28 1.91897 -0.00014 0.00356 -0.00543 -0.00188 1.91709 A29 1.90410 0.00076 -0.00168 0.00668 0.00496 1.90906 A30 1.93955 -0.00040 -0.00169 -0.00519 -0.00684 1.93271 A31 2.10204 0.00006 0.00121 -0.00152 -0.00035 2.10169 A32 2.09383 0.00011 -0.00106 0.00240 0.00129 2.09511 A33 2.08566 -0.00017 -0.00003 -0.00017 -0.00021 2.08545 A34 2.09977 0.00002 -0.00081 -0.00061 -0.00141 2.09836 A35 2.08865 -0.00006 0.00053 0.00148 0.00200 2.09065 A36 2.09476 0.00004 0.00029 -0.00087 -0.00059 2.09417 A37 2.09587 0.00011 0.00072 0.00107 0.00178 2.09765 A38 2.09035 0.00005 0.00014 -0.00124 -0.00113 2.08923 A39 2.09693 -0.00016 -0.00083 0.00023 -0.00062 2.09631 A40 2.08919 0.00017 0.00016 -0.00053 -0.00038 2.08881 A41 2.09741 -0.00017 -0.00014 -0.00025 -0.00041 2.09700 A42 2.09656 0.00000 -0.00003 0.00074 0.00069 2.09725 A43 2.09884 0.00003 -0.00113 0.00071 -0.00041 2.09843 A44 2.09408 -0.00001 0.00018 0.00058 0.00076 2.09484 A45 2.09026 -0.00002 0.00095 -0.00129 -0.00035 2.08992 A46 2.09697 -0.00016 0.00111 -0.00044 0.00066 2.09762 A47 2.07904 0.00004 0.00000 -0.00049 -0.00054 2.07850 A48 2.10653 0.00013 -0.00099 0.00136 0.00032 2.10685 A49 1.83838 -0.00085 0.00450 -0.01813 -0.01363 1.82475 A50 1.88066 -0.00031 0.00426 -0.00827 -0.00401 1.87665 D1 1.72348 -0.00045 -0.02270 -0.14725 -0.16994 1.55353 D2 -1.38054 -0.00011 -0.01537 -0.10057 -0.11600 -1.49654 D3 -2.53373 0.00030 -0.00887 -0.10218 -0.11083 -2.64455 D4 0.64544 0.00064 -0.00154 -0.05550 -0.05688 0.58856 D5 -0.35840 -0.00071 -0.02393 -0.15481 -0.17886 -0.53726 D6 2.82077 -0.00036 -0.01660 -0.10813 -0.12491 2.69585 D7 -1.11649 0.00047 -0.00304 0.07641 0.07363 -1.04286 D8 0.96959 0.00056 0.00346 0.07496 0.07870 1.04828 D9 3.06515 0.00032 0.00362 0.06959 0.07343 3.13858 D10 3.05547 -0.00084 -0.00849 0.03339 0.02468 3.08016 D11 -1.14164 -0.00075 -0.00199 0.03194 0.02975 -1.11188 D12 0.95393 -0.00099 -0.00184 0.02656 0.02448 0.97842 D13 0.98761 0.00107 0.00133 0.09221 0.09352 1.08113 D14 3.07369 0.00115 0.00783 0.09076 0.09859 -3.11091 D15 -1.11393 0.00092 0.00799 0.08538 0.09332 -1.02061 D16 0.96820 -0.00005 0.06010 -0.23868 -0.17862 0.78958 D17 3.07146 0.00109 0.06843 -0.19356 -0.12486 2.94661 D18 -1.19063 -0.00005 0.06648 -0.22027 -0.15404 -1.34467 D19 -3.08863 0.00009 0.00078 0.02704 0.02786 -3.06077 D20 0.03251 0.00020 0.00379 0.04420 0.04804 0.08055 D21 0.01569 -0.00027 -0.00662 -0.01914 -0.02577 -0.01008 D22 3.13683 -0.00016 -0.00360 -0.00198 -0.00559 3.13124 D23 3.09134 -0.00007 -0.00055 -0.02712 -0.02764 3.06370 D24 -0.07246 0.00015 0.00617 -0.03759 -0.03142 -0.10387 D25 -0.01308 0.00027 0.00669 0.01911 0.02584 0.01275 D26 3.10630 0.00049 0.01341 0.00865 0.02206 3.12836 D27 -0.01088 0.00016 0.00417 0.01459 0.01876 0.00787 D28 -3.13809 -0.00003 0.00074 0.00269 0.00342 -3.13467 D29 -3.13193 0.00006 0.00114 -0.00267 -0.00151 -3.13345 D30 0.02405 -0.00013 -0.00229 -0.01457 -0.01685 0.00720 D31 0.00335 -0.00006 -0.00170 -0.00985 -0.01157 -0.00822 D32 -3.13717 -0.00009 -0.00369 -0.00389 -0.00760 3.13842 D33 3.13050 0.00014 0.00173 0.00208 0.00382 3.13432 D34 -0.01001 0.00011 -0.00025 0.00804 0.00779 -0.00222 D35 -0.00078 0.00006 0.00182 0.00988 0.01168 0.01090 D36 -3.13539 -0.00010 -0.00429 -0.00067 -0.00497 -3.14036 D37 3.13974 0.00009 0.00380 0.00392 0.00772 -3.13573 D38 0.00513 -0.00007 -0.00230 -0.00662 -0.00893 -0.00380 D39 0.00571 -0.00017 -0.00436 -0.01460 -0.01896 -0.01324 D40 -3.11344 -0.00039 -0.01106 -0.00408 -0.01512 -3.12857 D41 3.14034 -0.00001 0.00173 -0.00408 -0.00235 3.13799 D42 0.02118 -0.00024 -0.00496 0.00644 0.00148 0.02266 D43 1.60293 0.00044 0.00861 -0.02923 -0.02063 1.58230 D44 -1.47658 0.00045 0.00646 -0.04252 -0.03606 -1.51265 D45 -0.44469 -0.00031 0.00005 -0.03483 -0.03477 -0.47946 D46 2.75899 -0.00030 -0.00209 -0.04812 -0.05021 2.70878 D47 -2.57581 -0.00021 0.00096 -0.02925 -0.02829 -2.60409 D48 0.62787 -0.00020 -0.00118 -0.04254 -0.04372 0.58414 D49 -0.82552 -0.00002 -0.00022 0.07330 0.07306 -0.75246 D50 -2.94686 0.00066 0.00743 0.06887 0.07629 -2.87057 D51 1.21767 0.00059 0.00519 0.07454 0.07975 1.29742 D52 -3.08483 0.00009 -0.00015 -0.01604 -0.01619 -3.10101 D53 0.06272 0.00000 -0.00159 -0.01614 -0.01773 0.04500 D54 -0.00502 0.00009 0.00194 -0.00272 -0.00078 -0.00581 D55 -3.14066 0.00000 0.00050 -0.00282 -0.00232 3.14020 D56 3.09080 -0.00013 -0.00068 0.01381 0.01313 3.10393 D57 -0.08919 -0.00002 0.00275 0.02661 0.02937 -0.05982 D58 0.01070 -0.00013 -0.00285 0.00070 -0.00215 0.00855 D59 3.11390 -0.00002 0.00058 0.01350 0.01408 3.12798 D60 0.00261 -0.00001 -0.00017 0.00193 0.00175 0.00436 D61 -3.13011 -0.00015 -0.00270 -0.00625 -0.00894 -3.13905 D62 3.13822 0.00008 0.00127 0.00204 0.00331 3.14153 D63 0.00551 -0.00006 -0.00125 -0.00614 -0.00739 -0.00188 D64 -0.00581 -0.00003 -0.00068 0.00090 0.00022 -0.00559 D65 -3.13928 0.00006 0.00129 0.00791 0.00919 -3.13009 D66 3.12687 0.00011 0.00185 0.00910 0.01095 3.13782 D67 -0.00660 0.00020 0.00382 0.01611 0.01993 0.01333 D68 0.01151 -0.00001 -0.00025 -0.00292 -0.00317 0.00834 D69 -3.13407 0.00007 0.00063 -0.00275 -0.00212 -3.13619 D70 -3.13820 -0.00009 -0.00222 -0.00993 -0.01215 3.13284 D71 -0.00059 -0.00002 -0.00134 -0.00976 -0.01110 -0.01170 D72 -0.01401 0.00009 0.00202 0.00212 0.00414 -0.00987 D73 -3.11660 -0.00002 -0.00149 -0.01085 -0.01234 -3.12894 D74 3.13156 0.00002 0.00115 0.00194 0.00309 3.13465 D75 0.02897 -0.00009 -0.00236 -0.01102 -0.01339 0.01558 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.391862 0.001800 NO RMS Displacement 0.094638 0.001200 NO Predicted change in Energy=-5.066758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456158 -0.048847 -0.212799 2 6 0 -0.027318 -0.051281 1.230365 3 6 0 1.293777 0.259761 1.576421 4 6 0 1.715830 0.164066 2.902562 5 6 0 0.823334 -0.252676 3.894021 6 6 0 -0.495288 -0.563487 3.553808 7 6 0 -0.917195 -0.470772 2.225347 8 1 0 -1.946186 -0.700082 1.957252 9 1 0 -1.194335 -0.887206 4.321669 10 1 0 1.150947 -0.330847 4.928024 11 1 0 2.742170 0.414307 3.160644 12 1 0 1.992546 0.577359 0.803835 13 6 0 -0.252301 -1.412132 -0.896150 14 6 0 1.195661 -1.818326 -0.862590 15 6 0 1.694824 -2.578650 0.203715 16 6 0 3.048016 -2.911991 0.255358 17 6 0 3.915980 -2.485232 -0.753728 18 6 0 3.420471 -1.728877 -1.817820 19 6 0 2.066033 -1.391023 -1.869926 20 1 0 1.669957 -0.812957 -2.699938 21 1 0 4.089992 -1.398095 -2.608745 22 1 0 4.969030 -2.754549 -0.718439 23 1 0 3.425869 -3.504477 1.085650 24 1 0 1.021747 -2.912773 0.991290 25 1 0 -0.861307 -2.147787 -0.339692 26 8 0 -0.683876 -1.319723 -2.243315 27 1 0 -1.521799 -0.820409 -2.198765 28 8 0 -1.847085 0.260678 -0.384635 29 1 0 -2.050332 1.024227 0.185455 30 1 0 0.124364 0.690316 -0.785033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505533 0.000000 3 C 2.521669 1.400640 0.000000 4 C 3.803726 2.425114 1.394968 0.000000 5 C 4.306346 2.803433 2.419748 1.397574 0.000000 6 C 3.801803 2.424817 2.790797 2.417126 1.396823 7 C 2.516968 1.399229 2.417267 2.791855 2.421050 8 H 2.711717 2.152060 3.400543 3.879526 3.409031 9 H 4.670027 3.408352 3.878482 3.404129 2.157893 10 H 5.393549 3.890906 3.406239 2.160215 1.087476 11 H 4.671608 3.407757 2.152089 1.087474 2.159777 12 H 2.724303 2.158000 1.089053 2.156858 3.406650 13 C 1.538529 2.534679 3.361427 4.559403 5.044509 14 C 2.506350 2.999764 3.205752 4.286819 5.021478 15 C 3.346656 3.226047 3.178323 3.847948 4.448372 16 C 4.549285 4.311841 3.857794 4.271362 5.026036 17 C 5.034298 5.040866 4.454271 5.022737 6.012515 18 C 4.519607 4.898266 4.471955 5.363864 6.445884 19 C 3.302870 3.973516 3.898561 5.031658 6.005266 20 H 3.360073 4.348353 4.424871 5.687238 6.671655 21 H 5.313051 5.788343 5.299332 6.200927 7.366750 22 H 6.083515 6.005746 5.278251 5.675674 6.687373 23 H 5.357003 4.885694 4.353868 4.436622 5.023381 24 H 3.440364 3.057095 3.237491 3.688041 3.942250 25 H 2.141447 2.748809 3.756616 4.743259 4.934956 26 O 2.406237 3.755857 4.582168 5.868583 6.409147 27 H 2.382218 3.818895 4.831797 6.121680 6.553169 28 O 1.435275 2.452977 3.702804 4.848645 5.069672 29 H 1.962521 2.518162 3.701656 4.722978 4.862294 30 H 1.100373 2.152859 2.670088 4.050686 4.824038 6 7 8 9 10 6 C 0.000000 7 C 1.396929 0.000000 8 H 2.161656 1.087788 0.000000 9 H 1.087691 2.155177 2.488125 0.000000 10 H 2.157008 3.406061 4.307442 2.485468 0.000000 11 H 3.404672 3.879316 4.966960 4.305576 2.492164 12 H 3.879845 3.403802 4.298353 4.967526 4.306050 13 C 4.536669 3.327459 3.393842 5.328096 6.087635 14 C 4.892698 3.976860 4.367285 5.784082 5.978780 15 C 4.481138 3.918263 4.456553 5.307143 5.259993 16 C 5.380543 5.056016 5.721104 6.215479 5.665244 17 C 6.458115 6.024326 6.700832 7.377578 6.676008 18 C 6.748755 6.061796 6.641581 7.726459 7.253388 19 C 6.054921 5.149541 5.587718 7.015674 6.940712 20 H 6.622677 5.573946 5.897342 7.583709 7.660784 21 H 7.726476 7.021417 7.600723 8.730164 8.159651 22 H 7.274037 6.966287 7.694178 8.177819 7.234268 23 H 5.487869 5.418900 6.122361 6.218377 5.478234 24 H 3.793025 3.353470 3.825926 4.483901 4.709662 25 H 4.219398 3.065114 2.923826 4.840274 5.924464 26 O 5.849281 4.554568 4.429688 6.598988 7.468103 27 H 5.849088 4.478902 4.179361 6.528993 7.627212 28 O 4.244754 2.865610 2.533242 4.888049 6.128821 29 H 4.035443 2.771314 2.474541 4.636224 5.880168 30 H 4.558677 3.390481 3.706820 5.505084 5.893698 11 12 13 14 15 11 H 0.000000 12 H 2.478521 0.000000 13 C 5.362864 3.447805 0.000000 14 C 4.854147 3.025112 1.504232 0.000000 15 C 4.335684 3.226325 2.522254 1.401521 0.000000 16 C 4.427018 3.686517 3.803635 2.424279 1.394601 17 C 5.010734 3.937646 4.306552 2.802989 2.420528 18 C 5.462456 3.772369 3.799876 2.422859 2.790443 19 C 5.387301 3.320982 2.514629 1.398164 2.418313 20 H 6.082946 3.783314 2.703282 2.147457 3.398454 21 H 6.195746 4.466251 4.667836 3.406289 3.878204 22 H 5.481591 4.719998 5.394068 3.890451 3.406132 23 H 4.486638 4.335345 4.672727 3.407722 2.152088 24 H 4.328442 3.627479 2.727188 2.159845 1.088552 25 H 5.639301 4.108351 1.105316 2.147810 2.648536 26 O 6.629284 4.477418 1.417621 2.384883 3.637453 27 H 6.959110 4.829076 1.912738 3.188384 4.382920 28 O 5.801195 4.031813 2.367125 3.716047 4.577452 29 H 5.673784 4.114238 3.215375 4.440156 5.196851 30 H 4.743148 2.455069 2.138811 2.728915 3.759004 16 17 18 19 20 16 C 0.000000 17 C 1.397762 0.000000 18 C 2.415895 1.396386 0.000000 19 C 2.791858 2.421878 1.396912 0.000000 20 H 3.877985 3.410111 2.163641 1.086258 0.000000 21 H 3.403041 2.157136 1.087767 2.154603 2.491440 22 H 2.159483 1.087517 2.158396 3.407715 4.310453 23 H 1.087749 2.159254 3.403369 3.879597 4.965701 24 H 2.155773 3.406532 3.878992 3.404822 4.295877 25 H 4.027518 4.807054 4.549063 3.388751 3.709425 26 O 4.765050 4.973525 4.146579 2.776059 2.450683 27 H 5.592910 5.867640 5.039491 3.647776 3.230872 28 O 5.868342 6.394464 5.810293 4.499633 4.345447 29 H 6.441417 6.985360 6.443787 5.196392 5.053839 30 H 4.754658 4.945850 4.217045 3.046152 2.883669 21 22 23 24 25 21 H 0.000000 22 H 2.487153 0.000000 23 H 4.304237 2.489674 0.000000 24 H 4.966752 4.304561 2.477664 0.000000 25 H 5.497819 5.874049 4.717212 2.429529 0.000000 26 O 4.788476 6.028210 5.722339 3.988687 2.083495 27 H 5.656324 6.932757 6.516980 4.585201 2.377885 28 O 6.553403 7.460727 6.643958 4.493792 2.602784 29 H 7.167900 8.022944 7.162981 5.058361 3.428008 30 H 4.838760 5.944941 5.656473 4.116172 3.037220 26 27 28 29 30 26 O 0.000000 27 H 0.976429 0.000000 28 O 2.702853 2.136733 0.000000 29 H 3.641460 3.060480 0.974330 0.000000 30 H 2.611531 2.644008 2.057066 2.404714 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574279 1.533619 0.498309 2 6 0 -1.454714 0.317894 0.382220 3 6 0 -1.143170 -0.851281 1.087744 4 6 0 -1.902831 -2.007113 0.906352 5 6 0 -2.975607 -2.007621 0.010605 6 6 0 -3.290420 -0.843889 -0.694898 7 6 0 -2.527797 0.312707 -0.515727 8 1 0 -2.776378 1.224868 -1.053734 9 1 0 -4.125005 -0.838449 -1.392400 10 1 0 -3.567368 -2.908363 -0.134606 11 1 0 -1.655740 -2.907236 1.464317 12 1 0 -0.302835 -0.854733 1.780464 13 6 0 0.562688 1.545746 -0.538142 14 6 0 1.446643 0.339022 -0.379531 15 6 0 1.173416 -0.838817 -1.088265 16 6 0 1.966786 -1.970493 -0.901757 17 6 0 3.036495 -1.938489 -0.002625 18 6 0 3.311416 -0.765544 0.703428 19 6 0 2.516071 0.368204 0.520654 20 1 0 2.729921 1.288276 1.057021 21 1 0 4.145582 -0.732860 1.400807 22 1 0 3.661331 -2.817973 0.134420 23 1 0 1.748529 -2.879406 -1.458028 24 1 0 0.341196 -0.867331 -1.789364 25 1 0 0.090328 1.536039 -1.537394 26 8 0 1.334693 2.721190 -0.359291 27 1 0 0.675969 3.428884 -0.222670 28 8 0 -1.286459 2.763674 0.298867 29 1 0 -2.113524 2.710202 0.811140 30 1 0 -0.106058 1.575520 1.493213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7332826 0.4788522 0.3279523 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1063.8946711429 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.001327 -0.005573 -0.010166 Ang= -1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.015761651 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1273762144 words. Actual scratch disk usage= 1258684256 words. GetIJB would need an additional 55829515 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049443464D+00 E2= -0.2898509504D+00 alpha-beta T2 = 0.5390715974D+00 E2= -0.1565878523D+01 beta-beta T2 = 0.1049443464D+00 E2= -0.2898509504D+00 ANorm= 0.1322482624D+01 E2 = -0.2145580423D+01 EUMP2 = -0.69016134207447D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.42D-04 Max=6.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.27D-05 Max=1.18D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-05 Max=6.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.48D-06 Max=2.38D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.49D-06 Max=3.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=3.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.78D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.86D-08 Max=5.39D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.43D-09 Max=2.35D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.25D-09 Max=9.97D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.81D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.83D-10 Max=1.15D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.82D-11 Max=1.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.82D-11 Max=6.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003068923 0.005969507 -0.000371553 2 6 -0.000321904 -0.002359065 -0.001855617 3 6 0.000519443 0.001102851 -0.000083798 4 6 -0.000403362 0.000632026 -0.000269708 5 6 -0.000348501 -0.000554818 0.000106608 6 6 0.000043210 0.000178294 -0.000244373 7 6 -0.001098117 0.000441227 0.001352856 8 1 0.000343168 -0.001099101 -0.000088606 9 1 0.000009107 0.000107985 0.000007797 10 1 0.000151663 0.000238141 -0.000084127 11 1 0.000020932 -0.000223862 0.000139192 12 1 -0.000315895 -0.000183919 0.000205583 13 6 -0.000519902 0.000470834 0.005743394 14 6 -0.000896245 -0.001577542 0.000782961 15 6 -0.000480372 0.000284858 -0.001477286 16 6 0.000736602 -0.000070836 0.000267066 17 6 -0.000336749 -0.000416976 0.000362750 18 6 -0.000506232 0.000586036 0.000074864 19 6 0.001100534 0.000948970 -0.000583921 20 1 -0.000131749 -0.000475090 -0.000330767 21 1 -0.000031695 -0.000102917 -0.000061872 22 1 0.000038913 0.000147132 0.000174482 23 1 0.000086457 -0.000083016 -0.000132972 24 1 -0.000214307 -0.000120424 -0.000141640 25 1 0.000471260 0.000886104 -0.000412595 26 8 -0.001784456 0.001117528 -0.002449369 27 1 -0.001055732 -0.000418102 -0.001278273 28 8 -0.003201672 -0.004954733 0.001996396 29 1 0.000841724 0.000422167 -0.001783497 30 1 0.004214952 -0.000893259 0.000436024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969507 RMS 0.001424088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005221041 RMS 0.000926258 Search for a local minimum. Step number 23 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= 7.05D-04 DEPred=-5.07D-04 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.17D-01 DXMaxT set to 1.36D+00 ITU= -1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00547 0.00629 0.00846 0.01465 Eigenvalues --- 0.01859 0.01910 0.02144 0.02745 0.02803 Eigenvalues --- 0.02829 0.02838 0.02850 0.02852 0.02855 Eigenvalues --- 0.02860 0.02862 0.02865 0.02867 0.02868 Eigenvalues --- 0.02870 0.02873 0.03178 0.04840 0.05595 Eigenvalues --- 0.05950 0.06903 0.07814 0.08293 0.15121 Eigenvalues --- 0.15904 0.15962 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16110 0.16219 Eigenvalues --- 0.17281 0.19371 0.20425 0.21938 0.21994 Eigenvalues --- 0.22029 0.22083 0.22811 0.23189 0.23711 Eigenvalues --- 0.24586 0.25299 0.26392 0.29753 0.31918 Eigenvalues --- 0.31970 0.32038 0.32997 0.33213 0.33246 Eigenvalues --- 0.33254 0.33271 0.33298 0.33314 0.33393 Eigenvalues --- 0.33462 0.33633 0.36462 0.45926 0.46782 Eigenvalues --- 0.50342 0.50487 0.50604 0.50847 0.52452 Eigenvalues --- 0.55959 0.56345 0.56512 0.56711 0.56845 Eigenvalues --- 0.56942 0.57137 0.58955 0.59625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-5.03348073D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.26545 0.73455 Iteration 1 RMS(Cart)= 0.28232056 RMS(Int)= 0.17785685 Iteration 2 RMS(Cart)= 0.16034561 RMS(Int)= 0.13295378 Iteration 3 RMS(Cart)= 0.05112210 RMS(Int)= 0.10374466 Iteration 4 RMS(Cart)= 0.02613208 RMS(Int)= 0.07610756 Iteration 5 RMS(Cart)= 0.02580560 RMS(Int)= 0.04853656 Iteration 6 RMS(Cart)= 0.02577771 RMS(Int)= 0.02138908 Iteration 7 RMS(Cart)= 0.01920757 RMS(Int)= 0.00618242 Iteration 8 RMS(Cart)= 0.00142314 RMS(Int)= 0.00601743 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00601743 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00601743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84505 -0.00118 0.00393 -0.24680 -0.24287 2.60218 R2 2.90740 -0.00175 0.00182 -0.05678 -0.05496 2.85244 R3 2.71228 0.00128 -0.00452 0.10541 0.10089 2.81317 R4 2.07940 0.00140 0.00153 0.04471 0.04624 2.12564 R5 2.64683 0.00011 0.00233 -0.09331 -0.09176 2.55507 R6 2.64416 0.00141 0.00327 -0.04561 -0.04101 2.60315 R7 2.63611 -0.00017 0.00307 -0.10562 -0.10497 2.53114 R8 2.05801 -0.00040 -0.00036 0.02041 0.02005 2.07806 R9 2.64103 0.00012 0.00116 -0.01846 -0.01877 2.62226 R10 2.05503 0.00000 0.00012 0.00273 0.00285 2.05788 R11 2.63961 -0.00023 0.00252 -0.08241 -0.07901 2.56060 R12 2.05503 -0.00005 -0.00007 0.01220 0.01213 2.06716 R13 2.63981 -0.00035 0.00145 -0.05342 -0.04955 2.59026 R14 2.05544 -0.00003 0.00010 0.00472 0.00482 2.06025 R15 2.05562 -0.00007 0.00004 -0.01405 -0.01401 2.04161 R16 2.84259 -0.00040 -0.00214 0.02376 0.02161 2.86420 R17 2.08874 -0.00106 -0.00298 0.03925 0.03627 2.12501 R18 2.67891 0.00445 -0.00047 0.04512 0.04466 2.72357 R19 2.64849 -0.00106 0.00086 -0.07085 -0.07038 2.57811 R20 2.64215 0.00099 0.00213 -0.04553 -0.04434 2.59780 R21 2.63541 0.00043 0.00267 -0.06665 -0.06347 2.57194 R22 2.05706 0.00007 0.00006 0.00878 0.00884 2.06591 R23 2.64139 -0.00044 0.00163 -0.05985 -0.05732 2.58407 R24 2.05555 -0.00003 -0.00017 0.01163 0.01146 2.06701 R25 2.63879 0.00042 0.00336 -0.08604 -0.08225 2.55654 R26 2.05511 0.00001 0.00009 0.00712 0.00720 2.06231 R27 2.63978 -0.00043 0.00092 -0.04314 -0.04270 2.59708 R28 2.05558 -0.00001 0.00007 0.00693 0.00700 2.06258 R29 2.05273 0.00005 0.00098 -0.00785 -0.00687 2.04586 R30 1.84518 0.00063 -0.00439 0.06489 0.06049 1.90568 R31 1.84122 -0.00089 -0.00040 -0.05979 -0.06019 1.78102 A1 1.96772 0.00308 -0.01675 0.13215 0.10911 2.07684 A2 1.97268 0.00022 -0.01169 0.02975 0.01902 1.99170 A3 1.92763 -0.00117 -0.00753 0.18899 0.18411 2.11173 A4 1.84037 -0.00522 -0.01883 0.01294 -0.01135 1.82902 A5 1.86956 -0.00025 0.00749 -0.11790 -0.12676 1.74281 A6 1.87983 0.00324 0.04932 -0.27993 -0.23572 1.64411 A7 2.10034 0.00018 0.00134 0.07163 0.05490 2.15524 A8 2.09551 -0.00006 0.00128 -0.19619 -0.20211 1.89340 A9 2.08374 -0.00008 -0.00042 0.09589 0.07584 2.15958 A10 2.10020 -0.00025 0.00084 -0.08694 -0.08939 2.01081 A11 2.08826 0.00002 -0.00100 0.03568 0.03357 2.12183 A12 2.09473 0.00023 0.00002 0.05129 0.05024 2.14497 A13 2.09631 0.00028 -0.00085 0.03596 0.02681 2.12312 A14 2.08906 0.00004 0.00131 -0.01204 -0.01430 2.07476 A15 2.09782 -0.00032 -0.00053 -0.02408 -0.02709 2.07072 A16 2.09026 0.00015 0.00020 0.02207 0.02160 2.11186 A17 2.09854 -0.00032 -0.00114 -0.02416 -0.02594 2.07260 A18 2.09438 0.00016 0.00094 0.00236 0.00295 2.09733 A19 2.09667 -0.00002 0.00098 -0.03344 -0.03479 2.06188 A20 2.09554 -0.00001 -0.00059 0.01893 0.00958 2.10512 A21 2.09093 0.00003 -0.00037 0.01261 0.00364 2.09457 A22 2.09909 -0.00008 -0.00075 -0.03731 -0.04822 2.05086 A23 2.08236 0.00013 0.00091 -0.10600 -0.11814 1.96422 A24 2.10144 -0.00004 -0.00011 0.15036 0.13103 2.23247 A25 1.93576 0.00123 0.00069 -0.08178 -0.08850 1.84726 A26 1.86830 -0.00004 -0.00947 0.21653 0.20665 2.07496 A27 1.90074 -0.00082 0.00608 -0.07254 -0.07083 1.82991 A28 1.91709 -0.00021 0.00138 0.07957 0.07749 1.99458 A29 1.90906 -0.00010 -0.00364 -0.03521 -0.04701 1.86205 A30 1.93271 -0.00005 0.00502 -0.10545 -0.09469 1.83802 A31 2.10169 -0.00003 0.00026 0.03028 0.03129 2.13297 A32 2.09511 -0.00001 -0.00094 -0.02195 -0.02216 2.07295 A33 2.08545 0.00004 0.00015 -0.00796 -0.00923 2.07622 A34 2.09836 0.00033 0.00104 -0.00732 -0.00818 2.09018 A35 2.09065 -0.00035 -0.00147 -0.00752 -0.01059 2.08006 A36 2.09417 0.00001 0.00043 0.01526 0.01417 2.10834 A37 2.09765 -0.00029 -0.00131 0.01171 0.00934 2.10699 A38 2.08923 0.00028 0.00083 0.02362 0.02149 2.11072 A39 2.09631 0.00001 0.00046 -0.03554 -0.03748 2.05883 A40 2.08881 0.00014 0.00028 0.00981 0.01024 2.09905 A41 2.09700 -0.00014 0.00030 -0.02084 -0.02171 2.07528 A42 2.09725 0.00001 -0.00051 0.00983 0.00796 2.10520 A43 2.09843 0.00008 0.00030 -0.02071 -0.02150 2.07693 A44 2.09484 -0.00003 -0.00056 0.00470 0.00365 2.09849 A45 2.08992 -0.00005 0.00025 0.01619 0.01593 2.10585 A46 2.09762 -0.00030 -0.00048 0.01539 0.01112 2.10874 A47 2.07850 0.00014 0.00040 0.01809 0.01709 2.09559 A48 2.10685 0.00016 -0.00023 -0.03089 -0.03225 2.07460 A49 1.82475 0.00257 0.01001 0.05132 0.06134 1.88608 A50 1.87665 -0.00047 0.00295 0.04453 0.04748 1.92413 D1 1.55353 0.00277 0.12483 -0.74465 -0.60688 0.94665 D2 -1.49654 0.00225 0.08521 -0.38529 -0.30401 -1.80055 D3 -2.64455 -0.00164 0.08141 -0.61049 -0.51717 3.12146 D4 0.58856 -0.00216 0.04178 -0.25114 -0.21430 0.37426 D5 -0.53726 0.00184 0.13138 -0.81451 -0.68268 -1.21994 D6 2.69585 0.00132 0.09176 -0.45515 -0.37981 2.31604 D7 -1.04286 -0.00099 -0.05408 0.03889 -0.01063 -1.05349 D8 1.04828 -0.00056 -0.05781 0.22207 0.16967 1.21796 D9 3.13858 -0.00110 -0.05394 0.18002 0.12618 -3.01842 D10 3.08016 0.00044 -0.01813 -0.08804 -0.10220 2.97796 D11 -1.11188 0.00087 -0.02186 0.09514 0.07811 -1.03377 D12 0.97842 0.00033 -0.01798 0.05310 0.03462 1.01303 D13 1.08113 -0.00071 -0.06869 0.27655 0.20294 1.28407 D14 -3.11091 -0.00028 -0.07242 0.45973 0.38325 -2.72766 D15 -1.02061 -0.00081 -0.06855 0.41769 0.33976 -0.68086 D16 0.78958 0.00124 0.13121 4.78366 -1.36588 -0.57630 D17 2.94661 0.00161 0.09171 4.97583 -1.22124 1.72536 D18 -1.34467 0.00030 0.11315 4.72272 -1.44415 -2.78882 D19 -3.06077 -0.00058 -0.02046 0.03846 0.03746 -3.02331 D20 0.08055 -0.00043 -0.03529 0.16805 0.14785 0.22840 D21 -0.01008 -0.00007 0.01893 -0.33375 -0.32524 -0.33532 D22 3.13124 0.00009 0.00411 -0.20416 -0.21485 2.91638 D23 3.06370 0.00054 0.02031 -0.03215 0.01265 3.07635 D24 -0.10387 0.00093 0.02308 0.28072 0.29948 0.19560 D25 0.01275 0.00001 -0.01898 0.32487 0.31760 0.33035 D26 3.12836 0.00040 -0.01621 0.63773 0.60442 -2.55040 D27 0.00787 0.00009 -0.01378 0.20604 0.19042 0.19829 D28 -3.13467 -0.00001 -0.00251 0.01281 0.00620 -3.12847 D29 -3.13345 -0.00007 0.00111 0.07597 0.07841 -3.05504 D30 0.00720 -0.00017 0.01238 -0.11726 -0.10581 -0.09862 D31 -0.00822 -0.00005 0.00850 -0.06731 -0.06341 -0.07163 D32 3.13842 0.00002 0.00558 -0.12788 -0.12503 3.01339 D33 3.13432 0.00005 -0.00281 0.12689 0.12039 -3.02847 D34 -0.00222 0.00012 -0.00572 0.06632 0.05877 0.05655 D35 0.01090 -0.00001 -0.00858 0.05810 0.04616 0.05706 D36 -3.14036 -0.00003 0.00365 -0.17021 -0.16602 2.97681 D37 -3.13573 -0.00008 -0.00567 0.11844 0.10856 -3.02717 D38 -0.00380 -0.00009 0.00656 -0.10987 -0.10362 -0.10742 D39 -0.01324 0.00003 0.01392 -0.18807 -0.16136 -0.17461 D40 -3.12857 -0.00037 0.01111 -0.50050 -0.49432 2.66029 D41 3.13799 0.00005 0.00173 0.03960 0.04945 -3.09575 D42 0.02266 -0.00035 -0.00108 -0.27283 -0.28351 -0.26085 D43 1.58230 0.00058 0.01515 0.35850 0.37163 1.95393 D44 -1.51265 0.00066 0.02649 0.34950 0.37444 -1.13820 D45 -0.47946 0.00001 0.02554 0.09168 0.11638 -0.36308 D46 2.70878 0.00009 0.03688 0.08269 0.11919 2.82797 D47 -2.60409 0.00027 0.02078 0.19430 0.21723 -2.38686 D48 0.58414 0.00035 0.03212 0.18530 0.22005 0.80419 D49 -0.75246 0.00005 -0.05367 0.04500 -0.00818 -0.76064 D50 -2.87057 -0.00088 -0.05604 0.21194 0.15553 -2.71503 D51 1.29742 -0.00053 -0.05858 0.20338 0.14468 1.44210 D52 -3.10101 0.00030 0.01189 0.10325 0.11480 -2.98621 D53 0.04500 0.00025 0.01302 -0.00471 0.00822 0.05322 D54 -0.00581 0.00022 0.00058 0.11182 0.11164 0.10583 D55 3.14020 0.00017 0.00171 0.00385 0.00506 -3.13792 D56 3.10393 -0.00034 -0.00965 -0.14738 -0.15774 2.94619 D57 -0.05982 -0.00042 -0.02157 -0.01477 -0.03537 -0.09519 D58 0.00855 -0.00025 0.00158 -0.15732 -0.15613 -0.14758 D59 3.12798 -0.00034 -0.01034 -0.02472 -0.03376 3.09422 D60 0.00436 -0.00004 -0.00129 -0.01539 -0.01743 -0.01307 D61 -3.13905 -0.00002 0.00657 -0.14587 -0.14183 3.00231 D62 3.14153 0.00001 -0.00243 0.09273 0.09084 -3.05081 D63 -0.00188 0.00003 0.00543 -0.03774 -0.03356 -0.03544 D64 -0.00559 -0.00010 -0.00016 -0.03600 -0.03590 -0.04149 D65 -3.13009 -0.00008 -0.00675 0.04465 0.03811 -3.09198 D66 3.13782 -0.00011 -0.00804 0.09494 0.08483 -3.06053 D67 0.01333 -0.00010 -0.01464 0.17559 0.15884 0.17217 D68 0.00834 0.00006 0.00233 -0.00984 -0.00734 0.00100 D69 -3.13619 0.00017 0.00156 0.05964 0.06170 -3.07449 D70 3.13284 0.00005 0.00893 -0.09080 -0.08292 3.04991 D71 -0.01170 0.00016 0.00816 -0.02132 -0.01388 -0.02558 D72 -0.00987 0.00012 -0.00304 0.10709 0.10390 0.09403 D73 -3.12894 0.00020 0.00906 -0.02833 -0.01765 3.13660 D74 3.13465 0.00001 -0.00227 0.03783 0.03458 -3.11395 D75 0.01558 0.00010 0.00984 -0.09760 -0.08697 -0.07138 Item Value Threshold Converged? Maximum Force 0.005221 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 2.146680 0.001800 NO RMS Displacement 0.464521 0.001200 NO Predicted change in Energy=-8.035874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350182 -0.186915 -0.092278 2 6 0 0.166980 0.012696 1.168222 3 6 0 1.433098 -0.311086 1.514975 4 6 0 1.719826 -0.178379 2.816598 5 6 0 0.727301 0.034376 3.762735 6 6 0 -0.565921 0.198145 3.392848 7 6 0 -0.877904 0.080024 2.063355 8 1 0 -1.817737 -0.225235 1.626618 9 1 0 -1.359678 0.211681 4.140102 10 1 0 0.997692 0.014737 4.822503 11 1 0 2.726767 -0.411301 3.159675 12 1 0 2.191828 -0.558616 0.758457 13 6 0 -0.279705 -1.565891 -0.702103 14 6 0 1.194722 -1.907625 -0.782966 15 6 0 1.756847 -2.888363 -0.019142 16 6 0 3.109839 -3.033942 0.004791 17 6 0 3.913656 -2.216938 -0.741029 18 6 0 3.369577 -1.280911 -1.552245 19 6 0 2.001452 -1.165322 -1.612403 20 1 0 1.568475 -0.412422 -2.258731 21 1 0 4.008332 -0.671539 -2.194091 22 1 0 4.991205 -2.389745 -0.736144 23 1 0 3.588804 -3.724228 0.705170 24 1 0 1.118116 -3.483181 0.639165 25 1 0 -0.920956 -2.383449 -0.272082 26 8 0 -0.739709 -1.394374 -2.057161 27 1 0 -1.551996 -0.797055 -2.038403 28 8 0 -1.774765 0.220284 -0.236753 29 1 0 -2.238999 0.074817 0.570458 30 1 0 0.000401 0.428267 -0.966299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377012 0.000000 3 C 2.403906 1.352082 0.000000 4 C 3.570233 2.272660 1.339421 0.000000 5 C 4.008873 2.654416 2.381159 1.387640 0.000000 6 C 3.512964 2.349573 2.789588 2.387148 1.355013 7 C 2.235285 1.377526 2.407160 2.717048 2.338089 8 H 2.260484 2.050815 3.253884 3.732640 3.332808 9 H 4.369325 3.346991 3.868356 3.374486 2.128220 10 H 5.100245 3.747513 3.351937 2.140660 1.093895 11 H 4.482540 3.270805 2.094913 1.088983 2.135456 12 H 2.706238 2.143435 1.099664 2.145533 3.394432 13 C 1.509447 2.487887 3.069799 4.278384 4.848679 14 C 2.413425 2.924213 2.808254 4.027765 4.965204 15 C 3.426768 3.514776 3.016734 3.922602 4.889270 16 C 4.481822 4.392721 3.536391 4.241773 5.404924 17 C 4.766779 4.759631 3.856811 4.650304 5.958621 18 C 4.143059 4.396702 3.754777 4.798338 6.079524 19 C 2.966183 3.533397 3.291388 4.546363 5.652862 20 H 2.902691 3.726784 3.777492 5.082976 6.096331 21 H 4.863036 5.150661 4.529782 5.530594 6.837196 22 H 5.813557 5.715898 4.695582 5.311689 6.655611 23 H 5.353888 5.088015 4.117328 4.530370 5.627078 24 H 3.681885 3.661383 3.305820 4.003123 4.720449 25 H 2.276592 2.999932 3.609685 4.623419 4.984213 26 O 2.338901 3.633873 4.319115 5.592985 6.169654 27 H 2.367284 3.727335 4.666203 5.887157 6.288058 28 O 1.488664 2.405706 3.693412 4.657687 4.721313 29 H 2.018750 2.479903 3.811211 4.558678 4.357889 30 H 1.124842 2.180970 2.959051 4.199375 4.800759 6 7 8 9 10 6 C 0.000000 7 C 1.370707 0.000000 8 H 2.205870 1.080374 0.000000 9 H 1.090239 2.135959 2.591972 0.000000 10 H 2.126603 3.336918 4.265901 2.462042 0.000000 11 H 3.356723 3.799602 4.799729 4.248338 2.436433 12 H 3.888173 3.396156 4.116000 4.964079 4.274479 13 C 4.467926 3.273322 3.096101 5.270015 5.886544 14 C 4.997155 4.043275 4.208496 5.937425 5.929214 15 C 5.153975 4.482190 4.751676 6.051637 5.696124 16 C 5.952859 5.462286 5.899167 6.900105 6.079964 17 C 6.556537 6.008299 6.513179 7.584964 6.666041 18 C 6.490739 5.741586 6.174775 7.549603 6.924013 19 C 5.788176 4.832471 5.095216 6.803282 6.618768 20 H 6.071967 4.990761 5.157267 7.064605 7.117031 21 H 7.272828 6.524262 6.981410 8.349707 7.665998 22 H 7.391036 6.955818 7.525254 8.418962 7.254533 23 H 6.314298 6.022332 6.505590 7.195666 6.135646 24 H 4.896010 4.325372 4.495388 5.661098 5.454380 25 H 4.496931 3.394822 3.011174 5.137563 5.948723 26 O 5.680574 4.378539 4.012388 6.431940 7.234220 27 H 5.609033 4.248304 3.718868 6.263263 7.364235 28 O 3.825676 2.472757 1.916373 4.396503 5.772767 29 H 3.283334 2.020234 1.175996 3.678899 5.344124 30 H 4.401799 3.173562 3.233560 5.288862 5.888618 11 12 13 14 15 11 H 0.000000 12 H 2.464490 0.000000 13 C 5.028447 3.042419 0.000000 14 C 4.486710 2.278164 1.515670 0.000000 15 C 4.145052 2.494311 2.522481 1.364279 0.000000 16 C 4.120471 2.745541 3.760836 2.357293 1.361013 17 C 4.459207 2.821911 4.243778 2.736793 2.371446 18 C 4.834420 2.692238 3.757821 2.390513 2.745032 19 C 4.885423 2.454651 2.488530 1.374697 2.359488 20 H 5.540827 3.084374 2.677565 2.133824 3.343879 21 H 5.511166 3.468426 4.627435 3.381654 3.835869 22 H 4.921314 3.663793 5.335016 3.827260 3.350192 23 H 4.212267 3.460561 4.648031 3.353539 2.139945 24 H 4.286861 3.117719 2.725601 2.123842 1.093231 25 H 5.382584 3.752526 1.124509 2.227892 2.736703 26 O 6.340210 4.149711 1.441251 2.372556 3.552226 27 H 6.743637 4.679263 1.998883 3.217755 4.404477 28 O 5.674365 4.163050 2.375327 3.693805 4.709917 29 H 5.621315 4.479822 2.854850 4.189543 5.009476 30 H 5.016135 2.958221 2.030992 2.629905 3.870689 16 17 18 19 20 16 C 0.000000 17 C 1.367430 0.000000 18 C 2.359013 1.352863 0.000000 19 C 2.708428 2.349832 1.374317 0.000000 20 H 3.791003 3.325593 2.120700 1.082621 0.000000 21 H 3.350122 2.123349 1.091471 2.147032 2.454429 22 H 2.122148 1.091329 2.127254 3.347487 4.235937 23 H 1.093815 2.113988 3.333733 3.799846 4.882059 24 H 2.138038 3.365019 3.836841 3.349972 4.246197 25 H 4.092323 4.860155 4.611190 3.438133 3.745529 26 O 4.664639 4.905366 4.141745 2.786439 2.516461 27 H 5.559768 5.794187 4.969140 3.597790 3.151797 28 O 5.874325 6.209064 5.518004 4.251133 3.958025 29 H 6.212442 6.695319 6.148170 4.927906 4.768498 30 H 4.753789 4.728786 3.823084 2.638405 2.199089 21 22 23 24 25 21 H 0.000000 22 H 2.458431 0.000000 23 H 4.230914 2.413496 0.000000 24 H 4.928085 4.252987 2.483296 0.000000 25 H 5.560812 5.930349 4.805272 2.489497 0.000000 26 O 4.804699 5.964833 5.638680 3.883915 2.048811 27 H 5.563923 6.859011 6.520994 4.638334 2.456572 28 O 6.170148 7.269113 6.724155 4.780340 2.740377 29 H 6.872330 7.749654 6.958030 4.892269 2.913792 30 H 4.333653 5.736052 5.737042 4.373354 3.039174 26 27 28 29 30 26 O 0.000000 27 H 1.008440 0.000000 28 O 2.644305 2.080997 0.000000 29 H 3.363150 2.835188 0.942478 0.000000 30 H 2.249392 2.249614 1.930469 2.738880 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719300 1.266708 0.408848 2 6 0 -1.351759 0.044059 0.444721 3 6 0 -0.692968 -1.135131 0.504977 4 6 0 -1.462673 -2.225224 0.389656 5 6 0 -2.789459 -2.140901 -0.007929 6 6 0 -3.380697 -0.939549 -0.215900 7 6 0 -2.613347 0.189134 -0.089064 8 1 0 -2.748505 1.142292 -0.579401 9 1 0 -4.368798 -0.878669 -0.672596 10 1 0 -3.339777 -3.065725 -0.204032 11 1 0 -0.994935 -3.207223 0.442416 12 1 0 0.379976 -1.183808 0.740951 13 6 0 0.323584 1.520123 -0.652568 14 6 0 1.405159 0.482788 -0.425877 15 6 0 1.638982 -0.529242 -1.310399 16 6 0 2.493347 -1.534591 -0.976200 17 6 0 3.133379 -1.534693 0.232198 18 6 0 2.961563 -0.506853 1.094903 19 6 0 2.135524 0.531812 0.737720 20 1 0 1.995905 1.350957 1.431677 21 1 0 3.520538 -0.476464 2.031884 22 1 0 3.847624 -2.330360 0.450754 23 1 0 2.597096 -2.418861 -1.611601 24 1 0 1.062646 -0.569745 -2.238489 25 1 0 -0.004401 1.619743 -1.723559 26 8 0 0.896691 2.797304 -0.309696 27 1 0 0.144452 3.420502 -0.059272 28 8 0 -1.645758 2.428288 0.316506 29 1 0 -2.410040 2.196865 -0.184075 30 1 0 -0.177244 1.665114 1.310357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8023509 0.4970330 0.3465855 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1094.0566023068 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.04D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997858 -0.023117 0.012961 -0.059810 Ang= -7.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.893634042 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.9997 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1288049204 words. Actual scratch disk usage= 1272928820 words. GetIJB would need an additional 55865887 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049644342D+00 E2= -0.2941856221D+00 alpha-beta T2 = 0.5334411022D+00 E2= -0.1571142906D+01 beta-beta T2 = 0.1049644342D+00 E2= -0.2941856221D+00 ANorm= 0.1320367362D+01 E2 = -0.2159514151D+01 EUMP2 = -0.69005314819278D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.16D-03 Max=4.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.38D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.66D-04 Max=6.05D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-04 Max=3.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=8.54D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=3.41D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.46D-06 Max=3.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.09D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.15D-07 Max=6.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.67D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.13D-08 Max=3.08D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.79D-09 Max=2.43D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.28D-09 Max=7.80D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.87D-10 Max=3.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.68D-10 Max=9.93D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.11D-10 Max=1.63D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.28D-11 Max=6.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065930462 0.011933136 -0.120167490 2 6 -0.025300609 -0.009659317 0.029013656 3 6 0.036942904 0.014410570 -0.033164632 4 6 0.034049504 -0.012049685 0.050904318 5 6 0.031740397 0.003535352 0.029607951 6 6 -0.043876559 -0.010342453 0.016268350 7 6 0.012086456 0.000246522 0.021384629 8 1 0.001343197 0.006073892 0.047711255 9 1 0.001746158 0.002525690 0.000811693 10 1 -0.000730324 0.004307026 -0.003885026 11 1 0.000332808 0.001997215 0.002131666 12 1 -0.005891929 0.009284712 0.012430155 13 6 0.002171260 -0.014851012 -0.032200321 14 6 -0.036062219 -0.005123177 -0.014812964 15 6 -0.024363306 -0.019225497 0.024177910 16 6 0.022321854 -0.022993379 0.027919460 17 6 0.041670300 -0.017573327 0.006541997 18 6 0.003960092 0.022573193 -0.029375248 19 6 -0.005789663 0.024850441 -0.015964043 20 1 -0.003309963 -0.000032768 -0.002515920 21 1 -0.002744325 -0.000123092 0.001349642 22 1 -0.001284229 0.003636309 0.002469217 23 1 -0.004490979 -0.002737879 -0.004993906 24 1 0.002392597 -0.000272842 -0.002047268 25 1 0.013577843 0.015680172 0.009753131 26 8 -0.017043192 0.005530912 -0.008705629 27 1 0.021236612 -0.017081842 0.008910094 28 8 0.018242490 0.007554434 -0.045127107 29 1 -0.020378786 0.001816529 -0.001582571 30 1 0.013382075 -0.003889836 0.023157002 ------------------------------------------------------------------- Cartesian Forces: Max 0.120167490 RMS 0.023685454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175995259 RMS 0.026270953 Search for a local minimum. Step number 24 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 24 22 DE= 1.09D-01 DEPred=-8.04D-02 R=-1.36D+00 Trust test=-1.36D+00 RLast= 3.48D+00 DXMaxT set to 6.82D-01 ITU= -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00573 0.00737 0.00909 0.01184 Eigenvalues --- 0.01876 0.01961 0.02295 0.02782 0.02835 Eigenvalues --- 0.02853 0.02861 0.02863 0.02868 0.02873 Eigenvalues --- 0.02875 0.02882 0.02886 0.02891 0.02914 Eigenvalues --- 0.02948 0.03077 0.03242 0.03941 0.05143 Eigenvalues --- 0.06206 0.07553 0.08123 0.08821 0.14529 Eigenvalues --- 0.15188 0.15653 0.15755 0.15809 0.15862 Eigenvalues --- 0.15914 0.15938 0.15951 0.15981 0.15995 Eigenvalues --- 0.16473 0.18255 0.19195 0.21448 0.21594 Eigenvalues --- 0.21964 0.21993 0.22337 0.22503 0.23129 Eigenvalues --- 0.23567 0.25028 0.26723 0.30211 0.31655 Eigenvalues --- 0.31786 0.31979 0.32912 0.33216 0.33246 Eigenvalues --- 0.33252 0.33271 0.33300 0.33318 0.33374 Eigenvalues --- 0.33465 0.33562 0.40199 0.46720 0.48185 Eigenvalues --- 0.49999 0.50405 0.50553 0.51267 0.54714 Eigenvalues --- 0.55692 0.56457 0.56546 0.56718 0.56793 Eigenvalues --- 0.56977 0.57937 0.58644 0.73838 RFO step: Lambda=-1.09512276D-03 EMin= 3.18208695D-04 Quartic linear search produced a step of -0.97245. Iteration 1 RMS(Cart)= 0.26286291 RMS(Int)= 0.22620239 Iteration 2 RMS(Cart)= 0.16254278 RMS(Int)= 0.18218768 Iteration 3 RMS(Cart)= 0.12549399 RMS(Int)= 0.15001408 Iteration 4 RMS(Cart)= 0.03283282 RMS(Int)= 0.12211314 Iteration 5 RMS(Cart)= 0.02765031 RMS(Int)= 0.09438641 Iteration 6 RMS(Cart)= 0.02721622 RMS(Int)= 0.06666969 Iteration 7 RMS(Cart)= 0.02718379 RMS(Int)= 0.03898475 Iteration 8 RMS(Cart)= 0.02723151 RMS(Int)= 0.01154603 Iteration 9 RMS(Cart)= 0.01108502 RMS(Int)= 0.00142442 Iteration 10 RMS(Cart)= 0.00045172 RMS(Int)= 0.00134598 Iteration 11 RMS(Cart)= 0.00000050 RMS(Int)= 0.00134598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60218 0.17600 0.24139 -0.00744 0.23395 2.83612 R2 2.85244 0.03783 0.05585 -0.01725 0.03861 2.89105 R3 2.81317 0.00914 -0.10410 0.01568 -0.08842 2.72474 R4 2.12564 -0.01595 -0.04295 -0.00017 -0.04311 2.08253 R5 2.55507 0.06870 0.09231 -0.00917 0.08335 2.63842 R6 2.60315 0.07146 0.04421 0.00038 0.04457 2.64772 R7 2.53114 0.06317 0.10614 -0.00736 0.09900 2.63014 R8 2.07806 -0.01471 -0.01998 -0.00181 -0.02179 2.05628 R9 2.62226 0.00106 0.01979 -0.00725 0.01256 2.63482 R10 2.05788 0.00055 -0.00261 -0.00069 -0.00331 2.05457 R11 2.56060 0.03204 0.08017 -0.00710 0.07287 2.63348 R12 2.06716 -0.00402 -0.01189 -0.00102 -0.01291 2.05426 R13 2.59026 0.03379 0.05011 -0.00973 0.04015 2.63041 R14 2.06025 -0.00068 -0.00455 -0.00097 -0.00552 2.05473 R15 2.04161 -0.02217 0.01368 -0.00552 0.00816 2.04977 R16 2.86420 -0.00327 -0.02386 0.00022 -0.02363 2.84057 R17 2.12501 -0.01541 -0.03922 -0.00074 -0.03996 2.08506 R18 2.72357 -0.00291 -0.04404 0.02471 -0.01933 2.70424 R19 2.57811 0.03825 0.06958 -0.01098 0.05865 2.63677 R20 2.59780 0.02704 0.04594 0.00301 0.04911 2.64691 R21 2.57194 0.03575 0.06526 -0.00423 0.06093 2.63287 R22 2.06591 -0.00248 -0.00852 -0.00033 -0.00885 2.05706 R23 2.58407 0.03254 0.05790 -0.01028 0.04745 2.63152 R24 2.06701 -0.00344 -0.01137 -0.00077 -0.01214 2.05487 R25 2.55654 0.04956 0.08443 -0.00743 0.07694 2.63348 R26 2.06231 -0.00183 -0.00689 -0.00101 -0.00790 2.05441 R27 2.59708 0.02509 0.04274 -0.00792 0.03492 2.63200 R28 2.06258 -0.00247 -0.00672 -0.00125 -0.00797 2.05461 R29 2.04586 0.00280 0.00798 -0.00481 0.00316 2.04902 R30 1.90568 -0.02706 -0.06464 0.01633 -0.04831 1.85737 R31 1.78102 0.00840 0.05800 -0.00179 0.05621 1.83724 A1 2.07684 -0.00591 -0.12828 0.02585 -0.10048 1.97636 A2 1.99170 0.05829 -0.03397 0.03715 0.00246 1.99416 A3 2.11173 -0.02615 -0.18900 0.00959 -0.18228 1.92946 A4 1.82902 -0.03591 -0.01388 -0.03800 -0.04530 1.78372 A5 1.74281 0.01977 0.13319 -0.01989 0.12078 1.86358 A6 1.64411 -0.01807 0.29453 -0.03584 0.26331 1.90742 A7 2.15524 -0.05381 -0.05162 -0.01133 -0.06001 2.09523 A8 1.89340 0.12770 0.19824 0.00930 0.21043 2.10383 A9 2.15958 -0.06919 -0.07431 -0.00693 -0.07767 2.08191 A10 2.01081 0.03671 0.08804 0.00003 0.08940 2.10021 A11 2.12183 -0.01399 -0.03397 -0.00203 -0.03556 2.08628 A12 2.14497 -0.02332 -0.04883 0.00012 -0.04828 2.09670 A13 2.12312 0.00034 -0.02719 0.00102 -0.02474 2.09838 A14 2.07476 0.00282 0.01564 0.00100 0.01745 2.09221 A15 2.07072 -0.00202 0.02564 -0.00459 0.02185 2.09258 A16 2.11186 -0.00779 -0.02074 -0.00206 -0.02287 2.08899 A17 2.07260 0.00440 0.02371 -0.00196 0.02170 2.09430 A18 2.09733 0.00336 -0.00162 0.00423 0.00256 2.09989 A19 2.06188 0.01500 0.03513 0.00043 0.03621 2.09809 A20 2.10512 -0.00963 -0.01010 -0.00160 -0.01067 2.09445 A21 2.09457 -0.00509 -0.00404 -0.00096 -0.00397 2.09060 A22 2.05086 0.02641 0.04590 -0.00032 0.04772 2.09858 A23 1.96422 0.03072 0.11610 -0.00014 0.11817 2.08240 A24 2.23247 -0.05688 -0.12756 -0.00496 -0.13029 2.10218 A25 1.84726 0.03545 0.08698 0.00940 0.09617 1.94343 A26 2.07496 -0.02348 -0.21350 0.00744 -0.20545 1.86951 A27 1.82991 0.00417 0.07693 0.00007 0.07557 1.90547 A28 1.99458 -0.01173 -0.07353 -0.01001 -0.08182 1.91276 A29 1.86205 -0.01151 0.04089 0.00802 0.04808 1.91014 A30 1.83802 0.00737 0.09873 -0.01422 0.08423 1.92225 A31 2.13297 -0.00754 -0.03008 -0.00184 -0.03201 2.10096 A32 2.07295 0.00444 0.02030 0.00366 0.02385 2.09680 A33 2.07622 0.00315 0.00918 -0.00187 0.00751 2.08373 A34 2.09018 0.00289 0.00933 0.00301 0.01259 2.10277 A35 2.08006 0.00006 0.00835 -0.00343 0.00526 2.08532 A36 2.10834 -0.00275 -0.01321 -0.00038 -0.01326 2.09509 A37 2.10699 -0.00484 -0.01081 -0.00167 -0.01227 2.09472 A38 2.11072 -0.00086 -0.01980 0.00209 -0.01708 2.09364 A39 2.05883 0.00598 0.03705 -0.00170 0.03598 2.09481 A40 2.09905 -0.00285 -0.00959 0.00047 -0.00916 2.08989 A41 2.07528 0.00245 0.02151 -0.00314 0.01867 2.09396 A42 2.10520 0.00050 -0.00841 0.00209 -0.00600 2.09920 A43 2.07693 0.00482 0.02131 0.00316 0.02463 2.10156 A44 2.09849 -0.00069 -0.00429 -0.00011 -0.00426 2.09423 A45 2.10585 -0.00404 -0.01516 -0.00345 -0.01847 2.08738 A46 2.10874 -0.00296 -0.01145 -0.00434 -0.01509 2.09365 A47 2.09559 -0.00076 -0.01609 0.00179 -0.01398 2.08160 A48 2.07460 0.00394 0.03106 0.00168 0.03307 2.10767 A49 1.88608 -0.01763 -0.04639 -0.02705 -0.07344 1.81264 A50 1.92413 0.03274 -0.04227 -0.01181 -0.05408 1.87005 D1 0.94665 0.01603 0.75542 -0.00297 0.75210 1.69875 D2 -1.80055 0.01525 0.40844 0.02039 0.42961 -1.37094 D3 3.12146 0.01497 0.61070 0.00155 0.61006 -2.55166 D4 0.37426 0.01420 0.26371 0.02491 0.28757 0.66183 D5 -1.21994 0.01930 0.83781 -0.01020 0.82845 -0.39150 D6 2.31604 0.01852 0.49082 0.01316 0.50595 2.82199 D7 -1.05349 0.02091 -0.06126 0.05440 -0.00656 -1.06005 D8 1.21796 0.01873 -0.24153 0.05547 -0.18696 1.03100 D9 -3.01842 0.01765 -0.19411 0.04161 -0.15264 3.11212 D10 2.97796 -0.02210 0.07538 0.01763 0.09170 3.06966 D11 -1.03377 -0.02428 -0.10489 0.01870 -0.08870 -1.12247 D12 1.01303 -0.02537 -0.05747 0.00484 -0.05438 0.95865 D13 1.28407 -0.00126 -0.28829 0.06905 -0.21659 1.06748 D14 -2.72766 -0.00344 -0.46857 0.07012 -0.39699 -3.12465 D15 -0.68086 -0.00453 -0.42114 0.05627 -0.36268 -1.04353 D16 -0.57630 -0.00969 1.50196 0.19525 1.69870 1.12240 D17 1.72536 -0.00357 1.30902 0.22591 1.53846 -3.01936 D18 -2.78882 0.00731 1.55416 0.19013 1.73927 -1.04955 D19 -3.02331 -0.02990 -0.06352 -0.00226 -0.06659 -3.08990 D20 0.22840 -0.02266 -0.19049 0.01627 -0.17471 0.05369 D21 -0.33532 0.01434 0.34134 -0.02585 0.31602 -0.01930 D22 2.91638 0.02158 0.21437 -0.00732 0.20790 3.12429 D23 3.07635 -0.00538 0.01458 0.00230 0.01608 3.09243 D24 0.19560 0.00319 -0.26068 0.02246 -0.23717 -0.04157 D25 0.33035 -0.01059 -0.33397 0.02694 -0.30815 0.02219 D26 -2.55040 -0.00203 -0.60923 0.04710 -0.56141 -3.11181 D27 0.19829 -0.00215 -0.20342 0.01490 -0.18859 0.00970 D28 -3.12847 0.00480 -0.00936 -0.00175 -0.01079 -3.13925 D29 -3.05504 -0.00877 -0.07477 -0.00406 -0.07886 -3.13390 D30 -0.09862 -0.00182 0.11928 -0.02071 0.09895 0.00034 D31 -0.07163 0.00754 0.07292 -0.00420 0.06888 -0.00276 D32 3.01339 0.00700 0.12897 0.00024 0.12923 -3.14057 D33 -3.02847 0.00011 -0.12079 0.01185 -0.10851 -3.13699 D34 0.05655 -0.00043 -0.06473 0.01629 -0.04816 0.00839 D35 0.05706 -0.00139 -0.05624 0.00461 -0.05139 0.00567 D36 2.97681 -0.00053 0.16627 -0.00630 0.16008 3.13689 D37 -3.02717 -0.00087 -0.11307 0.00031 -0.11255 -3.13972 D38 -0.10742 -0.00001 0.10945 -0.01060 0.09892 -0.00850 D39 -0.17461 -0.00701 0.17535 -0.01538 0.15911 -0.01550 D40 2.66029 0.00090 0.49542 -0.03809 0.45813 3.11842 D41 -3.09575 -0.00725 -0.04580 -0.00445 -0.05099 3.13645 D42 -0.26085 0.00065 0.27426 -0.02716 0.24803 -0.01282 D43 1.95393 -0.00854 -0.34133 -0.00473 -0.34633 1.60760 D44 -1.13820 -0.00984 -0.32906 -0.00360 -0.33299 -1.47119 D45 -0.36308 0.00174 -0.07936 -0.01503 -0.09455 -0.45763 D46 2.82797 0.00044 -0.06708 -0.01390 -0.08121 2.74676 D47 -2.38686 0.00663 -0.18374 0.00278 -0.18044 -2.56730 D48 0.80419 0.00533 -0.17147 0.00391 -0.16710 0.63709 D49 -0.76064 0.01808 -0.06309 0.05568 -0.00698 -0.76762 D50 -2.71503 -0.01875 -0.22544 0.04186 -0.18378 -2.89881 D51 1.44210 -0.00313 -0.21825 0.05685 -0.16163 1.28047 D52 -2.98621 -0.00196 -0.09590 0.00878 -0.08725 -3.07346 D53 0.05322 0.00000 0.00924 -0.00013 0.00904 0.06226 D54 0.10583 -0.00063 -0.10780 0.00780 -0.10003 0.00581 D55 -3.13792 0.00134 -0.00266 -0.00111 -0.00374 3.14153 D56 2.94619 0.00292 0.14063 -0.01200 0.12853 3.07472 D57 -0.09519 0.00007 0.00584 -0.00193 0.00371 -0.09148 D58 -0.14758 0.00197 0.15392 -0.01090 0.14288 -0.00470 D59 3.09422 -0.00087 0.01913 -0.00083 0.01807 3.11229 D60 -0.01307 -0.00005 0.01524 -0.00125 0.01412 0.00105 D61 3.00231 0.00308 0.14662 -0.01352 0.13371 3.13602 D62 -3.05081 -0.00222 -0.09156 0.00799 -0.08382 -3.13464 D63 -0.03544 0.00091 0.03982 -0.00428 0.03576 0.00033 D64 -0.04149 0.00040 0.03470 -0.00233 0.03248 -0.00901 D65 -3.09198 -0.00088 -0.04600 0.00475 -0.04108 -3.13306 D66 -3.06053 -0.00219 -0.09314 0.00932 -0.08344 3.13921 D67 0.17217 -0.00347 -0.17385 0.01639 -0.15700 0.01517 D68 0.00100 0.00067 0.01022 -0.00122 0.00913 0.01013 D69 -3.07449 -0.00058 -0.05794 0.00580 -0.05226 -3.12675 D70 3.04991 0.00207 0.09246 -0.00869 0.08421 3.13412 D71 -0.02558 0.00082 0.02430 -0.00167 0.02282 -0.00276 D72 0.09403 -0.00183 -0.10507 0.00779 -0.09729 -0.00326 D73 3.13660 0.00072 0.02916 -0.00215 0.02671 -3.11987 D74 -3.11395 -0.00044 -0.03664 0.00087 -0.03559 3.13364 D75 -0.07138 0.00211 0.09759 -0.00907 0.08841 0.01703 Item Value Threshold Converged? Maximum Force 0.175995 0.000450 NO RMS Force 0.026271 0.000300 NO Maximum Displacement 2.555294 0.001800 NO RMS Displacement 0.526720 0.001200 NO Predicted change in Energy=-3.023792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425717 -0.043588 -0.193087 2 6 0 -0.008974 -0.051761 1.248681 3 6 0 1.263397 0.394358 1.611164 4 6 0 1.678500 0.332060 2.938169 5 6 0 0.830425 -0.187597 3.915285 6 6 0 -0.437613 -0.641998 3.558000 7 6 0 -0.854234 -0.584180 2.231116 8 1 0 -1.832110 -0.956530 1.945332 9 1 0 -1.101468 -1.052253 4.315131 10 1 0 1.158168 -0.233574 4.950747 11 1 0 2.670105 0.683549 3.212488 12 1 0 1.929227 0.793588 0.848717 13 6 0 -0.256658 -1.401121 -0.877954 14 6 0 1.179360 -1.845195 -0.865705 15 6 0 1.661980 -2.644264 0.171347 16 6 0 3.010442 -2.990071 0.228200 17 6 0 3.887867 -2.536858 -0.753581 18 6 0 3.409463 -1.746411 -1.796838 19 6 0 2.062409 -1.397477 -1.856511 20 1 0 1.680225 -0.799507 -2.676304 21 1 0 4.088347 -1.401848 -2.573054 22 1 0 4.938393 -2.813677 -0.712916 23 1 0 3.378394 -3.608950 1.043071 24 1 0 0.977027 -2.992982 0.942173 25 1 0 -0.872840 -2.125827 -0.318904 26 8 0 -0.714147 -1.305457 -2.230496 27 1 0 -1.555495 -0.802346 -2.159383 28 8 0 -1.825326 0.231687 -0.403598 29 1 0 -1.989363 1.137691 -0.091398 30 1 0 0.177584 0.679051 -0.766050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500811 0.000000 3 C 2.510024 1.396189 0.000000 4 C 3.791253 2.418524 1.391810 0.000000 5 C 4.298528 2.798896 2.415597 1.394284 0.000000 6 C 3.798538 2.421790 2.785254 2.410583 1.393576 7 C 2.520442 1.401112 2.413760 2.784629 2.414907 8 H 2.717396 2.151222 3.393926 3.869182 3.400157 9 H 4.668841 3.405532 3.872558 3.397141 2.154000 10 H 5.385518 3.885945 3.399733 2.154334 1.087065 11 H 4.659483 3.402159 2.150976 1.087233 2.153425 12 H 2.707763 2.152024 1.088135 2.154456 3.402047 13 C 1.529876 2.530749 3.424911 4.616442 5.062561 14 C 2.504890 3.016483 3.340290 4.411240 5.072204 15 C 3.354819 3.267080 3.386025 4.063752 4.554533 16 C 4.546035 4.334965 4.052051 4.489382 5.118684 17 C 5.013737 5.036877 4.590412 5.171170 6.055186 18 C 4.492242 4.881879 4.561027 5.453124 6.458304 19 C 3.284930 3.967845 3.984202 5.111520 6.024552 20 H 3.342570 4.337975 4.470060 5.727369 6.674252 21 H 5.280710 5.763370 5.358580 6.259982 7.361182 22 H 6.059479 5.996039 5.403557 5.818331 6.722494 23 H 5.358278 4.916313 4.563159 4.691758 5.142705 24 H 3.457663 3.117199 3.464626 3.941061 4.090363 25 H 2.133417 2.739586 3.826225 4.812386 4.958448 26 O 2.413823 3.764797 4.643102 5.926324 6.434745 27 H 2.391324 3.817067 4.857496 6.142526 6.555312 28 O 1.441873 2.471741 3.691333 4.842962 5.087393 29 H 1.962332 2.670682 3.745892 4.824991 5.075539 30 H 1.102028 2.151285 2.628913 4.011781 4.805431 6 7 8 9 10 6 C 0.000000 7 C 1.391954 0.000000 8 H 2.155053 1.084694 0.000000 9 H 1.087318 2.150194 2.481723 0.000000 10 H 2.157097 3.401334 4.300808 2.486000 0.000000 11 H 3.396227 3.871846 4.956358 4.295764 2.479639 12 H 3.873377 3.399548 4.291053 4.960672 4.298399 13 C 4.504076 3.269680 3.263534 5.272907 6.110536 14 C 4.861219 3.913562 4.214334 5.715943 6.035635 15 C 4.459460 3.849407 4.266631 5.228967 5.376608 16 C 5.337612 4.973500 5.525771 6.112769 5.773357 17 C 6.394529 5.933708 6.519180 7.265628 6.730210 18 C 6.685358 5.979491 6.488594 7.628009 7.272339 19 C 6.011471 5.086940 5.460378 6.943952 6.964990 20 H 6.586091 5.527443 5.806951 7.528736 7.665815 21 H 7.658428 6.941019 7.460961 8.631541 8.158333 22 H 7.201274 6.869680 7.506996 8.053805 7.281765 23 H 5.448814 5.336274 5.915975 6.108374 5.620720 24 H 3.790895 3.288954 3.611747 4.411736 4.869888 25 H 4.173914 2.979870 2.722907 4.762260 5.956075 26 O 5.832953 4.521709 4.336950 6.561964 7.498316 27 H 5.827850 4.451499 4.116913 6.495223 7.631606 28 O 4.287579 2.924103 2.632371 4.943569 6.147090 29 H 4.346646 3.106031 2.925535 5.000171 6.100044 30 H 4.563008 3.412243 3.750412 5.518314 5.871643 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 C 5.444585 3.546298 0.000000 14 C 5.024791 3.234921 1.503164 0.000000 15 C 4.619437 3.514125 2.515474 1.395318 0.000000 16 C 4.745239 3.983735 3.797668 2.420791 1.393256 17 C 5.252015 4.182762 4.299123 2.797674 2.412799 18 C 5.616467 3.954954 3.795263 2.418704 2.780933 19 C 5.513140 3.483786 2.517074 1.400686 2.413924 20 H 6.152820 3.876304 2.710631 2.150022 3.393019 21 H 6.311323 4.603288 4.663951 3.402029 3.868151 22 H 5.725776 4.950367 5.386196 3.884794 3.397867 23 H 4.861439 4.638986 4.666738 3.404410 2.153275 24 H 4.640875 3.905577 2.714565 2.150995 1.088549 25 H 5.737227 4.211638 1.103365 2.142258 2.633331 26 O 6.710840 4.568913 1.431020 2.395692 3.634176 27 H 6.994324 4.872264 1.920304 3.200088 4.379167 28 O 5.786982 3.997586 2.313394 3.681728 4.556640 29 H 5.729969 4.044449 3.172774 4.420177 5.263509 30 H 4.694831 2.385130 2.127957 2.717591 3.758533 16 17 18 19 20 16 C 0.000000 17 C 1.392541 0.000000 18 C 2.409707 1.393579 0.000000 19 C 2.789470 2.418045 1.392793 0.000000 20 H 3.873524 3.404252 2.158785 1.084294 0.000000 21 H 3.395786 2.153816 1.087253 2.148925 2.484457 22 H 2.152628 1.087146 2.156749 3.403632 4.304350 23 H 1.087389 2.153346 3.396336 3.876855 4.960896 24 H 2.155120 3.399503 3.869480 3.399460 4.289429 25 H 4.015733 4.798147 4.546027 3.392699 3.719489 26 O 4.770290 4.987600 4.169731 2.803140 2.487518 27 H 5.597720 5.883451 5.066903 3.679013 3.276751 28 O 5.844959 6.358294 5.766890 4.458656 4.303190 29 H 6.491425 6.962946 6.354045 5.095052 4.888798 30 H 4.740893 4.910033 4.170184 3.008927 2.844844 21 22 23 24 25 21 H 0.000000 22 H 2.485147 0.000000 23 H 4.295544 2.479827 0.000000 24 H 4.956698 4.296963 2.481161 0.000000 25 H 5.497155 5.865049 4.704000 2.400892 0.000000 26 O 4.815660 6.043921 5.724614 3.971605 2.086235 27 H 5.690649 6.950417 6.517360 4.564231 2.367484 28 O 6.507420 7.424137 6.627371 4.479149 2.544067 29 H 7.038923 7.999586 7.254683 5.189431 3.456722 30 H 4.784294 5.904851 5.648455 4.128070 3.028311 26 27 28 29 30 26 O 0.000000 27 H 0.982876 0.000000 28 O 2.633456 2.055435 0.000000 29 H 3.488680 2.868544 0.972224 0.000000 30 H 2.622605 2.671980 2.084024 2.315419 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535569 1.517921 0.506562 2 6 0 -1.452422 0.338255 0.364435 3 6 0 -1.276806 -0.785257 1.174511 4 6 0 -2.084183 -1.906381 1.006110 5 6 0 -3.068179 -1.920818 0.018399 6 6 0 -3.242552 -0.805383 -0.798577 7 6 0 -2.434309 0.315985 -0.634823 8 1 0 -2.552402 1.177968 -1.282588 9 1 0 -4.005434 -0.812792 -1.573313 10 1 0 -3.697284 -2.798122 -0.109174 11 1 0 -1.942388 -2.776401 1.642533 12 1 0 -0.504587 -0.778402 1.941107 13 6 0 0.601042 1.525807 -0.517436 14 6 0 1.470870 0.307727 -0.378938 15 6 0 1.204541 -0.838433 -1.128804 16 6 0 1.958742 -1.995173 -0.943614 17 6 0 2.986251 -2.013899 -0.003909 18 6 0 3.262801 -0.869054 0.741014 19 6 0 2.510305 0.288860 0.559752 20 1 0 2.733368 1.188867 1.121823 21 1 0 4.073093 -0.874929 1.465937 22 1 0 3.579478 -2.914366 0.134398 23 1 0 1.740468 -2.885201 -1.528953 24 1 0 0.397045 -0.825430 -1.858680 25 1 0 0.136450 1.536861 -1.518160 26 8 0 1.394675 2.701701 -0.329719 27 1 0 0.731182 3.416416 -0.207226 28 8 0 -1.168128 2.791754 0.269462 29 1 0 -1.838862 2.912176 0.962884 30 1 0 -0.065689 1.524770 1.503373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7247409 0.4730904 0.3293107 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1476182271 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000299 0.001163 0.004305 Ang= 0.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996933 0.023460 -0.007055 0.074330 Ang= 8.98 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017057421 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270912820 words. Actual scratch disk usage= 1255804212 words. GetIJB would need an additional 55825241 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1047109576D+00 E2= -0.2896921501D+00 alpha-beta T2 = 0.5380517545D+00 E2= -0.1565203278D+01 beta-beta T2 = 0.1047109576D+00 E2= -0.2896921501D+00 ANorm= 0.1321920448D+01 E2 = -0.2144587578D+01 EUMP2 = -0.69016164499884D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=4.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.04D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=3.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.18D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-05 Max=6.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.24D-06 Max=2.09D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.47D-06 Max=4.67D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.43D-07 Max=1.49D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.74D-07 Max=4.02D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.73D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.81D-08 Max=5.20D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.12D-09 Max=1.80D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.08D-09 Max=7.96D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.10D-10 Max=1.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.34D-10 Max=8.91D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.88D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.59D-11 Max=7.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002296361 0.000331892 -0.008141475 2 6 -0.003903505 -0.001462601 -0.000313636 3 6 0.001461220 0.002069904 -0.001909965 4 6 0.003103250 0.000562429 0.001585974 5 6 0.001504839 0.000479067 0.001976870 6 6 -0.001888543 -0.001635189 0.002401558 7 6 0.000112036 -0.000467585 -0.003506064 8 1 -0.002587797 0.000892780 -0.000608193 9 1 -0.000225896 -0.000169315 0.000167301 10 1 -0.000219344 -0.000028046 0.000304957 11 1 0.000282752 0.000157402 -0.000191641 12 1 0.000405998 0.000215848 -0.000271103 13 6 0.001364297 -0.006167693 -0.003959689 14 6 -0.001058976 0.002533958 -0.003384033 15 6 -0.001511511 -0.001116760 0.003285007 16 6 0.000128610 -0.001210437 0.002642761 17 6 0.003179470 -0.001183937 0.000049140 18 6 0.001340927 0.001195054 -0.003128284 19 6 -0.001908785 0.000185543 0.001628984 20 1 -0.000854389 0.000742956 -0.001129205 21 1 0.000431385 0.000107866 -0.000263165 22 1 0.000417257 0.000290961 -0.000151256 23 1 -0.000298851 -0.000389617 0.000087316 24 1 0.000035915 -0.000287504 0.000204391 25 1 -0.000180162 0.000300977 0.000275889 26 8 -0.001610708 0.003039156 0.005304436 27 1 0.004368619 -0.002688953 -0.000792882 28 8 0.001217015 0.002098912 0.005866396 29 1 -0.001448828 0.001414166 0.000775265 30 1 0.000640064 0.000188767 0.001194344 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141475 RMS 0.002099814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007980281 RMS 0.001583419 Search for a local minimum. Step number 25 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 25 22 DE= 4.02D-04 DEPred=-3.02D-03 R=-1.33D-01 Trust test=-1.33D-01 RLast= 3.85D-01 DXMaxT set to 3.41D-01 ITU= -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61416. Iteration 1 RMS(Cart)= 0.04233273 RMS(Int)= 0.00076851 Iteration 2 RMS(Cart)= 0.00108279 RMS(Int)= 0.00004231 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83612 -0.00090 0.00877 0.00000 0.00877 2.84489 R2 2.89105 0.00425 0.01157 0.00000 0.01157 2.90261 R3 2.72474 -0.00007 -0.01144 0.00000 -0.01144 2.71331 R4 2.08253 -0.00015 -0.00064 0.00000 -0.00064 2.08189 R5 2.63842 0.00365 0.00711 0.00000 0.00711 2.64553 R6 2.64772 -0.00001 0.00055 0.00000 0.00055 2.64826 R7 2.63014 0.00328 0.00623 0.00000 0.00623 2.63637 R8 2.05628 0.00052 0.00076 0.00000 0.00076 2.05704 R9 2.63482 0.00288 0.00479 0.00000 0.00479 2.63960 R10 2.05457 0.00026 0.00038 0.00000 0.00038 2.05495 R11 2.63348 0.00380 0.00588 0.00000 0.00588 2.63935 R12 2.05426 0.00023 0.00042 0.00000 0.00042 2.05468 R13 2.63041 0.00347 0.00698 0.00000 0.00698 2.63740 R14 2.05473 0.00032 0.00052 0.00000 0.00052 2.05525 R15 2.04977 0.00219 0.00363 0.00000 0.00363 2.05340 R16 2.84057 -0.00035 -0.00055 0.00000 -0.00055 2.84002 R17 2.08506 0.00004 -0.00023 0.00000 -0.00023 2.08483 R18 2.70424 -0.00512 -0.01594 0.00000 -0.01594 2.68829 R19 2.63677 0.00387 0.00792 0.00000 0.00792 2.64469 R20 2.64691 0.00015 -0.00115 0.00000 -0.00114 2.64577 R21 2.63287 0.00245 0.00379 0.00000 0.00379 2.63667 R22 2.05706 0.00021 0.00005 0.00000 0.00005 2.05711 R23 2.63152 0.00404 0.00742 0.00000 0.00742 2.63894 R24 2.05487 0.00019 0.00028 0.00000 0.00028 2.05514 R25 2.63348 0.00359 0.00607 0.00000 0.00607 2.63955 R26 2.05441 0.00032 0.00050 0.00000 0.00050 2.05491 R27 2.63200 0.00285 0.00555 0.00000 0.00555 2.63755 R28 2.05461 0.00049 0.00065 0.00000 0.00065 2.05526 R29 2.04902 0.00156 0.00309 0.00000 0.00309 2.05211 R30 1.85737 -0.00517 -0.01115 0.00000 -0.01115 1.84621 R31 1.83724 0.00181 0.00211 0.00000 0.00211 1.83935 A1 1.97636 -0.00301 -0.01930 0.00000 -0.01930 1.95705 A2 1.99416 -0.00600 -0.02297 0.00000 -0.02304 1.97113 A3 1.92946 0.00161 -0.00742 0.00000 -0.00750 1.92195 A4 1.78372 0.00798 0.01905 0.00000 0.01929 1.80301 A5 1.86358 -0.00037 0.00994 0.00000 0.01016 1.87375 A6 1.90742 0.00045 0.02430 0.00000 0.02449 1.93191 A7 2.09523 0.00116 0.00426 0.00000 0.00429 2.09952 A8 2.10383 -0.00234 -0.00404 0.00000 -0.00400 2.09983 A9 2.08191 0.00120 0.00077 0.00000 0.00082 2.08273 A10 2.10021 -0.00033 0.00069 0.00000 0.00072 2.10093 A11 2.08628 0.00030 0.00039 0.00000 0.00040 2.08668 A12 2.09670 0.00003 -0.00119 0.00000 -0.00117 2.09552 A13 2.09838 -0.00068 -0.00198 0.00000 -0.00196 2.09642 A14 2.09221 0.00006 -0.00084 0.00000 -0.00082 2.09139 A15 2.09258 0.00062 0.00277 0.00000 0.00279 2.09536 A16 2.08899 0.00029 0.00095 0.00000 0.00095 2.08994 A17 2.09430 0.00014 0.00165 0.00000 0.00165 2.09595 A18 2.09989 -0.00044 -0.00260 0.00000 -0.00260 2.09729 A19 2.09809 -0.00016 -0.00005 0.00000 -0.00004 2.09805 A20 2.09445 0.00015 0.00017 0.00000 0.00018 2.09464 A21 2.09060 0.00001 -0.00011 0.00000 -0.00010 2.09050 A22 2.09858 -0.00032 -0.00032 0.00000 -0.00028 2.09830 A23 2.08240 -0.00017 0.00074 0.00000 0.00077 2.08317 A24 2.10218 0.00049 -0.00054 0.00000 -0.00051 2.10167 A25 1.94343 -0.00086 -0.00413 0.00000 -0.00412 1.93930 A26 1.86951 -0.00003 -0.00866 0.00000 -0.00866 1.86085 A27 1.90547 0.00045 0.00217 0.00000 0.00218 1.90765 A28 1.91276 0.00070 0.00381 0.00000 0.00383 1.91660 A29 1.91014 -0.00066 -0.00371 0.00000 -0.00370 1.90643 A30 1.92225 0.00044 0.01062 0.00000 0.01062 1.93287 A31 2.10096 0.00031 0.00066 0.00000 0.00066 2.10162 A32 2.09680 -0.00096 -0.00183 0.00000 -0.00183 2.09497 A33 2.08373 0.00065 0.00118 0.00000 0.00119 2.08492 A34 2.10277 -0.00054 -0.00184 0.00000 -0.00184 2.10093 A35 2.08532 0.00053 0.00204 0.00000 0.00205 2.08737 A36 2.09509 0.00001 -0.00020 0.00000 -0.00020 2.09489 A37 2.09472 -0.00005 0.00070 0.00000 0.00071 2.09543 A38 2.09364 -0.00031 -0.00202 0.00000 -0.00201 2.09163 A39 2.09481 0.00036 0.00130 0.00000 0.00131 2.09612 A40 2.08989 -0.00021 -0.00043 0.00000 -0.00043 2.08946 A41 2.09396 0.00046 0.00212 0.00000 0.00212 2.09608 A42 2.09920 -0.00025 -0.00162 0.00000 -0.00162 2.09758 A43 2.10156 -0.00050 -0.00167 0.00000 -0.00167 2.09989 A44 2.09423 0.00009 -0.00009 0.00000 -0.00009 2.09414 A45 2.08738 0.00041 0.00177 0.00000 0.00177 2.08915 A46 2.09365 0.00066 0.00204 0.00000 0.00205 2.09569 A47 2.08160 -0.00064 -0.00158 0.00000 -0.00157 2.08003 A48 2.10767 -0.00002 -0.00070 0.00000 -0.00069 2.10698 A49 1.81264 0.00079 0.01581 0.00000 0.01581 1.82845 A50 1.87005 0.00198 0.00652 0.00000 0.00652 1.87657 D1 1.69875 -0.00203 0.01518 0.00000 0.01525 1.71400 D2 -1.37094 -0.00225 -0.00589 0.00000 -0.00584 -1.37678 D3 -2.55166 0.00199 0.01101 0.00000 0.01095 -2.54071 D4 0.66183 0.00177 -0.01007 0.00000 -0.01014 0.65170 D5 -0.39150 -0.00066 0.02033 0.00000 0.02033 -0.37116 D6 2.82199 -0.00087 -0.00075 0.00000 -0.00075 2.82125 D7 -1.06005 -0.00154 -0.03466 0.00000 -0.03463 -1.09469 D8 1.03100 -0.00121 -0.03772 0.00000 -0.03771 0.99329 D9 3.11212 -0.00046 -0.02884 0.00000 -0.02882 3.08330 D10 3.06966 0.00214 -0.00871 0.00000 -0.00879 3.06088 D11 -1.12247 0.00248 -0.01177 0.00000 -0.01186 -1.13433 D12 0.95865 0.00323 -0.00290 0.00000 -0.00297 0.95568 D13 1.06748 -0.00166 -0.04905 0.00000 -0.04899 1.01849 D14 -3.12465 -0.00132 -0.05211 0.00000 -0.05206 3.10647 D15 -1.04353 -0.00057 -0.04323 0.00000 -0.04317 -1.08671 D16 1.12240 -0.00041 -0.09470 0.00000 -0.09469 1.02771 D17 -3.01936 -0.00200 -0.11814 0.00000 -0.11797 -3.13733 D18 -1.04955 0.00152 -0.08665 0.00000 -0.08683 -1.13638 D19 -3.08990 0.00030 0.00078 0.00000 0.00080 -3.08909 D20 0.05369 0.00005 -0.01301 0.00000 -0.01298 0.04071 D21 -0.01930 0.00037 0.02149 0.00000 0.02148 0.00218 D22 3.12429 0.00012 0.00770 0.00000 0.00769 3.13198 D23 3.09243 -0.00013 -0.00067 0.00000 -0.00065 3.09179 D24 -0.04157 -0.00076 -0.01897 0.00000 -0.01895 -0.06052 D25 0.02219 -0.00035 -0.02167 0.00000 -0.02167 0.00052 D26 -3.11181 -0.00097 -0.03997 0.00000 -0.03997 3.13140 D27 0.00970 -0.00020 -0.01264 0.00000 -0.01265 -0.00294 D28 -3.13925 -0.00013 0.00071 0.00000 0.00072 -3.13853 D29 -3.13390 0.00004 0.00121 0.00000 0.00121 -3.13268 D30 0.00034 0.00012 0.01456 0.00000 0.01457 0.01491 D31 -0.00276 -0.00002 0.00375 0.00000 0.00374 0.00099 D32 -3.14057 0.00013 0.00209 0.00000 0.00208 -3.13848 D33 -3.13699 -0.00009 -0.00964 0.00000 -0.00963 3.13657 D34 0.00839 0.00006 -0.01130 0.00000 -0.01129 -0.00290 D35 0.00567 0.00004 -0.00396 0.00000 -0.00396 0.00171 D36 3.13689 0.00027 0.00670 0.00000 0.00670 -3.13960 D37 -3.13972 -0.00011 -0.00229 0.00000 -0.00229 3.14118 D38 -0.00850 0.00012 0.00837 0.00000 0.00837 -0.00013 D39 -0.01550 0.00015 0.01303 0.00000 0.01303 -0.00247 D40 3.11842 0.00078 0.03152 0.00000 0.03153 -3.13324 D41 3.13645 -0.00008 0.00239 0.00000 0.00239 3.13884 D42 -0.01282 0.00055 0.02088 0.00000 0.02089 0.00807 D43 1.60760 -0.00001 -0.00287 0.00000 -0.00286 1.60474 D44 -1.47119 0.00001 -0.00331 0.00000 -0.00330 -1.47450 D45 -0.45763 0.00012 0.00795 0.00000 0.00794 -0.44969 D46 2.74676 0.00013 0.00751 0.00000 0.00750 2.75426 D47 -2.56730 -0.00045 -0.00522 0.00000 -0.00523 -2.57252 D48 0.63709 -0.00043 -0.00566 0.00000 -0.00567 0.63142 D49 -0.76762 -0.00057 -0.03556 0.00000 -0.03555 -0.80318 D50 -2.89881 0.00063 -0.02951 0.00000 -0.02951 -2.92832 D51 1.28047 -0.00009 -0.03857 0.00000 -0.03858 1.24189 D52 -3.07346 -0.00006 -0.00698 0.00000 -0.00698 -3.08044 D53 0.06226 0.00009 0.00028 0.00000 0.00028 0.06254 D54 0.00581 -0.00013 -0.00665 0.00000 -0.00665 -0.00085 D55 3.14153 0.00002 0.00061 0.00000 0.00061 -3.14105 D56 3.07472 0.00018 0.00987 0.00000 0.00987 3.08459 D57 -0.09148 -0.00003 0.00141 0.00000 0.00140 -0.09008 D58 -0.00470 0.00020 0.00946 0.00000 0.00945 0.00475 D59 3.11229 0.00000 0.00099 0.00000 0.00098 3.11327 D60 0.00105 0.00000 0.00096 0.00000 0.00096 0.00201 D61 3.13602 0.00019 0.01048 0.00000 0.01049 -3.13668 D62 -3.13464 -0.00015 -0.00634 0.00000 -0.00635 -3.14098 D63 0.00033 0.00004 0.00318 0.00000 0.00319 0.00351 D64 -0.00901 0.00006 0.00197 0.00000 0.00197 -0.00704 D65 -3.13306 -0.00003 -0.00382 0.00000 -0.00382 -3.13688 D66 3.13921 -0.00013 -0.00758 0.00000 -0.00757 3.13164 D67 0.01517 -0.00022 -0.01337 0.00000 -0.01336 0.00181 D68 0.01013 0.00002 0.00084 0.00000 0.00085 0.01098 D69 -3.12675 -0.00005 -0.00450 0.00000 -0.00450 -3.13125 D70 3.13412 0.00012 0.00667 0.00000 0.00668 3.14081 D71 -0.00276 0.00005 0.00133 0.00000 0.00133 -0.00143 D72 -0.00326 -0.00015 -0.00660 0.00000 -0.00661 -0.00986 D73 -3.11987 0.00006 0.00201 0.00000 0.00201 -3.11787 D74 3.13364 -0.00008 -0.00128 0.00000 -0.00128 3.13237 D75 0.01703 0.00013 0.00734 0.00000 0.00733 0.02436 Item Value Threshold Converged? Maximum Force 0.007980 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.176777 0.001800 NO RMS Displacement 0.042413 0.001200 NO Predicted change in Energy=-2.657229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407630 -0.030088 -0.205843 2 6 0 -0.005089 -0.049568 1.244662 3 6 0 1.267863 0.387270 1.630194 4 6 0 1.665280 0.311572 2.965355 5 6 0 0.791924 -0.198623 3.928709 6 6 0 -0.480061 -0.633681 3.549887 7 6 0 -0.877968 -0.561611 2.214104 8 1 0 -1.869571 -0.891924 1.916875 9 1 0 -1.164277 -1.029964 4.296655 10 1 0 1.101048 -0.254731 4.969617 11 1 0 2.655071 0.656072 3.255439 12 1 0 1.952140 0.777283 0.878813 13 6 0 -0.248306 -1.406308 -0.869104 14 6 0 1.189197 -1.844724 -0.867826 15 6 0 1.692439 -2.620308 0.182815 16 6 0 3.043774 -2.965619 0.220415 17 6 0 3.904040 -2.535654 -0.792102 18 6 0 3.403945 -1.766534 -1.845374 19 6 0 2.053448 -1.416047 -1.882486 20 1 0 1.653122 -0.836954 -2.709310 21 1 0 4.068122 -1.437464 -2.641270 22 1 0 4.956438 -2.808103 -0.765718 23 1 0 3.424680 -3.572517 1.038533 24 1 0 1.022404 -2.955273 0.972659 25 1 0 -0.855411 -2.113339 -0.278617 26 8 0 -0.716345 -1.338661 -2.210785 27 1 0 -1.569375 -0.865889 -2.153325 28 8 0 -1.798837 0.269529 -0.396505 29 1 0 -1.968143 1.141195 0.002148 30 1 0 0.223445 0.679176 -0.764773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505451 0.000000 3 C 2.520416 1.399953 0.000000 4 C 3.803970 2.425147 1.395108 0.000000 5 C 4.308348 2.803847 2.419290 1.396817 0.000000 6 C 3.804613 2.425046 2.789767 2.416126 1.396685 7 C 2.521880 1.401401 2.417833 2.791941 2.420779 8 H 2.717713 2.153538 3.400296 3.878515 3.407594 9 H 4.673838 3.408747 3.877354 3.402715 2.157136 10 H 5.395550 3.891134 3.404664 2.157804 1.087287 11 H 4.672411 3.408460 2.153607 1.087435 2.157571 12 H 2.719714 2.155985 1.088539 2.157043 3.405930 13 C 1.535996 2.523471 3.429603 4.616926 5.055650 14 C 2.506189 3.018527 3.350834 4.423748 5.086671 15 C 3.357169 3.258500 3.364624 4.042176 4.550517 16 C 4.550960 4.341428 4.047616 4.491650 5.145730 17 C 5.021162 5.060663 4.621734 5.218929 6.118254 18 C 4.497934 4.910988 4.613164 5.521285 6.528478 19 C 3.284649 3.985460 4.025918 5.161095 6.069889 20 H 3.341418 4.359303 4.525311 5.789739 6.724018 21 H 5.286243 5.798083 5.423698 6.345630 7.445322 22 H 6.066635 6.022282 5.436578 5.872393 6.796338 23 H 5.365062 4.921075 4.547729 4.679132 5.164077 24 H 3.462741 3.094002 3.415435 3.880258 4.048515 25 H 2.132074 2.702328 3.795378 4.770475 4.907285 26 O 2.414014 3.756030 4.655001 5.931934 6.424014 27 H 2.416796 3.828797 4.892376 6.168492 6.558363 28 O 1.435820 2.452098 3.677774 4.827420 5.063466 29 H 1.962234 2.610621 3.700091 4.761369 4.983068 30 H 1.101687 2.149680 2.629046 4.015953 4.808584 6 7 8 9 10 6 C 0.000000 7 C 1.395650 0.000000 8 H 2.159665 1.086613 0.000000 9 H 1.087591 2.153682 2.485930 0.000000 10 H 2.158505 3.406395 4.306951 2.487079 0.000000 11 H 3.402824 3.879368 4.965926 4.302821 2.486555 12 H 3.878280 3.403697 4.297592 4.965868 4.303962 13 C 4.492009 3.258245 3.264165 5.259820 6.102258 14 C 4.875370 3.926556 4.244814 5.733632 6.050751 15 C 4.472540 3.869284 4.322289 5.254874 5.372073 16 C 5.379659 5.013393 5.596351 6.170104 5.803276 17 C 6.456834 5.983454 6.585969 7.338283 6.801233 18 C 6.743715 6.022124 6.536775 7.689974 7.350713 19 C 6.044951 5.109335 5.486339 6.977435 7.014772 20 H 6.615839 5.542764 5.814978 7.553710 7.720730 21 H 7.724148 6.986099 7.505364 8.699360 8.253968 22 H 7.273793 6.925775 7.580398 8.139567 7.367347 23 H 5.494603 5.381478 5.998847 6.175635 5.644501 24 H 3.780118 3.298821 3.675931 4.420107 4.824395 25 H 4.121616 2.936329 2.709347 4.711923 5.901366 26 O 5.808457 4.495506 4.308954 6.530139 7.485719 27 H 5.810951 4.432276 4.081339 6.464771 7.631578 28 O 4.257812 2.890341 2.589537 4.910916 6.122046 29 H 4.236865 2.996795 2.794542 4.878824 6.003690 30 H 4.564516 3.409747 3.747040 5.519510 5.875849 11 12 13 14 15 11 H 0.000000 12 H 2.481361 0.000000 13 C 5.449299 3.558826 0.000000 14 C 5.040246 3.241566 1.502872 0.000000 15 C 4.593729 3.477856 2.519289 1.399510 0.000000 16 C 4.741214 3.954045 3.802143 2.424898 1.395263 17 C 5.303737 4.192544 4.303873 2.802408 2.418431 18 C 5.696325 3.999992 3.797604 2.422152 2.787783 19 C 5.572602 3.527851 2.514976 1.400081 2.417858 20 H 6.229868 3.945858 2.706648 2.149858 3.397982 21 H 6.414887 4.666205 4.666164 3.405756 3.875364 22 H 5.785024 4.958355 5.391203 3.889811 3.404214 23 H 4.836108 4.595068 4.671442 3.408352 2.153977 24 H 4.573675 3.847752 2.721413 2.156044 1.088578 25 H 5.699357 4.192575 1.103243 2.144701 2.638461 26 O 6.724954 4.598222 1.422584 2.385525 3.629625 27 H 7.029725 4.928990 1.920026 3.196928 4.378923 28 O 5.772643 3.994256 2.331508 3.690604 4.569002 29 H 5.673918 4.033558 3.194792 4.431858 5.251800 30 H 4.698451 2.387338 2.140719 2.704324 3.733960 16 17 18 19 20 16 C 0.000000 17 C 1.396467 0.000000 18 C 2.415577 1.396789 0.000000 19 C 2.793584 2.422220 1.395730 0.000000 20 H 3.879229 3.409971 2.162380 1.085932 0.000000 21 H 3.402027 2.156934 1.087598 2.152934 2.489472 22 H 2.157673 1.087412 2.158878 3.407689 4.309858 23 H 1.087535 2.157799 3.402782 3.881108 4.966694 24 H 2.156829 3.405039 3.876357 3.403545 4.294412 25 H 4.022320 4.805662 4.551606 3.394123 3.718892 26 O 4.764055 4.979298 4.158532 2.790255 2.472774 27 H 5.596843 5.882118 5.063587 3.674353 3.270236 28 O 5.856420 6.367759 5.771804 4.459754 4.299929 29 H 6.483276 6.973707 6.381814 5.124892 4.937472 30 H 4.712683 4.886988 4.155090 2.998024 2.850236 21 22 23 24 25 21 H 0.000000 22 H 2.487057 0.000000 23 H 4.302723 2.487153 0.000000 24 H 4.963932 4.303514 2.481182 0.000000 25 H 5.502737 5.873462 4.709912 2.408471 0.000000 26 O 4.804811 6.035557 5.718066 3.971271 2.086321 27 H 5.687369 6.948661 6.515703 4.566686 2.362288 28 O 6.509532 7.432488 6.641219 4.498151 2.565543 29 H 7.076273 8.008520 7.237107 5.163944 3.450941 30 H 4.773148 5.878974 5.619316 4.106851 3.032890 26 27 28 29 30 26 O 0.000000 27 H 0.976973 0.000000 28 O 2.655123 2.104339 0.000000 29 H 3.551585 2.972115 0.973340 0.000000 30 H 2.654397 2.743995 2.095963 2.367423 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531832 1.510467 0.526796 2 6 0 -1.451371 0.328893 0.369592 3 6 0 -1.281533 -0.809129 1.167043 4 6 0 -2.092495 -1.928850 0.980244 5 6 0 -3.083773 -1.919970 -0.003823 6 6 0 -3.259025 -0.786355 -0.800649 7 6 0 -2.446442 0.333419 -0.617191 8 1 0 -2.584949 1.219996 -1.229991 9 1 0 -4.030741 -0.773999 -1.566909 10 1 0 -3.717470 -2.791805 -0.147092 11 1 0 -1.954744 -2.807022 1.606625 12 1 0 -0.503810 -0.819993 1.928584 13 6 0 0.588243 1.515879 -0.524244 14 6 0 1.472808 0.309622 -0.378948 15 6 0 1.202807 -0.858124 -1.101513 16 6 0 1.980568 -2.000868 -0.911816 17 6 0 3.034122 -1.985730 0.004651 18 6 0 3.310206 -0.820119 0.723086 19 6 0 2.530511 0.322680 0.538287 20 1 0 2.752769 1.238977 1.077035 21 1 0 4.135737 -0.800547 1.430889 22 1 0 3.643428 -2.874634 0.149777 23 1 0 1.765974 -2.902198 -1.481277 24 1 0 0.381303 -0.870659 -1.815638 25 1 0 0.095066 1.501261 -1.511011 26 8 0 1.372048 2.693001 -0.370042 27 1 0 0.720814 3.415132 -0.275720 28 8 0 -1.193056 2.766655 0.311496 29 1 0 -1.919991 2.829330 0.955723 30 1 0 -0.052070 1.488029 1.518279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7321263 0.4677321 0.3270788 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1061.0376698679 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000126 0.000412 0.001565 Ang= 0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000174 -0.000753 -0.002741 Ang= -0.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017758937 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1271169532 words. Actual scratch disk usage= 1256087036 words. GetIJB would need an additional 55824287 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048124710D+00 E2= -0.2896167272D+00 alpha-beta T2 = 0.5387287723D+00 E2= -0.1565305901D+01 beta-beta T2 = 0.1048124710D+00 E2= -0.2896167272D+00 ANorm= 0.1322253272D+01 E2 = -0.2144539355D+01 EUMP2 = -0.69016229829275D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.03D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=5.34D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.92D-05 Max=3.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.08D-05 Max=9.94D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-05 Max=5.54D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.71D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.37D-06 Max=5.05D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.28D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-07 Max=3.90D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.59D-08 Max=9.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=2.57D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.31D-09 Max=9.09D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-09 Max=3.93D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.04D-10 Max=1.60D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.14D-10 Max=8.16D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.67D-11 Max=1.95D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.57D-11 Max=6.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119573 -0.002710736 -0.000097531 2 6 -0.000708451 0.000980133 -0.000399375 3 6 0.000240543 -0.000309850 -0.000155346 4 6 0.000147316 0.000322781 0.000044990 5 6 0.000266951 -0.000087094 -0.000005601 6 6 -0.000335779 -0.000113683 0.000145195 7 6 0.000381831 -0.000074085 -0.000574159 8 1 -0.000699784 0.000067778 -0.000413783 9 1 -0.000064632 -0.000019917 0.000049475 10 1 -0.000062499 0.000003463 0.000090723 11 1 0.000115430 -0.000093308 -0.000058167 12 1 0.000105301 0.000108526 -0.000144112 13 6 0.000814356 -0.001145026 0.000603162 14 6 0.000153417 0.000554636 -0.000053361 15 6 -0.000281790 -0.000011979 0.000296122 16 6 0.000018515 -0.000134662 0.000081850 17 6 0.000191614 -0.000041023 0.000096061 18 6 0.000029026 0.000249702 -0.000315389 19 6 0.000082072 -0.000231195 0.000314138 20 1 -0.000274037 0.000179824 -0.000239543 21 1 0.000133340 -0.000004424 -0.000105019 22 1 0.000090236 -0.000014579 -0.000087287 23 1 -0.000023548 0.000009337 0.000106190 24 1 -0.000008499 -0.000082786 0.000076893 25 1 -0.000251815 -0.000437153 -0.000444095 26 8 0.000062624 0.000096061 0.000103917 27 1 0.000422873 0.000302297 0.000012787 28 8 -0.000227758 0.001491254 0.001530062 29 1 -0.000351101 0.000510443 -0.000049358 30 1 -0.001085325 0.000635265 -0.000409440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710736 RMS 0.000505147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690124 RMS 0.000432408 Search for a local minimum. Step number 26 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 23 25 22 26 ITU= 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00582 0.00752 0.00887 0.01355 Eigenvalues --- 0.01849 0.02004 0.02253 0.02776 0.02808 Eigenvalues --- 0.02830 0.02837 0.02851 0.02852 0.02856 Eigenvalues --- 0.02861 0.02864 0.02866 0.02868 0.02868 Eigenvalues --- 0.02870 0.02878 0.03237 0.05055 0.05853 Eigenvalues --- 0.06251 0.07835 0.08141 0.08278 0.15437 Eigenvalues --- 0.15848 0.15922 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16074 0.16393 Eigenvalues --- 0.17851 0.19181 0.20168 0.21835 0.21973 Eigenvalues --- 0.21998 0.22111 0.22408 0.23436 0.23843 Eigenvalues --- 0.24608 0.25328 0.27315 0.31584 0.31685 Eigenvalues --- 0.32009 0.32784 0.33200 0.33241 0.33248 Eigenvalues --- 0.33271 0.33284 0.33313 0.33351 0.33459 Eigenvalues --- 0.33510 0.33714 0.38680 0.46416 0.49960 Eigenvalues --- 0.50370 0.50560 0.50621 0.51559 0.53567 Eigenvalues --- 0.54857 0.56274 0.56449 0.56658 0.56716 Eigenvalues --- 0.56903 0.57116 0.58729 0.61473 RFO step: Lambda=-3.58240989D-04 EMin= 5.26139337D-04 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.05682161 RMS(Int)= 0.00271865 Iteration 2 RMS(Cart)= 0.00345707 RMS(Int)= 0.00002868 Iteration 3 RMS(Cart)= 0.00002904 RMS(Int)= 0.00001586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84489 -0.00154 0.00000 0.00201 0.00202 2.84691 R2 2.90261 0.00056 0.00000 -0.00100 -0.00100 2.90161 R3 2.71331 0.00078 0.00000 -0.00308 -0.00308 2.71023 R4 2.08189 0.00000 0.00000 -0.00166 -0.00166 2.08022 R5 2.64553 0.00013 0.00000 0.00320 0.00320 2.64873 R6 2.64826 -0.00050 0.00000 -0.00181 -0.00180 2.64647 R7 2.63637 0.00012 0.00000 0.00323 0.00322 2.63959 R8 2.05704 0.00020 0.00000 -0.00001 -0.00001 2.05703 R9 2.63960 0.00041 0.00000 0.00164 0.00162 2.64122 R10 2.05495 0.00006 0.00000 0.00002 0.00003 2.05498 R11 2.63935 0.00053 0.00000 0.00345 0.00345 2.64280 R12 2.05468 0.00007 0.00000 -0.00029 -0.00029 2.05439 R13 2.63740 0.00016 0.00000 0.00229 0.00230 2.63970 R14 2.05525 0.00008 0.00000 -0.00004 -0.00004 2.05521 R15 2.05340 0.00073 0.00000 0.00239 0.00239 2.05579 R16 2.84002 -0.00003 0.00000 -0.00056 -0.00056 2.83946 R17 2.08483 0.00018 0.00000 0.00015 0.00015 2.08497 R18 2.68829 -0.00025 -0.00001 -0.00281 -0.00281 2.68548 R19 2.64469 0.00024 0.00000 0.00326 0.00326 2.64795 R20 2.64577 0.00002 0.00000 0.00070 0.00070 2.64647 R21 2.63667 0.00026 0.00000 0.00190 0.00191 2.63857 R22 2.05711 0.00009 0.00000 -0.00013 -0.00013 2.05699 R23 2.63894 0.00043 0.00000 0.00290 0.00291 2.64185 R24 2.05514 0.00007 0.00000 -0.00029 -0.00029 2.05485 R25 2.63955 0.00034 0.00000 0.00269 0.00270 2.64224 R26 2.05491 0.00009 0.00000 -0.00015 -0.00015 2.05476 R27 2.63755 0.00014 0.00000 0.00214 0.00214 2.63969 R28 2.05526 0.00016 0.00000 0.00000 0.00000 2.05526 R29 2.05211 0.00038 0.00000 0.00078 0.00078 2.05289 R30 1.84621 -0.00022 0.00000 -0.00158 -0.00159 1.84463 R31 1.83935 0.00050 0.00000 0.00384 0.00384 1.84319 A1 1.95705 -0.00060 -0.00001 0.00475 0.00475 1.96180 A2 1.97113 -0.00169 -0.00001 -0.00598 -0.00603 1.96510 A3 1.92195 0.00082 0.00000 0.00241 0.00237 1.92433 A4 1.80301 0.00269 0.00001 0.00846 0.00848 1.81149 A5 1.87375 -0.00040 0.00000 -0.00038 -0.00037 1.87338 A6 1.93191 -0.00072 0.00001 -0.00893 -0.00893 1.92298 A7 2.09952 0.00063 0.00000 -0.00057 -0.00064 2.09888 A8 2.09983 -0.00128 0.00000 -0.00078 -0.00085 2.09898 A9 2.08273 0.00064 0.00000 0.00057 0.00057 2.08330 A10 2.10093 -0.00030 0.00000 0.00057 0.00059 2.10152 A11 2.08668 0.00014 0.00000 0.00012 0.00011 2.08679 A12 2.09552 0.00016 0.00000 -0.00067 -0.00068 2.09484 A13 2.09642 -0.00015 0.00000 -0.00153 -0.00153 2.09488 A14 2.09139 0.00002 0.00000 -0.00019 -0.00019 2.09120 A15 2.09536 0.00013 0.00000 0.00173 0.00173 2.09710 A16 2.08994 0.00015 0.00000 0.00022 0.00021 2.09015 A17 2.09595 0.00000 0.00000 0.00124 0.00123 2.09718 A18 2.09729 -0.00015 0.00000 -0.00147 -0.00148 2.09582 A19 2.09805 -0.00017 0.00000 0.00026 0.00029 2.09833 A20 2.09464 0.00010 0.00000 -0.00019 -0.00021 2.09443 A21 2.09050 0.00007 0.00000 -0.00007 -0.00008 2.09042 A22 2.09830 -0.00017 0.00000 -0.00010 -0.00013 2.09817 A23 2.08317 -0.00019 0.00000 -0.00053 -0.00063 2.08254 A24 2.10167 0.00036 0.00000 0.00042 0.00032 2.10199 A25 1.93930 -0.00068 0.00000 -0.00163 -0.00163 1.93767 A26 1.86085 0.00060 0.00000 -0.00095 -0.00096 1.85989 A27 1.90765 -0.00027 0.00000 -0.00144 -0.00144 1.90622 A28 1.91660 0.00017 0.00000 -0.00220 -0.00221 1.91439 A29 1.90643 0.00023 0.00000 0.00472 0.00472 1.91116 A30 1.93287 -0.00005 0.00000 0.00133 0.00133 1.93420 A31 2.10162 0.00016 0.00000 -0.00155 -0.00155 2.10007 A32 2.09497 -0.00032 0.00000 0.00056 0.00055 2.09553 A33 2.08492 0.00015 0.00000 0.00122 0.00122 2.08614 A34 2.10093 -0.00020 0.00000 -0.00122 -0.00122 2.09971 A35 2.08737 0.00017 0.00000 0.00164 0.00164 2.08901 A36 2.09489 0.00003 0.00000 -0.00043 -0.00043 2.09446 A37 2.09543 0.00005 0.00000 0.00047 0.00047 2.09590 A38 2.09163 -0.00009 0.00000 -0.00188 -0.00188 2.08975 A39 2.09612 0.00004 0.00000 0.00141 0.00141 2.09753 A40 2.08946 0.00003 0.00000 -0.00023 -0.00023 2.08923 A41 2.09608 0.00007 0.00000 0.00083 0.00083 2.09691 A42 2.09758 -0.00010 0.00000 -0.00061 -0.00061 2.09697 A43 2.09989 -0.00018 0.00000 -0.00004 -0.00004 2.09985 A44 2.09414 0.00003 0.00000 0.00029 0.00029 2.09443 A45 2.08915 0.00015 0.00000 -0.00025 -0.00025 2.08890 A46 2.09569 0.00015 0.00000 -0.00021 -0.00021 2.09548 A47 2.08003 -0.00022 0.00000 -0.00180 -0.00180 2.07823 A48 2.10698 0.00007 0.00000 0.00204 0.00204 2.10902 A49 1.82845 -0.00015 0.00001 -0.00775 -0.00774 1.82071 A50 1.87657 0.00059 0.00000 -0.00630 -0.00630 1.87027 D1 1.71400 -0.00103 0.00001 -0.08532 -0.08529 1.62870 D2 -1.37678 -0.00090 0.00000 -0.06732 -0.06731 -1.44409 D3 -2.54071 0.00087 0.00000 -0.07532 -0.07532 -2.61603 D4 0.65170 0.00100 0.00000 -0.05732 -0.05734 0.59435 D5 -0.37116 -0.00068 0.00001 -0.08956 -0.08955 -0.46071 D6 2.82125 -0.00056 0.00000 -0.07156 -0.07157 2.74968 D7 -1.09469 -0.00035 -0.00001 0.03893 0.03893 -1.05575 D8 0.99329 -0.00016 -0.00002 0.03477 0.03476 1.02806 D9 3.08330 -0.00002 -0.00001 0.03502 0.03502 3.11832 D10 3.06088 0.00032 0.00000 0.03830 0.03829 3.09916 D11 -1.13433 0.00051 0.00000 0.03414 0.03412 -1.10021 D12 0.95568 0.00064 0.00000 0.03439 0.03438 0.99005 D13 1.01849 0.00004 -0.00002 0.04457 0.04454 1.06304 D14 3.10647 0.00023 -0.00002 0.04040 0.04038 -3.13634 D15 -1.08671 0.00037 -0.00002 0.04066 0.04064 -1.04607 D16 1.02771 -0.00016 -0.00004 0.19826 0.19826 1.22597 D17 -3.13733 -0.00007 -0.00005 0.20623 0.20618 -2.93115 D18 -1.13638 0.00056 -0.00004 0.20636 0.20628 -0.93010 D19 -3.08909 0.00016 0.00000 0.01858 0.01858 -3.07051 D20 0.04071 0.00014 -0.00001 0.02087 0.02087 0.06158 D21 0.00218 -0.00002 0.00001 0.00071 0.00072 0.00290 D22 3.13198 -0.00005 0.00000 0.00300 0.00301 3.13499 D23 3.09179 -0.00010 0.00000 -0.01933 -0.01934 3.07245 D24 -0.06052 -0.00021 -0.00001 -0.04196 -0.04197 -0.10248 D25 0.00052 0.00003 -0.00001 -0.00147 -0.00148 -0.00096 D26 3.13140 -0.00008 -0.00002 -0.02410 -0.02411 3.10729 D27 -0.00294 0.00002 -0.00001 0.00259 0.00259 -0.00036 D28 -3.13853 -0.00007 0.00000 -0.00056 -0.00056 -3.13909 D29 -3.13268 0.00005 0.00000 0.00028 0.00028 -3.13240 D30 0.01491 -0.00004 0.00001 -0.00287 -0.00286 0.01205 D31 0.00099 -0.00004 0.00000 -0.00512 -0.00511 -0.00412 D32 -3.13848 0.00000 0.00000 0.00139 0.00140 -3.13708 D33 3.13657 0.00005 0.00000 -0.00197 -0.00197 3.13460 D34 -0.00290 0.00009 0.00000 0.00454 0.00454 0.00164 D35 0.00171 0.00005 0.00000 0.00436 0.00436 0.00607 D36 -3.13960 0.00005 0.00000 0.00775 0.00775 -3.13185 D37 3.14118 0.00001 0.00000 -0.00215 -0.00214 3.13903 D38 -0.00013 0.00001 0.00000 0.00124 0.00125 0.00112 D39 -0.00247 -0.00005 0.00001 -0.00106 -0.00106 -0.00352 D40 -3.13324 0.00007 0.00001 0.02182 0.02183 -3.11140 D41 3.13884 -0.00004 0.00000 -0.00444 -0.00444 3.13440 D42 0.00807 0.00007 0.00001 0.01843 0.01845 0.02652 D43 1.60474 0.00029 0.00000 -0.01882 -0.01882 1.58592 D44 -1.47450 0.00030 0.00000 -0.02321 -0.02321 -1.49770 D45 -0.44969 -0.00014 0.00000 -0.01528 -0.01528 -0.46497 D46 2.75426 -0.00013 0.00000 -0.01967 -0.01967 2.73460 D47 -2.57252 -0.00033 0.00000 -0.01855 -0.01855 -2.59108 D48 0.63142 -0.00032 0.00000 -0.02293 -0.02293 0.60849 D49 -0.80318 -0.00019 -0.00001 0.03360 0.03359 -0.76959 D50 -2.92832 0.00067 -0.00001 0.03354 0.03353 -2.89479 D51 1.24189 0.00034 -0.00002 0.03236 0.03234 1.27423 D52 -3.08044 0.00003 0.00000 -0.00883 -0.00883 -3.08927 D53 0.06254 0.00003 0.00000 -0.00579 -0.00579 0.05675 D54 -0.00085 0.00000 0.00000 -0.00449 -0.00449 -0.00534 D55 -3.14105 0.00000 0.00000 -0.00146 -0.00146 3.14068 D56 3.08459 -0.00001 0.00000 0.00907 0.00908 3.09367 D57 -0.09008 -0.00002 0.00000 0.00993 0.00993 -0.08015 D58 0.00475 0.00000 0.00000 0.00483 0.00483 0.00958 D59 3.11327 -0.00001 0.00000 0.00568 0.00568 3.11896 D60 0.00201 0.00000 0.00000 0.00142 0.00141 0.00342 D61 -3.13668 -0.00002 0.00000 0.00121 0.00121 -3.13547 D62 -3.14098 0.00000 0.00000 -0.00163 -0.00163 3.14057 D63 0.00351 -0.00002 0.00000 -0.00184 -0.00183 0.00168 D64 -0.00704 0.00000 0.00000 0.00134 0.00134 -0.00570 D65 -3.13688 0.00002 0.00000 0.00228 0.00228 -3.13460 D66 3.13164 0.00002 0.00000 0.00154 0.00154 3.13318 D67 0.00181 0.00004 -0.00001 0.00248 0.00248 0.00428 D68 0.01098 0.00000 0.00000 -0.00100 -0.00100 0.00998 D69 -3.13125 0.00002 0.00000 -0.00211 -0.00211 -3.13336 D70 3.14081 -0.00001 0.00000 -0.00193 -0.00193 3.13888 D71 -0.00143 0.00000 0.00000 -0.00304 -0.00304 -0.00447 D72 -0.00986 -0.00001 0.00000 -0.00210 -0.00210 -0.01197 D73 -3.11787 0.00001 0.00000 -0.00290 -0.00290 -3.12076 D74 3.13237 -0.00002 0.00000 -0.00100 -0.00099 3.13137 D75 0.02436 -0.00001 0.00000 -0.00179 -0.00179 0.02258 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.238925 0.001800 NO RMS Displacement 0.056331 0.001200 NO Predicted change in Energy=-2.117122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447694 -0.048537 -0.203099 2 6 0 -0.021074 -0.060387 1.241704 3 6 0 1.280222 0.320400 1.597017 4 6 0 1.705772 0.230016 2.924354 5 6 0 0.832450 -0.241969 3.908242 6 6 0 -0.468551 -0.617926 3.559124 7 6 0 -0.893628 -0.529816 2.231424 8 1 0 -1.913397 -0.794718 1.960547 9 1 0 -1.154303 -0.977144 4.323003 10 1 0 1.160057 -0.309241 4.942657 11 1 0 2.716705 0.530261 3.189703 12 1 0 1.963131 0.679895 0.829356 13 6 0 -0.257399 -1.413216 -0.880667 14 6 0 1.186239 -1.829332 -0.858528 15 6 0 1.686368 -2.592385 0.204996 16 6 0 3.041221 -2.925945 0.256823 17 6 0 3.907959 -2.495811 -0.752220 18 6 0 3.410521 -1.736642 -1.815811 19 6 0 2.056456 -1.397381 -1.867190 20 1 0 1.657136 -0.824327 -2.699233 21 1 0 4.079046 -1.405977 -2.607392 22 1 0 4.961967 -2.760510 -0.716214 23 1 0 3.418324 -3.523342 1.083448 24 1 0 1.012521 -2.928808 0.990874 25 1 0 -0.861490 -2.136350 -0.306674 26 8 0 -0.707777 -1.334279 -2.226192 27 1 0 -1.552077 -0.847619 -2.170008 28 8 0 -1.847553 0.219843 -0.362053 29 1 0 -1.990074 1.154993 -0.124285 30 1 0 0.146289 0.684769 -0.769866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506519 0.000000 3 C 2.522345 1.401649 0.000000 4 C 3.807357 2.428506 1.396813 0.000000 5 C 4.310373 2.805691 2.420439 1.397676 0.000000 6 C 3.805123 2.425185 2.790794 2.418598 1.398510 7 C 2.521387 1.400450 2.418877 2.795420 2.423617 8 H 2.717800 2.153337 3.402182 3.882960 3.411557 9 H 4.674100 3.408674 3.878342 3.404920 2.158632 10 H 5.397373 3.892821 3.406494 2.159201 1.087136 11 H 4.675418 3.411598 2.155035 1.087448 2.159411 12 H 2.721885 2.157573 1.088533 2.158157 3.407025 13 C 1.535468 2.527935 3.392436 4.586114 5.049084 14 C 2.504108 2.999624 3.264947 4.338320 5.036565 15 C 3.345433 3.225079 3.253765 3.919340 4.468519 16 C 4.545716 4.308023 3.928866 4.342722 5.041355 17 C 5.026172 5.034316 4.511647 5.079071 6.021501 18 C 4.509586 4.892246 4.518516 5.407686 6.453316 19 C 3.295353 3.971009 3.943861 5.072504 6.015712 20 H 3.356017 4.350975 4.462088 5.721777 6.684159 21 H 5.302325 5.782486 5.337682 6.237718 7.372164 22 H 6.073098 5.996233 5.329004 5.727110 6.691903 23 H 5.354958 4.883295 4.428272 4.517684 5.043176 24 H 3.442930 3.059261 3.316086 3.767905 3.970210 25 H 2.130943 2.722755 3.774466 4.757106 4.921751 26 O 2.411158 3.757747 4.615954 5.899183 6.418468 27 H 2.393100 3.821450 4.855581 6.142263 6.557279 28 O 1.434190 2.446751 3.692025 4.840113 5.062718 29 H 1.957966 2.687012 3.788702 4.879453 5.116583 30 H 1.100807 2.151669 2.649661 4.035597 4.818128 6 7 8 9 10 6 C 0.000000 7 C 1.396868 0.000000 8 H 2.162008 1.087877 0.000000 9 H 1.087568 2.154706 2.488112 0.000000 10 H 2.159123 3.408380 4.309847 2.487232 0.000000 11 H 3.405974 3.882855 4.970335 4.305965 2.490133 12 H 3.879311 3.404449 4.299017 4.966865 4.306108 13 C 4.515398 3.297013 3.346247 5.298376 6.094182 14 C 4.870470 3.944919 4.315710 5.749141 5.997092 15 C 4.448857 3.875174 4.389973 5.257032 5.285374 16 C 5.343280 5.012336 5.656239 6.159063 5.687087 17 C 6.424016 5.985191 6.643870 7.327397 6.690567 18 C 6.722250 6.030111 6.594862 7.687619 7.264912 19 C 6.035569 5.123896 5.547478 6.985991 6.954251 20 H 6.612729 5.559183 5.870531 7.565669 7.675343 21 H 7.702440 6.993518 7.559701 8.694954 8.168634 22 H 7.236001 6.924778 7.635444 8.122983 7.244727 23 H 5.447771 5.373265 6.053259 6.155222 5.506698 24 H 3.758944 3.305682 3.749080 4.428002 4.743468 25 H 4.171858 3.003985 2.836684 4.781570 5.914428 26 O 5.834404 4.533437 4.390152 6.574108 7.478764 27 H 5.835216 4.461744 4.146666 6.506474 7.631221 28 O 4.240181 2.863231 2.535379 4.884990 6.120915 29 H 4.361855 3.096796 2.855483 5.002290 6.143388 30 H 4.562367 3.400645 3.726438 5.512786 5.886315 11 12 13 14 15 11 H 0.000000 12 H 2.482238 0.000000 13 C 5.402806 3.498007 0.000000 14 C 4.929319 3.122297 1.502575 0.000000 15 C 4.440832 3.342789 2.519391 1.401236 0.000000 16 C 4.544497 3.806856 3.803041 2.426422 1.396272 17 C 5.110280 4.045844 4.305661 2.804150 2.420963 18 C 5.538538 3.864129 3.799044 2.423307 2.790817 19 C 5.451964 3.405165 2.515433 1.400450 2.420529 20 H 6.134914 3.848020 2.705442 2.149413 3.400210 21 H 6.261894 4.543038 4.667589 3.406772 3.878402 22 H 5.579119 4.818525 5.392960 3.891461 3.406823 23 H 4.621719 4.455262 4.671330 3.409274 2.153609 24 H 4.438947 3.735303 2.722570 2.158544 1.088510 25 H 5.669122 4.147323 1.103321 2.142894 2.638437 26 O 6.673493 4.530676 1.421094 2.388070 3.636679 27 H 6.989103 4.866844 1.912718 3.190943 4.378627 28 O 5.791700 4.019008 2.337614 3.694523 4.551788 29 H 5.790214 4.094263 3.189040 4.419759 5.259990 30 H 4.723251 2.420424 2.139341 2.722143 3.749924 16 17 18 19 20 16 C 0.000000 17 C 1.398005 0.000000 18 C 2.417981 1.398216 0.000000 19 C 2.796016 2.424412 1.396864 0.000000 20 H 3.882107 3.413345 2.164974 1.086343 0.000000 21 H 3.404573 2.158396 1.087597 2.153797 2.492468 22 H 2.159499 1.087333 2.159722 3.409525 4.313127 23 H 1.087382 2.159917 3.405593 3.883383 4.969421 24 H 2.157420 3.407261 3.879323 3.406407 4.296657 25 H 4.021460 4.803683 4.548334 3.390531 3.713384 26 O 4.770089 4.982647 4.158208 2.788163 2.465083 27 H 5.595296 5.876960 5.054028 3.662710 3.252641 28 O 5.846290 6.375966 5.795567 4.485771 4.339995 29 H 6.489470 6.964874 6.355253 5.091831 4.883668 30 H 4.740461 4.926111 4.196718 3.031206 2.877931 21 22 23 24 25 21 H 0.000000 22 H 2.488144 0.000000 23 H 4.306053 2.490689 0.000000 24 H 4.966902 4.305879 2.479905 0.000000 25 H 5.498695 5.871111 4.708821 2.413201 0.000000 26 O 4.802513 6.038225 5.724546 3.981390 2.086024 27 H 5.675616 6.943013 6.515318 4.571618 2.368492 28 O 6.542891 7.441606 6.620452 4.463681 2.554807 29 H 7.039788 8.000776 7.252325 5.190048 3.484237 30 H 4.818122 5.921451 5.643509 4.111995 3.031316 26 27 28 29 30 26 O 0.000000 27 H 0.976134 0.000000 28 O 2.681306 2.120256 0.000000 29 H 3.501253 2.896080 0.975372 0.000000 30 H 2.631895 2.681987 2.087552 2.280774 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550807 1.531733 0.512593 2 6 0 -1.448493 0.329439 0.377513 3 6 0 -1.201009 -0.825165 1.132670 4 6 0 -1.978977 -1.970578 0.948609 5 6 0 -3.012085 -1.970557 0.007234 6 6 0 -3.266015 -0.819012 -0.744627 7 6 0 -2.486679 0.325830 -0.562390 8 1 0 -2.698947 1.232305 -1.125171 9 1 0 -4.074734 -0.811659 -1.471761 10 1 0 -3.621603 -2.859476 -0.134809 11 1 0 -1.780082 -2.860310 1.541367 12 1 0 -0.390913 -0.827984 1.859747 13 6 0 0.579171 1.538107 -0.527008 14 6 0 1.454004 0.325393 -0.379613 15 6 0 1.168809 -0.844116 -1.096812 16 6 0 1.944585 -1.990350 -0.912707 17 6 0 3.009396 -1.977891 -0.006924 18 6 0 3.297460 -0.811154 0.707744 19 6 0 2.519620 0.335256 0.529027 20 1 0 2.747527 1.252037 1.065415 21 1 0 4.129476 -0.793757 1.407968 22 1 0 3.618189 -2.867976 0.132403 23 1 0 1.718587 -2.891116 -1.478343 24 1 0 0.340639 -0.855015 -1.803119 25 1 0 0.094699 1.528657 -1.518228 26 8 0 1.362815 2.711633 -0.358941 27 1 0 0.707096 3.424424 -0.237294 28 8 0 -1.242283 2.765265 0.273508 29 1 0 -1.847188 2.906488 1.025502 30 1 0 -0.080882 1.546583 1.507946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7289252 0.4776138 0.3288112 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.9819813169 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000739 -0.004219 -0.004554 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.016596068 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1272948592 words. Actual scratch disk usage= 1257892720 words. GetIJB would need an additional 55828221 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049548634D+00 E2= -0.2897884262D+00 alpha-beta T2 = 0.5393605038D+00 E2= -0.1566015337D+01 beta-beta T2 = 0.1049548634D+00 E2= -0.2897884262D+00 ANorm= 0.1322599800D+01 E2 = -0.2145592190D+01 EUMP2 = -0.69016218825753D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=4.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.04D-04 Max=1.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=6.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.23D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-05 Max=6.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.38D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.49D-06 Max=4.30D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.74D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.77D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.75D-08 Max=2.68D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.71D-09 Max=1.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.73D-09 Max=6.12D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.85D-10 Max=1.73D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.53D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.47D-11 Max=1.66D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.73D-11 Max=6.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002034732 -0.000636713 0.001608014 2 6 0.001027755 0.000559591 -0.000169134 3 6 -0.000394568 -0.000581537 0.000848203 4 6 -0.001293127 0.000224463 -0.001047591 5 6 -0.000855058 -0.000406151 -0.000908506 6 6 0.000960567 0.000895840 -0.000377234 7 6 -0.000646090 0.000282040 0.000606389 8 1 0.000686209 -0.000579424 -0.000375724 9 1 -0.000023064 -0.000077560 0.000061226 10 1 0.000132618 -0.000066352 0.000167875 11 1 0.000047582 -0.000052905 -0.000004260 12 1 0.000211233 -0.000021088 -0.000135834 13 6 0.001220934 -0.001070754 0.002316763 14 6 0.000917738 -0.000659570 0.000041808 15 6 0.000641116 0.000105319 -0.001326070 16 6 -0.000413462 0.000562173 -0.000851372 17 6 -0.001195323 0.000378067 -0.000047609 18 6 -0.000385908 -0.000018655 0.000725948 19 6 0.000351272 -0.000559215 0.000847329 20 1 0.000033653 -0.000169586 -0.000196303 21 1 0.000173207 -0.000046965 -0.000076980 22 1 0.000120112 -0.000024488 0.000005974 23 1 0.000201568 -0.000032546 0.000108114 24 1 -0.000095426 -0.000051903 -0.000011204 25 1 -0.000470531 -0.000356294 -0.000406608 26 8 0.000455233 0.000323405 -0.000203876 27 1 -0.001041119 0.000256288 -0.000189681 28 8 -0.001980687 0.003735105 -0.000740687 29 1 -0.000769943 -0.001974659 0.000328726 30 1 0.000348776 0.000064075 -0.000597697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735105 RMS 0.000815945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003059880 RMS 0.000518949 Search for a local minimum. Step number 27 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 22 26 27 DE= 1.10D-04 DEPred=-2.12D-04 R=-5.20D-01 Trust test=-5.20D-01 RLast= 4.27D-01 DXMaxT set to 1.70D-01 ITU= -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00313 0.00570 0.00668 0.00866 0.01240 Eigenvalues --- 0.01857 0.01986 0.02353 0.02770 0.02810 Eigenvalues --- 0.02830 0.02838 0.02850 0.02853 0.02857 Eigenvalues --- 0.02862 0.02863 0.02866 0.02867 0.02870 Eigenvalues --- 0.02873 0.02879 0.03234 0.04728 0.05321 Eigenvalues --- 0.06240 0.07727 0.07875 0.08246 0.15220 Eigenvalues --- 0.15768 0.15937 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16004 0.16007 0.16053 0.16384 Eigenvalues --- 0.16801 0.19147 0.20044 0.21797 0.21942 Eigenvalues --- 0.22001 0.22045 0.22417 0.23230 0.23663 Eigenvalues --- 0.23968 0.25284 0.27427 0.31567 0.31771 Eigenvalues --- 0.32024 0.32327 0.32985 0.33222 0.33247 Eigenvalues --- 0.33254 0.33271 0.33304 0.33323 0.33391 Eigenvalues --- 0.33476 0.33580 0.38221 0.46596 0.49950 Eigenvalues --- 0.50358 0.50523 0.50628 0.51739 0.54159 Eigenvalues --- 0.54867 0.56212 0.56487 0.56687 0.56748 Eigenvalues --- 0.56904 0.57174 0.58951 0.62185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-1.09393391D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37173 0.62827 Iteration 1 RMS(Cart)= 0.03871619 RMS(Int)= 0.00375331 Iteration 2 RMS(Cart)= 0.00520954 RMS(Int)= 0.00006531 Iteration 3 RMS(Cart)= 0.00005779 RMS(Int)= 0.00003196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84691 -0.00132 -0.00127 -0.01055 -0.01182 2.83509 R2 2.90161 0.00095 0.00063 0.00006 0.00069 2.90231 R3 2.71023 0.00306 0.00193 0.00951 0.01145 2.72167 R4 2.08022 0.00054 0.00104 0.00196 0.00300 2.08323 R5 2.64873 -0.00124 -0.00201 -0.00088 -0.00291 2.64583 R6 2.64647 -0.00033 0.00113 -0.00088 0.00024 2.64671 R7 2.63959 -0.00153 -0.00202 -0.00208 -0.00411 2.63549 R8 2.05703 0.00022 0.00001 0.00103 0.00104 2.05807 R9 2.64122 -0.00043 -0.00102 0.00132 0.00030 2.64153 R10 2.05498 0.00003 -0.00002 0.00047 0.00045 2.05543 R11 2.64280 -0.00127 -0.00217 -0.00066 -0.00282 2.63998 R12 2.05439 0.00020 0.00018 0.00076 0.00094 2.05533 R13 2.63970 -0.00082 -0.00145 0.00019 -0.00125 2.63845 R14 2.05521 0.00008 0.00003 0.00056 0.00059 2.05579 R15 2.05579 -0.00041 -0.00150 0.00248 0.00098 2.05677 R16 2.83946 0.00047 0.00035 0.00131 0.00166 2.84112 R17 2.08497 0.00028 -0.00009 0.00132 0.00122 2.08620 R18 2.68548 0.00059 0.00177 0.00196 0.00373 2.68921 R19 2.64795 -0.00124 -0.00205 -0.00035 -0.00240 2.64555 R20 2.64647 -0.00061 -0.00044 -0.00155 -0.00199 2.64447 R21 2.63857 -0.00082 -0.00120 -0.00083 -0.00203 2.63655 R22 2.05699 0.00007 0.00008 0.00073 0.00081 2.05780 R23 2.64185 -0.00100 -0.00183 0.00076 -0.00107 2.64078 R24 2.05485 0.00017 0.00018 0.00073 0.00091 2.05576 R25 2.64224 -0.00114 -0.00169 -0.00064 -0.00233 2.63991 R26 2.05476 0.00012 0.00009 0.00073 0.00082 2.05558 R27 2.63969 -0.00084 -0.00135 0.00018 -0.00117 2.63852 R28 2.05526 0.00015 0.00000 0.00100 0.00100 2.05626 R29 2.05289 0.00005 -0.00049 0.00198 0.00149 2.05438 R30 1.84463 0.00102 0.00100 0.00123 0.00223 1.84685 R31 1.84319 -0.00170 -0.00241 -0.00186 -0.00427 1.83891 A1 1.96180 0.00031 -0.00298 0.01094 0.00794 1.96974 A2 1.96510 -0.00033 0.00379 -0.01227 -0.00862 1.95648 A3 1.92433 0.00010 -0.00149 0.00997 0.00844 1.93276 A4 1.81149 0.00031 -0.00533 0.02403 0.01872 1.83021 A5 1.87338 -0.00026 0.00023 -0.00704 -0.00678 1.86660 A6 1.92298 -0.00012 0.00561 -0.02578 -0.02013 1.90285 A7 2.09888 0.00037 0.00040 0.00735 0.00779 2.10668 A8 2.09898 -0.00080 0.00054 -0.01230 -0.01173 2.08725 A9 2.08330 0.00043 -0.00036 0.00441 0.00406 2.08735 A10 2.10152 -0.00039 -0.00037 -0.00377 -0.00416 2.09736 A11 2.08679 0.00025 -0.00007 0.00156 0.00149 2.08828 A12 2.09484 0.00014 0.00043 0.00227 0.00270 2.09755 A13 2.09488 0.00029 0.00096 0.00086 0.00180 2.09669 A14 2.09120 -0.00014 0.00012 -0.00052 -0.00042 2.09078 A15 2.09710 -0.00014 -0.00109 -0.00030 -0.00141 2.09569 A16 2.09015 0.00010 -0.00013 0.00199 0.00186 2.09202 A17 2.09718 -0.00010 -0.00077 -0.00070 -0.00147 2.09571 A18 2.09582 0.00000 0.00093 -0.00130 -0.00038 2.09544 A19 2.09833 -0.00017 -0.00018 -0.00243 -0.00262 2.09572 A20 2.09443 0.00007 0.00013 0.00114 0.00126 2.09568 A21 2.09042 0.00010 0.00005 0.00131 0.00135 2.09177 A22 2.09817 -0.00026 0.00008 -0.00107 -0.00102 2.09715 A23 2.08254 -0.00023 0.00040 -0.00395 -0.00356 2.07898 A24 2.10199 0.00050 -0.00020 0.00522 0.00500 2.10699 A25 1.93767 0.00084 0.00102 -0.01046 -0.00955 1.92812 A26 1.85989 0.00044 0.00060 0.02230 0.02292 1.88282 A27 1.90622 -0.00112 0.00090 -0.01252 -0.01170 1.89452 A28 1.91439 -0.00001 0.00139 0.00852 0.00990 1.92429 A29 1.91116 -0.00009 -0.00297 -0.00100 -0.00413 1.90703 A30 1.93420 -0.00004 -0.00084 -0.00663 -0.00738 1.92683 A31 2.10007 0.00052 0.00097 0.00183 0.00281 2.10288 A32 2.09553 -0.00032 -0.00035 -0.00299 -0.00333 2.09220 A33 2.08614 -0.00020 -0.00077 0.00115 0.00037 2.08651 A34 2.09971 0.00005 0.00077 -0.00203 -0.00128 2.09843 A35 2.08901 -0.00008 -0.00103 0.00143 0.00040 2.08941 A36 2.09446 0.00003 0.00027 0.00062 0.00088 2.09535 A37 2.09590 0.00007 -0.00029 0.00095 0.00065 2.09654 A38 2.08975 0.00011 0.00118 -0.00010 0.00107 2.09082 A39 2.09753 -0.00018 -0.00089 -0.00083 -0.00172 2.09581 A40 2.08923 0.00008 0.00014 0.00092 0.00107 2.09030 A41 2.09691 -0.00004 -0.00052 -0.00021 -0.00074 2.09618 A42 2.09697 -0.00004 0.00039 -0.00077 -0.00038 2.09659 A43 2.09985 -0.00019 0.00003 -0.00242 -0.00240 2.09745 A44 2.09443 -0.00003 -0.00018 0.00032 0.00013 2.09457 A45 2.08890 0.00022 0.00016 0.00211 0.00227 2.09117 A46 2.09548 0.00020 0.00013 0.00148 0.00161 2.09709 A47 2.07823 0.00000 0.00113 -0.00202 -0.00088 2.07735 A48 2.10902 -0.00021 -0.00128 0.00063 -0.00065 2.10837 A49 1.82071 0.00052 0.00486 0.00226 0.00712 1.82783 A50 1.87027 0.00163 0.00396 0.00869 0.01264 1.88291 D1 1.62870 0.00001 0.05359 -0.02976 0.02387 1.65257 D2 -1.44409 -0.00006 0.04229 -0.02069 0.02165 -1.42244 D3 -2.61603 0.00040 0.04732 0.00001 0.04732 -2.56872 D4 0.59435 0.00033 0.03603 0.00907 0.04510 0.63946 D5 -0.46071 0.00007 0.05626 -0.03489 0.02133 -0.43939 D6 2.74968 0.00000 0.04497 -0.02582 0.01911 2.76879 D7 -1.05575 -0.00054 -0.02446 0.00640 -0.01798 -1.07373 D8 1.02806 0.00018 -0.02184 0.02443 0.00267 1.03073 D9 3.11832 -0.00023 -0.02200 0.02250 0.00050 3.11882 D10 3.09916 -0.00051 -0.02405 -0.00006 -0.02413 3.07503 D11 -1.10021 0.00021 -0.02144 0.01797 -0.00349 -1.10370 D12 0.99005 -0.00020 -0.02160 0.01605 -0.00566 0.98439 D13 1.06304 -0.00041 -0.02799 0.02083 -0.00713 1.05590 D14 -3.13634 0.00031 -0.02537 0.03886 0.01351 -3.12282 D15 -1.04607 -0.00009 -0.02553 0.03694 0.01134 -1.03473 D16 1.22597 -0.00076 -0.12456 -0.10433 -0.22880 0.99717 D17 -2.93115 -0.00037 -0.12954 -0.08234 -0.21185 3.14019 D18 -0.93010 -0.00056 -0.12960 -0.08934 -0.21906 -1.14915 D19 -3.07051 -0.00017 -0.01167 -0.00256 -0.01426 -3.08477 D20 0.06158 -0.00011 -0.01311 0.00492 -0.00822 0.05336 D21 0.00290 -0.00015 -0.00045 -0.01221 -0.01266 -0.00976 D22 3.13499 -0.00009 -0.00189 -0.00473 -0.00662 3.12836 D23 3.07245 0.00020 0.01215 0.00332 0.01549 3.08793 D24 -0.10248 0.00048 0.02637 0.01047 0.03679 -0.06569 D25 -0.00096 0.00013 0.00093 0.01218 0.01314 0.01218 D26 3.10729 0.00041 0.01515 0.01933 0.03445 -3.14145 D27 -0.00036 0.00012 -0.00162 0.00906 0.00742 0.00706 D28 -3.13909 0.00000 0.00035 -0.00325 -0.00292 3.14118 D29 -3.13240 0.00006 -0.00018 0.00155 0.00136 -3.13105 D30 0.01205 -0.00006 0.00180 -0.01076 -0.00898 0.00307 D31 -0.00412 -0.00007 0.00321 -0.00578 -0.00258 -0.00670 D32 -3.13708 -0.00012 -0.00088 -0.00361 -0.00449 -3.14158 D33 3.13460 0.00005 0.00124 0.00657 0.00779 -3.14079 D34 0.00164 0.00000 -0.00285 0.00875 0.00588 0.00752 D35 0.00607 0.00005 -0.00274 0.00579 0.00305 0.00911 D36 -3.13185 -0.00012 -0.00487 -0.00222 -0.00710 -3.13894 D37 3.13903 0.00010 0.00135 0.00362 0.00495 -3.13920 D38 0.00112 -0.00007 -0.00078 -0.00439 -0.00519 -0.00407 D39 -0.00352 -0.00008 0.00066 -0.00906 -0.00837 -0.01189 D40 -3.11140 -0.00036 -0.01372 -0.01611 -0.02986 -3.14126 D41 3.13440 0.00009 0.00279 -0.00106 0.00175 3.13615 D42 0.02652 -0.00018 -0.01159 -0.00811 -0.01974 0.00678 D43 1.58592 0.00076 0.01183 0.02228 0.03409 1.62001 D44 -1.49770 0.00078 0.01458 0.02253 0.03709 -1.46061 D45 -0.46497 -0.00027 0.00960 -0.00411 0.00549 -0.45948 D46 2.73460 -0.00025 0.01236 -0.00386 0.00849 2.74308 D47 -2.59108 -0.00015 0.01166 -0.00069 0.01098 -2.58009 D48 0.60849 -0.00013 0.01441 -0.00044 0.01398 0.62247 D49 -0.76959 -0.00001 -0.02110 0.01736 -0.00374 -0.77332 D50 -2.89479 -0.00029 -0.02107 0.03881 0.01772 -2.87707 D51 1.27423 -0.00018 -0.02032 0.03310 0.01281 1.28704 D52 -3.08927 0.00019 0.00555 0.00641 0.01196 -3.07732 D53 0.05675 0.00010 0.00364 0.00312 0.00676 0.06351 D54 -0.00534 0.00017 0.00282 0.00602 0.00884 0.00350 D55 3.14068 0.00008 0.00091 0.00273 0.00364 -3.13886 D56 3.09367 -0.00020 -0.00570 -0.00795 -0.01366 3.08001 D57 -0.08015 -0.00017 -0.00624 -0.00461 -0.01085 -0.09099 D58 0.00958 -0.00020 -0.00303 -0.00773 -0.01077 -0.00119 D59 3.11896 -0.00017 -0.00357 -0.00439 -0.00796 3.11100 D60 0.00342 -0.00003 -0.00089 -0.00091 -0.00180 0.00162 D61 -3.13547 -0.00009 -0.00076 -0.00680 -0.00756 3.14016 D62 3.14057 0.00006 0.00103 0.00239 0.00341 -3.13920 D63 0.00168 0.00000 0.00115 -0.00349 -0.00235 -0.00067 D64 -0.00570 -0.00007 -0.00084 -0.00250 -0.00334 -0.00904 D65 -3.13460 -0.00002 -0.00143 0.00216 0.00073 -3.13387 D66 3.13318 -0.00001 -0.00097 0.00341 0.00244 3.13562 D67 0.00428 0.00004 -0.00156 0.00807 0.00651 0.01079 D68 0.00998 0.00004 0.00063 0.00074 0.00137 0.01136 D69 -3.13336 0.00009 0.00133 0.00498 0.00630 -3.12706 D70 3.13888 -0.00001 0.00121 -0.00391 -0.00270 3.13618 D71 -0.00447 0.00004 0.00191 0.00032 0.00223 -0.00224 D72 -0.01197 0.00010 0.00132 0.00440 0.00571 -0.00625 D73 -3.12076 0.00007 0.00182 0.00104 0.00285 -3.11791 D74 3.13137 0.00004 0.00062 0.00018 0.00080 3.13217 D75 0.02258 0.00001 0.00112 -0.00318 -0.00206 0.02051 Item Value Threshold Converged? Maximum Force 0.003060 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.324411 0.001800 NO RMS Displacement 0.041640 0.001200 NO Predicted change in Energy=-3.656935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424834 -0.060862 -0.205959 2 6 0 -0.004532 -0.057734 1.234226 3 6 0 1.289284 0.332379 1.600509 4 6 0 1.689861 0.266599 2.934761 5 6 0 0.803826 -0.197252 3.911353 6 6 0 -0.487819 -0.587778 3.549681 7 6 0 -0.889487 -0.525276 2.213961 8 1 0 -1.893331 -0.826597 1.920523 9 1 0 -1.180985 -0.946967 4.307297 10 1 0 1.117178 -0.248156 4.951624 11 1 0 2.696542 0.570836 3.212425 12 1 0 1.982175 0.684361 0.837549 13 6 0 -0.259096 -1.434406 -0.872814 14 6 0 1.184640 -1.853774 -0.861314 15 6 0 1.687657 -2.639704 0.182328 16 6 0 3.044396 -2.961794 0.228164 17 6 0 3.909026 -2.499316 -0.767511 18 6 0 3.408197 -1.722334 -1.814900 19 6 0 2.051185 -1.396874 -1.860638 20 1 0 1.646547 -0.811374 -2.682411 21 1 0 4.075451 -1.371483 -2.599561 22 1 0 4.965435 -2.756621 -0.735358 23 1 0 3.427919 -3.571873 1.043124 24 1 0 1.015302 -2.998826 0.959992 25 1 0 -0.872372 -2.160202 -0.310801 26 8 0 -0.710268 -1.341310 -2.219252 27 1 0 -1.547045 -0.839131 -2.166721 28 8 0 -1.819827 0.260610 -0.363957 29 1 0 -1.974859 1.128772 0.047385 30 1 0 0.177199 0.654599 -0.789866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500266 0.000000 3 C 2.521144 1.400111 0.000000 4 C 3.800433 2.422391 1.394639 0.000000 5 C 4.298892 2.799985 2.419954 1.397837 0.000000 6 C 3.792946 2.424014 2.793573 2.418755 1.397019 7 C 2.507508 1.400579 2.420524 2.792786 2.419927 8 H 2.695322 2.151677 3.402156 3.881110 3.410884 9 H 4.661162 3.408599 3.881450 3.405636 2.158314 10 H 5.386422 3.887614 3.405380 2.158860 1.087632 11 H 4.671978 3.406489 2.153023 1.087687 2.158896 12 H 2.727262 2.157559 1.089081 2.158303 3.407935 13 C 1.535834 2.529752 3.411207 4.603203 5.054563 14 C 2.496884 3.005191 3.294053 4.377376 5.066304 15 C 3.356160 3.261374 3.317109 4.002810 4.544486 16 C 4.543063 4.329166 3.976848 4.425264 5.121399 17 C 5.004372 5.028340 4.526485 5.126578 6.069064 18 C 4.476752 4.869782 4.514051 5.428427 6.472913 19 C 3.263979 3.949361 3.943393 5.088571 6.025851 20 H 3.314619 4.316721 4.447383 5.719837 6.675706 21 H 5.263042 5.750662 5.320381 6.245244 7.380674 22 H 6.049990 5.988641 5.339690 5.773996 6.742499 23 H 5.360141 4.916036 4.486382 4.618767 5.147880 24 H 3.473480 3.124946 3.403271 3.875274 4.074809 25 H 2.149072 2.749660 3.812981 4.794589 4.948677 26 O 2.402991 3.751285 4.624934 5.908455 6.417606 27 H 2.389487 3.815281 4.858932 6.142094 6.548404 28 O 1.440248 2.439432 3.678430 4.816584 5.037010 29 H 1.970276 2.588161 3.701494 4.744518 4.940615 30 H 1.102395 2.153461 2.656022 4.038755 4.818691 6 7 8 9 10 6 C 0.000000 7 C 1.396206 0.000000 8 H 2.164868 1.088394 0.000000 9 H 1.087878 2.155191 2.493715 0.000000 10 H 2.157962 3.405627 4.311070 2.486976 0.000000 11 H 3.405331 3.880463 4.968778 4.305541 2.487962 12 H 3.882636 3.406490 4.298299 4.970510 4.306208 13 C 4.508608 3.279038 3.292854 5.284034 6.101262 14 C 4.884336 3.940080 4.274063 5.756129 6.030987 15 C 4.503572 3.903846 4.374031 5.301870 5.365737 16 C 5.398608 5.035419 5.639529 6.209082 5.778328 17 C 6.451695 5.984291 6.609906 7.353345 6.750604 18 C 6.726432 6.011220 6.546902 7.690454 7.294369 19 C 6.030981 5.099961 5.493779 6.978020 6.971287 20 H 6.591243 5.521574 5.806718 7.541176 7.673066 21 H 7.697454 6.966826 7.506957 8.689937 8.187407 22 H 7.266596 6.925135 7.604036 8.153631 7.310489 23 H 5.524550 5.412265 6.051617 6.227917 5.626988 24 H 3.844348 3.364389 3.755176 4.498694 4.848679 25 H 4.186135 3.007940 2.792789 4.784769 5.941999 26 O 5.822189 4.511254 4.336163 6.555374 7.480375 27 H 5.819140 4.440863 4.101907 6.485256 7.623528 28 O 4.220257 2.851107 2.531061 4.866926 6.094279 29 H 4.174195 2.933932 2.709014 4.804766 5.958874 30 H 4.562611 3.398956 3.718500 5.512781 5.887550 11 12 13 14 15 11 H 0.000000 12 H 2.482588 0.000000 13 C 5.426413 3.526727 0.000000 14 C 4.975934 3.156631 1.503455 0.000000 15 C 4.528454 3.400803 2.521094 1.399964 0.000000 16 C 4.637488 3.846311 3.802384 2.423501 1.395200 17 C 5.170671 4.052748 4.303297 2.801393 2.419997 18 C 5.571273 3.855023 3.797298 2.422975 2.791191 19 C 5.479447 3.408300 2.512888 1.399395 2.418779 20 H 6.145086 3.839269 2.700794 2.148570 3.398707 21 H 6.281176 4.519072 4.666252 3.407476 3.879285 22 H 5.639578 4.818115 5.390999 3.889140 3.405825 23 H 4.733161 4.499773 4.672651 3.407499 2.153700 24 H 4.543402 3.809947 2.725927 2.158002 1.088940 25 H 5.710415 4.190308 1.103968 2.151339 2.650819 26 O 6.690722 4.549354 1.423067 2.386900 3.633656 27 H 6.995087 4.878735 1.920250 3.193069 4.384449 28 O 5.769257 4.009788 2.359638 3.707399 4.583960 29 H 5.670163 4.059554 3.218771 4.438890 5.256771 30 H 4.729951 2.430495 2.135690 2.704067 3.752209 16 17 18 19 20 16 C 0.000000 17 C 1.397441 0.000000 18 C 2.417172 1.396980 0.000000 19 C 2.792585 2.421131 1.396244 0.000000 20 H 3.879399 3.410983 2.164680 1.087131 0.000000 21 H 3.404143 2.157802 1.088125 2.155064 2.494025 22 H 2.158903 1.087768 2.158738 3.407054 4.311615 23 H 1.087864 2.158760 3.404333 3.880445 4.967218 24 H 2.157351 3.406966 3.880129 3.405181 4.295407 25 H 4.034117 4.815116 4.558214 3.395858 3.713330 26 O 4.765848 4.978595 4.155771 2.785196 2.459659 27 H 5.596650 5.872198 5.045617 3.654042 3.235078 28 O 5.864738 6.371798 5.776638 4.469009 4.305825 29 H 6.477524 6.960401 6.369788 5.121374 4.932599 30 H 4.726045 4.886125 4.140031 2.977737 2.808876 21 22 23 24 25 21 H 0.000000 22 H 2.487154 0.000000 23 H 4.304668 2.488290 0.000000 24 H 4.968216 4.305394 2.481132 0.000000 25 H 5.508307 5.883532 4.724239 2.425184 0.000000 26 O 4.800901 6.034787 5.722159 3.979013 2.083038 27 H 5.664203 6.938152 6.520832 4.583257 2.375890 28 O 6.512753 7.435146 6.648808 4.518265 2.600159 29 H 7.061433 7.992286 7.230323 5.177932 3.487281 30 H 4.751459 5.879337 5.638271 4.136658 3.042073 26 27 28 29 30 26 O 0.000000 27 H 0.977312 0.000000 28 O 2.690611 2.129272 0.000000 29 H 3.583035 2.992981 0.973109 0.000000 30 H 2.610439 2.664577 2.079601 2.357368 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543737 1.508969 0.506112 2 6 0 -1.441460 0.314313 0.373121 3 6 0 -1.212237 -0.840126 1.131435 4 6 0 -2.012103 -1.968109 0.950092 5 6 0 -3.041141 -1.953900 0.004139 6 6 0 -3.272656 -0.804004 -0.754678 7 6 0 -2.470969 0.325115 -0.576414 8 1 0 -2.642201 1.226645 -1.161671 9 1 0 -4.074168 -0.788357 -1.490078 10 1 0 -3.664387 -2.834085 -0.136518 11 1 0 -1.828363 -2.861794 1.542232 12 1 0 -0.404002 -0.853648 1.861278 13 6 0 0.577556 1.532375 -0.543144 14 6 0 1.464773 0.328108 -0.391599 15 6 0 1.215202 -0.835281 -1.129257 16 6 0 1.994553 -1.974995 -0.928637 17 6 0 3.027913 -1.961323 0.012012 18 6 0 3.284893 -0.799002 0.743123 19 6 0 2.504047 0.341479 0.545438 20 1 0 2.708875 1.258112 1.092872 21 1 0 4.097217 -0.779732 1.466846 22 1 0 3.639950 -2.847801 0.163032 23 1 0 1.793552 -2.875602 -1.504791 24 1 0 0.408818 -0.847876 -1.860951 25 1 0 0.107105 1.537215 -1.541842 26 8 0 1.350622 2.711969 -0.353285 27 1 0 0.692201 3.421445 -0.218138 28 8 0 -1.255847 2.745941 0.313467 29 1 0 -1.982393 2.776305 0.960113 30 1 0 -0.058201 1.524184 1.495708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7323741 0.4727284 0.3286716 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.4000550550 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001604 0.002655 -0.001241 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017181380 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1272304920 words. Actual scratch disk usage= 1257213720 words. GetIJB would need an additional 55826379 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048715600D+00 E2= -0.2897007468D+00 alpha-beta T2 = 0.5389967105D+00 E2= -0.1565659547D+01 beta-beta T2 = 0.1048715600D+00 E2= -0.2897007468D+00 ANorm= 0.1322399270D+01 E2 = -0.2145061041D+01 EUMP2 = -0.69016224242095D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.02D-06 Max=2.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=3.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.64D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=2.57D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.59D-09 Max=4.39D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.36D-10 Max=1.33D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.32D-10 Max=8.79D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.98D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=6.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001272519 0.004136058 -0.000885597 2 6 0.000462146 -0.001118151 0.000914864 3 6 -0.000262127 0.000241205 -0.000215271 4 6 0.000164597 -0.000269532 0.000608682 5 6 0.000282288 0.000150978 0.000195267 6 6 -0.000054453 -0.000086377 -0.000357705 7 6 -0.000248187 -0.000416796 0.000649484 8 1 0.000555899 0.000462467 0.000480048 9 1 0.000151594 -0.000008970 -0.000067061 10 1 -0.000012885 0.000115638 -0.000129811 11 1 -0.000146180 0.000032189 0.000066662 12 1 -0.000194412 -0.000108183 0.000144479 13 6 -0.001195313 0.001347654 -0.000371205 14 6 -0.000666184 -0.000746437 0.000295484 15 6 -0.000174676 0.000376521 -0.000122556 16 6 0.000542596 0.000075997 0.000160095 17 6 0.000058229 -0.000400183 0.000192382 18 6 -0.000346863 -0.000109747 -0.000076065 19 6 0.000299849 0.000744468 -0.000671446 20 1 0.000240022 -0.000309032 0.000323937 21 1 -0.000189621 -0.000030080 0.000191489 22 1 -0.000127796 0.000133293 0.000116098 23 1 -0.000061752 -0.000059474 -0.000222158 24 1 0.000068820 0.000103231 -0.000141105 25 1 0.000598481 0.000947901 0.000667711 26 8 -0.000788000 -0.000031476 -0.000940806 27 1 0.000100978 -0.000363168 -0.000093923 28 8 -0.000241747 -0.004268490 -0.001585350 29 1 0.001107826 0.000483472 0.000039930 30 1 0.001349391 -0.001024976 0.000833447 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268490 RMS 0.000819006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003507846 RMS 0.000607370 Search for a local minimum. Step number 28 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 22 26 27 28 DE= -5.42D-05 DEPred=-3.66D-04 R= 1.48D-01 Trust test= 1.48D-01 RLast= 4.06D-01 DXMaxT set to 1.70D-01 ITU= 0 -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.00580 0.00774 0.00893 0.01367 Eigenvalues --- 0.01843 0.01999 0.02427 0.02766 0.02812 Eigenvalues --- 0.02830 0.02837 0.02850 0.02852 0.02855 Eigenvalues --- 0.02862 0.02863 0.02866 0.02867 0.02870 Eigenvalues --- 0.02875 0.02881 0.03216 0.05005 0.05778 Eigenvalues --- 0.06184 0.07807 0.08196 0.08530 0.15619 Eigenvalues --- 0.15760 0.15933 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16082 0.16589 Eigenvalues --- 0.17945 0.19093 0.20392 0.21811 0.21997 Eigenvalues --- 0.22036 0.22165 0.22480 0.23404 0.23864 Eigenvalues --- 0.24316 0.25309 0.27301 0.31585 0.31844 Eigenvalues --- 0.31974 0.32871 0.33214 0.33241 0.33248 Eigenvalues --- 0.33269 0.33299 0.33321 0.33361 0.33451 Eigenvalues --- 0.33512 0.34084 0.38226 0.46365 0.50173 Eigenvalues --- 0.50398 0.50568 0.50681 0.51518 0.54129 Eigenvalues --- 0.54893 0.56223 0.56493 0.56687 0.56763 Eigenvalues --- 0.56929 0.57166 0.58967 0.62139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.29040151D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37293 0.23277 0.39430 Iteration 1 RMS(Cart)= 0.01928087 RMS(Int)= 0.00024268 Iteration 2 RMS(Cart)= 0.00025625 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83509 0.00239 0.00661 0.00008 0.00669 2.84179 R2 2.90231 -0.00138 -0.00004 0.00017 0.00013 2.90243 R3 2.72167 -0.00151 -0.00596 0.00133 -0.00464 2.71704 R4 2.08323 -0.00037 -0.00123 -0.00001 -0.00123 2.08199 R5 2.64583 0.00010 0.00056 -0.00029 0.00027 2.64610 R6 2.64671 0.00057 0.00056 -0.00003 0.00053 2.64724 R7 2.63549 0.00051 0.00131 -0.00020 0.00111 2.63660 R8 2.05807 -0.00026 -0.00064 0.00012 -0.00052 2.05754 R9 2.64153 -0.00053 -0.00083 -0.00024 -0.00106 2.64046 R10 2.05543 -0.00011 -0.00029 0.00000 -0.00029 2.05514 R11 2.63998 -0.00003 0.00041 -0.00017 0.00024 2.64022 R12 2.05533 -0.00013 -0.00048 0.00010 -0.00037 2.05496 R13 2.63845 -0.00009 -0.00012 -0.00028 -0.00041 2.63804 R14 2.05579 -0.00014 -0.00035 0.00004 -0.00031 2.05548 R15 2.05677 -0.00077 -0.00156 -0.00028 -0.00183 2.05493 R16 2.84112 -0.00028 -0.00082 -0.00006 -0.00088 2.84024 R17 2.08620 -0.00062 -0.00082 -0.00030 -0.00113 2.08507 R18 2.68921 0.00117 -0.00123 0.00110 -0.00013 2.68908 R19 2.64555 -0.00022 0.00022 -0.00053 -0.00031 2.64524 R20 2.64447 0.00035 0.00098 0.00004 0.00102 2.64549 R21 2.63655 0.00020 0.00052 0.00003 0.00055 2.63710 R22 2.05780 -0.00018 -0.00046 0.00001 -0.00045 2.05735 R23 2.64078 -0.00044 -0.00048 -0.00038 -0.00086 2.63992 R24 2.05576 -0.00015 -0.00046 0.00005 -0.00040 2.05536 R25 2.63991 0.00019 0.00040 -0.00005 0.00036 2.64027 R26 2.05558 -0.00015 -0.00046 0.00006 -0.00040 2.05518 R27 2.63852 -0.00021 -0.00011 -0.00041 -0.00052 2.63800 R28 2.05626 -0.00026 -0.00063 0.00004 -0.00058 2.05568 R29 2.05438 -0.00050 -0.00124 0.00002 -0.00122 2.05316 R30 1.84685 -0.00028 -0.00077 0.00005 -0.00073 1.84613 R31 1.83891 0.00027 0.00117 -0.00020 0.00097 1.83988 A1 1.96974 0.00051 -0.00685 -0.00064 -0.00749 1.96225 A2 1.95648 0.00211 0.00778 0.00027 0.00811 1.96459 A3 1.93276 -0.00091 -0.00622 0.00014 -0.00606 1.92670 A4 1.83021 -0.00351 -0.01508 -0.00024 -0.01534 1.81487 A5 1.86660 0.00043 0.00439 -0.00064 0.00374 1.87034 A6 1.90285 0.00124 0.01614 0.00112 0.01725 1.92010 A7 2.10668 -0.00078 -0.00463 -0.00013 -0.00475 2.10192 A8 2.08725 0.00157 0.00769 -0.00009 0.00761 2.09486 A9 2.08735 -0.00079 -0.00277 0.00015 -0.00261 2.08475 A10 2.09736 0.00048 0.00238 -0.00009 0.00228 2.09964 A11 2.08828 -0.00029 -0.00098 0.00001 -0.00096 2.08732 A12 2.09755 -0.00019 -0.00143 0.00008 -0.00134 2.09621 A13 2.09669 0.00000 -0.00053 0.00003 -0.00049 2.09620 A14 2.09078 0.00009 0.00034 0.00006 0.00040 2.09118 A15 2.09569 -0.00009 0.00020 -0.00010 0.00011 2.09580 A16 2.09202 -0.00021 -0.00125 0.00000 -0.00125 2.09076 A17 2.09571 0.00004 0.00044 -0.00003 0.00041 2.09612 A18 2.09544 0.00017 0.00082 0.00003 0.00085 2.09629 A19 2.09572 0.00032 0.00153 0.00008 0.00161 2.09732 A20 2.09568 -0.00022 -0.00071 -0.00019 -0.00089 2.09480 A21 2.09177 -0.00010 -0.00081 0.00011 -0.00070 2.09106 A22 2.09715 0.00020 0.00069 -0.00018 0.00052 2.09768 A23 2.07898 0.00014 0.00248 -0.00043 0.00207 2.08104 A24 2.10699 -0.00034 -0.00327 0.00060 -0.00265 2.10434 A25 1.92812 0.00023 0.00663 -0.00048 0.00618 1.93430 A26 1.88282 -0.00093 -0.01400 0.00037 -0.01363 1.86918 A27 1.89452 0.00073 0.00790 -0.00085 0.00708 1.90160 A28 1.92429 -0.00003 -0.00534 0.00119 -0.00415 1.92014 A29 1.90703 -0.00014 0.00073 -0.00028 0.00050 1.90753 A30 1.92683 0.00015 0.00410 0.00001 0.00409 1.93092 A31 2.10288 -0.00032 -0.00115 0.00021 -0.00094 2.10194 A32 2.09220 0.00042 0.00187 -0.00023 0.00163 2.09383 A33 2.08651 -0.00010 -0.00071 -0.00009 -0.00080 2.08571 A34 2.09843 0.00026 0.00128 0.00012 0.00140 2.09984 A35 2.08941 -0.00019 -0.00090 -0.00013 -0.00103 2.08838 A36 2.09535 -0.00007 -0.00039 0.00001 -0.00038 2.09497 A37 2.09654 -0.00014 -0.00059 -0.00011 -0.00070 2.09585 A38 2.09082 0.00010 0.00007 0.00016 0.00023 2.09105 A39 2.09581 0.00004 0.00052 -0.00005 0.00047 2.09628 A40 2.09030 -0.00006 -0.00058 0.00007 -0.00051 2.08979 A41 2.09618 -0.00002 0.00013 0.00008 0.00022 2.09639 A42 2.09659 0.00008 0.00048 -0.00015 0.00033 2.09692 A43 2.09745 0.00030 0.00152 -0.00006 0.00146 2.09891 A44 2.09457 -0.00010 -0.00020 -0.00021 -0.00041 2.09416 A45 2.09117 -0.00020 -0.00132 0.00027 -0.00105 2.09012 A46 2.09709 -0.00026 -0.00092 0.00006 -0.00086 2.09623 A47 2.07735 0.00020 0.00126 -0.00014 0.00113 2.07847 A48 2.10837 0.00006 -0.00040 0.00005 -0.00035 2.10802 A49 1.82783 0.00020 -0.00141 0.00072 -0.00069 1.82714 A50 1.88291 -0.00203 -0.00544 0.00008 -0.00537 1.87754 D1 1.65257 0.00104 0.01866 -0.00436 0.01428 1.66686 D2 -1.42244 0.00101 0.01296 -0.00302 0.00993 -1.41251 D3 -2.56872 -0.00164 0.00003 -0.00492 -0.00489 -2.57361 D4 0.63946 -0.00168 -0.00567 -0.00359 -0.00925 0.63021 D5 -0.43939 0.00078 0.02194 -0.00320 0.01875 -0.42063 D6 2.76879 0.00075 0.01624 -0.00186 0.01439 2.78318 D7 -1.07373 0.00050 -0.00408 -0.00331 -0.00742 -1.08115 D8 1.03073 0.00003 -0.01538 -0.00190 -0.01732 1.01341 D9 3.11882 0.00009 -0.01412 -0.00215 -0.01628 3.10254 D10 3.07503 -0.00005 0.00004 -0.00310 -0.00306 3.07197 D11 -1.10370 -0.00053 -0.01127 -0.00170 -0.01295 -1.11665 D12 0.98439 -0.00047 -0.01001 -0.00195 -0.01191 0.97248 D13 1.05590 -0.00002 -0.01309 -0.00397 -0.01707 1.03883 D14 -3.12282 -0.00050 -0.02439 -0.00257 -0.02697 3.13339 D15 -1.03473 -0.00043 -0.02313 -0.00282 -0.02593 -1.06066 D16 0.99717 0.00077 0.06530 0.00535 0.07061 1.06778 D17 3.14019 0.00032 0.05155 0.00456 0.05610 -3.08690 D18 -1.14915 -0.00038 0.05603 0.00420 0.06028 -1.08887 D19 -3.08477 -0.00008 0.00161 -0.00013 0.00147 -3.08331 D20 0.05336 -0.00007 -0.00307 0.00033 -0.00276 0.05059 D21 -0.00976 0.00004 0.00766 -0.00148 0.00619 -0.00358 D22 3.12836 0.00005 0.00297 -0.00102 0.00196 3.13032 D23 3.08793 -0.00003 -0.00209 -0.00004 -0.00214 3.08580 D24 -0.06569 -0.00014 -0.00652 -0.00038 -0.00691 -0.07260 D25 0.01218 -0.00006 -0.00765 0.00130 -0.00636 0.00581 D26 -3.14145 -0.00017 -0.01209 0.00096 -0.01114 3.13060 D27 0.00706 -0.00003 -0.00567 0.00111 -0.00456 0.00251 D28 3.14118 0.00005 0.00205 -0.00023 0.00183 -3.14018 D29 -3.13105 -0.00003 -0.00096 0.00066 -0.00031 -3.13135 D30 0.00307 0.00005 0.00676 -0.00068 0.00607 0.00914 D31 -0.00670 0.00004 0.00363 -0.00056 0.00307 -0.00363 D32 -3.14158 0.00007 0.00227 0.00001 0.00228 -3.13929 D33 -3.14079 -0.00005 -0.00411 0.00078 -0.00333 3.13906 D34 0.00752 -0.00001 -0.00548 0.00136 -0.00412 0.00340 D35 0.00911 -0.00005 -0.00363 0.00039 -0.00324 0.00587 D36 -3.13894 0.00001 0.00139 -0.00033 0.00106 -3.13788 D37 -3.13920 -0.00008 -0.00226 -0.00019 -0.00245 3.14154 D38 -0.00407 -0.00002 0.00276 -0.00091 0.00185 -0.00221 D39 -0.01189 0.00006 0.00567 -0.00076 0.00490 -0.00699 D40 -3.14126 0.00016 0.01012 -0.00040 0.00971 -3.13156 D41 3.13615 0.00000 0.00066 -0.00004 0.00061 3.13675 D42 0.00678 0.00011 0.00510 0.00031 0.00541 0.01219 D43 1.62001 -0.00071 -0.01395 -0.00039 -0.01435 1.60566 D44 -1.46061 -0.00064 -0.01411 0.00171 -0.01240 -1.47301 D45 -0.45948 0.00031 0.00259 -0.00130 0.00128 -0.45820 D46 2.74308 0.00038 0.00243 0.00079 0.00323 2.74631 D47 -2.58009 0.00024 0.00043 -0.00190 -0.00147 -2.58157 D48 0.62247 0.00031 0.00027 0.00020 0.00047 0.62294 D49 -0.77332 0.00026 -0.01090 0.00359 -0.00731 -0.78063 D50 -2.87707 -0.00037 -0.02433 0.00485 -0.01948 -2.89655 D51 1.28704 -0.00034 -0.02078 0.00354 -0.01725 1.26979 D52 -3.07732 -0.00001 -0.00401 0.00261 -0.00141 -3.07872 D53 0.06351 0.00002 -0.00195 0.00221 0.00026 0.06376 D54 0.00350 -0.00007 -0.00377 0.00051 -0.00326 0.00024 D55 -3.13886 -0.00003 -0.00171 0.00011 -0.00160 -3.14046 D56 3.08001 0.00001 0.00499 -0.00245 0.00253 3.08254 D57 -0.09099 -0.00005 0.00289 -0.00340 -0.00051 -0.09151 D58 -0.00119 0.00009 0.00485 -0.00038 0.00447 0.00328 D59 3.11100 0.00002 0.00275 -0.00133 0.00142 3.11242 D60 0.00162 0.00001 0.00057 -0.00022 0.00036 0.00198 D61 3.14016 0.00009 0.00426 -0.00001 0.00426 -3.13877 D62 -3.13920 -0.00002 -0.00150 0.00019 -0.00131 -3.14051 D63 -0.00067 0.00005 0.00219 0.00039 0.00259 0.00192 D64 -0.00904 0.00002 0.00157 -0.00021 0.00136 -0.00768 D65 -3.13387 -0.00005 -0.00136 -0.00051 -0.00186 -3.13573 D66 3.13562 -0.00005 -0.00214 -0.00042 -0.00256 3.13306 D67 0.01079 -0.00012 -0.00506 -0.00072 -0.00577 0.00502 D68 0.01136 0.00000 -0.00047 0.00034 -0.00013 0.01123 D69 -3.12706 -0.00005 -0.00312 0.00056 -0.00256 -3.12962 D70 3.13618 0.00007 0.00245 0.00064 0.00309 3.13927 D71 -0.00224 0.00002 -0.00020 0.00085 0.00066 -0.00158 D72 -0.00625 -0.00006 -0.00275 -0.00004 -0.00279 -0.00905 D73 -3.11791 0.00001 -0.00065 0.00093 0.00028 -3.11763 D74 3.13217 -0.00001 -0.00011 -0.00026 -0.00036 3.13181 D75 0.02051 0.00006 0.00200 0.00071 0.00271 0.02322 Item Value Threshold Converged? Maximum Force 0.003508 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.118484 0.001800 NO RMS Displacement 0.019316 0.001200 NO Predicted change in Energy=-1.916017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422533 -0.047027 -0.205055 2 6 0 -0.008789 -0.056058 1.240688 3 6 0 1.280873 0.343621 1.611827 4 6 0 1.684773 0.268405 2.945193 5 6 0 0.803654 -0.209901 3.918448 6 6 0 -0.484560 -0.608510 3.552898 7 6 0 -0.889171 -0.536332 2.218781 8 1 0 -1.893325 -0.836075 1.928400 9 1 0 -1.174699 -0.978174 4.307996 10 1 0 1.117804 -0.266483 4.957979 11 1 0 2.687798 0.582157 3.224884 12 1 0 1.970650 0.707348 0.851955 13 6 0 -0.254841 -1.420777 -0.871152 14 6 0 1.186677 -1.846147 -0.863182 15 6 0 1.691748 -2.620088 0.188176 16 6 0 3.046847 -2.950562 0.231649 17 6 0 3.908290 -2.507584 -0.774955 18 6 0 3.405828 -1.740720 -1.829246 19 6 0 2.051356 -1.405614 -1.872180 20 1 0 1.647306 -0.828524 -2.699321 21 1 0 4.070884 -1.403050 -2.621094 22 1 0 4.963419 -2.769409 -0.744483 23 1 0 3.430051 -3.554575 1.050982 24 1 0 1.021326 -2.964903 0.973610 25 1 0 -0.863335 -2.137632 -0.293843 26 8 0 -0.714289 -1.341709 -2.215616 27 1 0 -1.557364 -0.851187 -2.160823 28 8 0 -1.817625 0.254881 -0.377752 29 1 0 -1.972833 1.145098 -0.015314 30 1 0 0.191450 0.668047 -0.775609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503808 0.000000 3 C 2.520964 1.400255 0.000000 4 C 3.803195 2.424616 1.395226 0.000000 5 C 4.305037 2.802522 2.419634 1.397273 0.000000 6 C 3.800174 2.424433 2.791248 2.417496 1.397144 7 C 2.516377 1.400858 2.419050 2.792931 2.420967 8 H 2.708774 2.152406 3.401093 3.880274 3.409704 9 H 4.669092 3.408522 3.878956 3.404081 2.157747 10 H 5.392376 3.889954 3.405224 2.158441 1.087435 11 H 4.672742 3.408216 2.153669 1.087533 2.158330 12 H 2.722807 2.156868 1.088804 2.157786 3.406847 13 C 1.535902 2.526434 3.411261 4.602165 5.052415 14 C 2.501904 3.009955 3.305998 4.384421 5.068333 15 C 3.353425 3.251746 3.313482 3.993066 4.529088 16 C 4.545088 4.328189 3.984369 4.424965 5.112302 17 C 5.013497 5.041458 4.552956 5.146809 6.078334 18 C 4.490316 4.891032 4.549824 5.458377 6.492358 19 C 3.277986 3.969313 3.973886 5.113101 6.043001 20 H 3.334116 4.343158 4.482654 5.750234 6.699948 21 H 5.278905 5.776806 5.362149 6.282582 7.407025 22 H 6.058946 6.002169 5.366964 5.795821 6.752604 23 H 5.359377 4.909300 4.486584 4.609685 5.129051 24 H 3.462366 3.097393 3.379499 3.844682 4.038501 25 H 2.138415 2.723598 3.792865 4.772129 4.923251 26 O 2.409082 3.754553 4.633608 5.914550 6.419648 27 H 2.399905 3.821073 4.869912 6.151125 6.553106 28 O 1.437795 2.447022 3.683339 4.827932 5.054153 29 H 1.964839 2.622553 3.725125 4.786571 5.001938 30 H 1.101743 2.151715 2.644228 4.029155 4.814536 6 7 8 9 10 6 C 0.000000 7 C 1.395990 0.000000 8 H 2.162267 1.087424 0.000000 9 H 1.087712 2.154430 2.489797 0.000000 10 H 2.158427 3.406460 4.309255 2.486876 0.000000 11 H 3.404282 3.880460 4.967791 4.304259 2.487708 12 H 3.880029 3.404927 4.297812 4.967738 4.305243 13 C 4.503861 3.276020 3.296058 5.278789 6.098796 14 C 4.881244 3.939957 4.277802 5.750701 6.032081 15 C 4.483761 3.889285 4.366214 5.280655 5.349755 16 C 5.383934 5.026872 5.635186 6.190991 5.767468 17 C 6.452436 5.988650 6.615195 7.349304 6.758393 18 C 6.736802 6.023628 6.558911 7.696002 7.312650 19 C 6.041334 5.112564 5.507204 6.984605 6.987146 20 H 6.609349 5.541373 5.826828 7.555700 7.696135 21 H 7.713725 6.984107 7.522709 8.701090 8.213088 22 H 7.267562 6.929674 7.609010 8.149391 7.319253 23 H 5.501187 5.397149 6.041393 6.200782 5.605591 24 H 3.804341 3.331427 3.733460 4.459568 4.813104 25 H 4.156814 2.979616 2.773679 4.755861 5.916734 26 O 5.819459 4.510332 4.338048 6.549935 7.481520 27 H 5.818626 4.441458 4.103029 6.481372 7.627303 28 O 4.239400 2.868802 2.552303 4.887741 6.112167 29 H 4.245259 2.998784 2.776579 4.882244 6.023141 30 H 4.563174 3.403622 3.730997 5.515382 5.882644 11 12 13 14 15 11 H 0.000000 12 H 2.482089 0.000000 13 C 5.426636 3.528573 0.000000 14 C 4.986212 3.174374 1.502989 0.000000 15 C 4.524166 3.404441 2.519867 1.399799 0.000000 16 C 4.644187 3.863067 3.802309 2.424586 1.395491 17 C 5.199501 4.091097 4.303727 2.802224 2.419367 18 C 5.608525 3.904051 3.797473 2.422607 2.789507 19 C 5.507845 3.448483 2.514126 1.399934 2.418539 20 H 6.178094 3.882656 2.703910 2.149218 3.398428 21 H 6.326882 4.574586 4.666316 3.406646 3.877302 22 H 5.671624 4.857276 5.391205 3.889766 3.405287 23 H 4.731737 4.509263 4.671843 3.408148 2.153925 24 H 4.519624 3.794923 2.723246 2.157026 1.088701 25 H 5.691154 4.175911 1.103373 2.147477 2.644533 26 O 6.698843 4.562622 1.422999 2.386882 3.633385 27 H 7.005835 4.894154 1.919441 3.194304 4.382184 28 O 5.777970 4.008482 2.343836 3.698080 4.571807 29 H 5.704144 4.061383 3.204321 4.432711 5.258059 30 H 4.716256 2.411651 2.138105 2.705424 3.740536 16 17 18 19 20 16 C 0.000000 17 C 1.396984 0.000000 18 C 2.416583 1.397168 0.000000 19 C 2.793557 2.422075 1.395971 0.000000 20 H 3.879735 3.410935 2.163685 1.086486 0.000000 21 H 3.403173 2.157467 1.087816 2.153921 2.491973 22 H 2.158449 1.087556 2.158935 3.407602 4.311036 23 H 1.087651 2.158460 3.403876 3.881199 4.967323 24 H 2.157185 3.406050 3.878205 3.404536 4.294925 25 H 4.028215 4.810066 4.554201 3.394469 3.715293 26 O 4.766934 4.980262 4.157386 2.787620 2.464642 27 H 5.597326 5.876875 5.053166 3.662453 3.249677 28 O 5.857416 6.369858 5.776999 4.467614 4.309199 29 H 6.483255 6.964678 6.367754 5.113529 4.919805 30 H 4.718283 4.888715 4.152654 2.993625 2.838998 21 22 23 24 25 21 H 0.000000 22 H 2.487011 0.000000 23 H 4.303937 2.488253 0.000000 24 H 4.965993 4.304667 2.481059 0.000000 25 H 5.504746 5.878204 4.716931 2.417180 0.000000 26 O 4.802714 6.036467 5.722149 3.977220 2.085406 27 H 5.673939 6.943069 6.519072 4.576255 2.371125 28 O 6.515816 7.433935 6.640130 4.500314 2.577175 29 H 7.057596 7.997915 7.239824 5.180257 3.476332 30 H 4.769200 5.881221 5.626322 4.116647 3.035870 26 27 28 29 30 26 O 0.000000 27 H 0.976928 0.000000 28 O 2.672862 2.114348 0.000000 29 H 3.550981 2.959895 0.973621 0.000000 30 H 2.633079 2.699119 2.089349 2.343021 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539689 1.513366 0.516741 2 6 0 -1.446866 0.322584 0.373538 3 6 0 -1.232023 -0.829010 1.140602 4 6 0 -2.032097 -1.957070 0.956157 5 6 0 -3.051918 -1.944399 0.001077 6 6 0 -3.270761 -0.797083 -0.765595 7 6 0 -2.469317 0.331414 -0.584019 8 1 0 -2.639838 1.231045 -1.170602 9 1 0 -4.065833 -0.781909 -1.507719 10 1 0 -3.676833 -2.822905 -0.141130 11 1 0 -1.859160 -2.846799 1.557159 12 1 0 -0.431193 -0.842147 1.878161 13 6 0 0.580627 1.526248 -0.533841 14 6 0 1.465651 0.320476 -0.386114 15 6 0 1.199442 -0.847448 -1.110354 16 6 0 1.977301 -1.989574 -0.915735 17 6 0 3.026344 -1.973521 0.006662 18 6 0 3.298822 -0.807188 0.726038 19 6 0 2.519112 0.334992 0.535744 20 1 0 2.737174 1.253118 1.074210 21 1 0 4.121752 -0.786768 1.437173 22 1 0 3.636334 -2.861637 0.154788 23 1 0 1.764902 -2.891816 -1.484795 24 1 0 0.381464 -0.861177 -1.828680 25 1 0 0.095909 1.519791 -1.525021 26 8 0 1.359697 2.704906 -0.364306 27 1 0 0.704653 3.419521 -0.243346 28 8 0 -1.226886 2.758795 0.307167 29 1 0 -1.922830 2.828170 0.984504 30 1 0 -0.056751 1.511168 1.506996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319084 0.4719738 0.3279643 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.0583392201 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001106 -0.000345 0.002469 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017441540 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. GetIJB would need an additional 55825407 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048663007D+00 E2= -0.2896923247D+00 alpha-beta T2 = 0.5389616929D+00 E2= -0.1565609131D+01 beta-beta T2 = 0.1048663007D+00 E2= -0.2896923247D+00 ANorm= 0.1322382053D+01 E2 = -0.2144993780D+01 EUMP2 = -0.69016243532021D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=5.99D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.03D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.67D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=3.32D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.64D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=2.57D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.39D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-09 Max=4.30D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.17D-10 Max=1.62D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.25D-10 Max=7.16D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.93D-11 Max=1.94D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.62D-11 Max=5.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150154 0.000213749 0.000033452 2 6 -0.000035772 0.000102211 0.000060193 3 6 -0.000005403 -0.000074847 -0.000032796 4 6 -0.000038279 0.000045971 0.000014575 5 6 0.000032723 -0.000062079 -0.000020477 6 6 -0.000006484 0.000071964 -0.000030229 7 6 -0.000023241 -0.000080769 0.000022375 8 1 0.000000603 0.000061350 -0.000046352 9 1 0.000018312 -0.000021936 -0.000007030 10 1 -0.000011795 0.000024645 -0.000008135 11 1 -0.000001588 -0.000017246 -0.000005551 12 1 -0.000007748 0.000007043 0.000001558 13 6 -0.000144951 0.000072788 0.000093925 14 6 -0.000044079 -0.000070811 0.000048252 15 6 -0.000032922 0.000056078 -0.000026614 16 6 0.000060306 0.000017347 -0.000023405 17 6 -0.000022301 -0.000049078 0.000053106 18 6 -0.000070447 0.000006146 -0.000020712 19 6 0.000079284 0.000078502 -0.000047412 20 1 -0.000002147 -0.000041190 0.000022072 21 1 -0.000005619 -0.000005961 0.000017597 22 1 -0.000004936 0.000023095 0.000009329 23 1 -0.000010143 -0.000008346 -0.000019509 24 1 0.000008643 -0.000010902 -0.000013270 25 1 0.000019884 0.000022960 0.000012423 26 8 0.000002538 -0.000022303 -0.000160587 27 1 -0.000000634 0.000021241 0.000048466 28 8 -0.000023140 -0.000375002 -0.000034061 29 1 0.000125196 0.000042727 0.000043202 30 1 -0.000006011 -0.000027347 0.000015615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375002 RMS 0.000066582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247656 RMS 0.000044982 Search for a local minimum. Step number 29 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 22 26 27 28 29 DE= -1.93D-04 DEPred=-1.92D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.8667D-01 4.0710D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 2.87D-01 ITU= 1 0 -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00581 0.00789 0.00898 0.01362 Eigenvalues --- 0.01839 0.01995 0.02412 0.02760 0.02811 Eigenvalues --- 0.02830 0.02836 0.02848 0.02852 0.02853 Eigenvalues --- 0.02861 0.02863 0.02866 0.02866 0.02869 Eigenvalues --- 0.02874 0.02880 0.03207 0.05104 0.05775 Eigenvalues --- 0.06224 0.07818 0.08187 0.08477 0.15645 Eigenvalues --- 0.15769 0.15946 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16081 0.16699 Eigenvalues --- 0.17924 0.19099 0.20330 0.21832 0.21994 Eigenvalues --- 0.22032 0.22165 0.22474 0.23407 0.23834 Eigenvalues --- 0.24469 0.25313 0.27179 0.31583 0.31815 Eigenvalues --- 0.31966 0.32872 0.33212 0.33242 0.33248 Eigenvalues --- 0.33270 0.33298 0.33324 0.33361 0.33447 Eigenvalues --- 0.33516 0.33860 0.38591 0.46264 0.49954 Eigenvalues --- 0.50379 0.50548 0.50639 0.51483 0.53670 Eigenvalues --- 0.54843 0.56239 0.56490 0.56681 0.56752 Eigenvalues --- 0.56921 0.57128 0.58958 0.61761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-6.31423489D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97833 -0.00367 0.02541 -0.00007 Iteration 1 RMS(Cart)= 0.00140112 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84179 -0.00007 0.00015 -0.00018 -0.00002 2.84176 R2 2.90243 -0.00010 -0.00002 -0.00002 -0.00004 2.90240 R3 2.71704 -0.00017 -0.00019 0.00008 -0.00011 2.71693 R4 2.08199 -0.00003 -0.00005 -0.00005 -0.00010 2.08189 R5 2.64610 -0.00006 0.00007 -0.00011 -0.00004 2.64606 R6 2.64724 -0.00005 -0.00002 -0.00003 -0.00005 2.64719 R7 2.63660 -0.00002 0.00008 -0.00007 0.00001 2.63661 R8 2.05754 0.00000 -0.00001 0.00001 0.00000 2.05754 R9 2.64046 -0.00002 0.00002 -0.00006 -0.00005 2.64042 R10 2.05514 -0.00001 -0.00001 -0.00001 -0.00002 2.05512 R11 2.64022 0.00000 0.00007 -0.00004 0.00003 2.64025 R12 2.05496 -0.00001 -0.00002 -0.00001 -0.00003 2.05493 R13 2.63804 -0.00004 0.00004 -0.00009 -0.00005 2.63798 R14 2.05548 -0.00001 -0.00001 0.00000 -0.00001 2.05547 R15 2.05493 -0.00001 0.00002 -0.00005 -0.00004 2.05490 R16 2.84024 -0.00004 -0.00002 -0.00013 -0.00015 2.84009 R17 2.08507 -0.00002 -0.00001 0.00001 0.00000 2.08507 R18 2.68908 0.00011 -0.00009 0.00034 0.00025 2.68933 R19 2.64524 -0.00005 0.00007 -0.00013 -0.00007 2.64517 R20 2.64549 0.00003 0.00003 0.00007 0.00010 2.64559 R21 2.63710 0.00001 0.00004 0.00001 0.00005 2.63714 R22 2.05735 -0.00001 -0.00001 0.00000 -0.00001 2.05733 R23 2.63992 -0.00007 0.00005 -0.00015 -0.00010 2.63982 R24 2.05536 -0.00001 -0.00001 -0.00001 -0.00003 2.05533 R25 2.64027 0.00002 0.00005 0.00002 0.00007 2.64033 R26 2.05518 -0.00001 -0.00001 -0.00001 -0.00002 2.05516 R27 2.63800 -0.00006 0.00004 -0.00013 -0.00009 2.63791 R28 2.05568 -0.00002 -0.00001 -0.00002 -0.00003 2.05565 R29 2.05316 -0.00004 -0.00001 -0.00007 -0.00009 2.05307 R30 1.84613 0.00001 -0.00004 0.00011 0.00006 1.84619 R31 1.83988 0.00004 0.00009 0.00002 0.00010 1.83998 A1 1.96225 0.00015 -0.00004 0.00052 0.00048 1.96273 A2 1.96459 -0.00002 0.00004 -0.00035 -0.00030 1.96429 A3 1.92670 -0.00003 -0.00008 0.00042 0.00033 1.92704 A4 1.81487 -0.00022 -0.00014 -0.00084 -0.00098 1.81389 A5 1.87034 0.00000 0.00009 0.00025 0.00034 1.87068 A6 1.92010 0.00010 0.00014 -0.00005 0.00009 1.92019 A7 2.10192 0.00003 -0.00009 -0.00009 -0.00018 2.10174 A8 2.09486 -0.00009 0.00013 -0.00008 0.00006 2.09492 A9 2.08475 0.00006 -0.00005 0.00013 0.00008 2.08483 A10 2.09964 -0.00003 0.00006 -0.00009 -0.00003 2.09961 A11 2.08732 0.00001 -0.00002 0.00008 0.00007 2.08738 A12 2.09621 0.00002 -0.00004 0.00001 -0.00003 2.09617 A13 2.09620 -0.00001 -0.00004 0.00002 -0.00002 2.09618 A14 2.09118 0.00000 0.00000 -0.00005 -0.00005 2.09114 A15 2.09580 0.00000 0.00003 0.00003 0.00006 2.09587 A16 2.09076 0.00001 -0.00002 0.00002 0.00000 2.09076 A17 2.09612 0.00000 0.00003 0.00001 0.00004 2.09616 A18 2.09629 0.00000 -0.00001 -0.00004 -0.00005 2.09624 A19 2.09732 0.00000 0.00003 0.00000 0.00003 2.09736 A20 2.09480 0.00000 -0.00001 -0.00004 -0.00005 2.09475 A21 2.09106 0.00001 -0.00002 0.00003 0.00001 2.09108 A22 2.09768 -0.00003 0.00001 -0.00008 -0.00007 2.09761 A23 2.08104 -0.00005 0.00005 -0.00018 -0.00014 2.08090 A24 2.10434 0.00007 -0.00007 0.00026 0.00019 2.10454 A25 1.93430 -0.00001 0.00011 0.00016 0.00026 1.93457 A26 1.86918 0.00000 -0.00029 0.00011 -0.00018 1.86901 A27 1.90160 -0.00001 0.00014 -0.00025 -0.00011 1.90149 A28 1.92014 0.00000 -0.00016 0.00016 0.00000 1.92014 A29 1.90753 0.00001 0.00009 -0.00019 -0.00009 1.90744 A30 1.93092 0.00001 0.00010 0.00002 0.00012 1.93103 A31 2.10194 0.00000 -0.00005 -0.00001 -0.00007 2.10187 A32 2.09383 0.00000 0.00005 -0.00001 0.00004 2.09387 A33 2.08571 0.00000 0.00001 0.00000 0.00001 2.08572 A34 2.09984 0.00001 0.00000 0.00003 0.00003 2.09987 A35 2.08838 0.00000 0.00001 0.00004 0.00005 2.08843 A36 2.09497 -0.00001 -0.00001 -0.00007 -0.00008 2.09489 A37 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A38 2.09105 0.00000 -0.00003 -0.00002 -0.00005 2.09101 A39 2.09628 0.00000 0.00003 0.00004 0.00007 2.09635 A40 2.08979 0.00000 -0.00002 0.00000 -0.00002 2.08977 A41 2.09639 0.00000 0.00001 0.00004 0.00006 2.09645 A42 2.09692 0.00000 0.00000 -0.00004 -0.00004 2.09688 A43 2.09891 0.00001 0.00003 0.00004 0.00007 2.09898 A44 2.09416 -0.00001 0.00001 -0.00008 -0.00008 2.09408 A45 2.09012 0.00000 -0.00003 0.00004 0.00001 2.09013 A46 2.09623 -0.00002 -0.00002 -0.00005 -0.00007 2.09616 A47 2.07847 0.00000 0.00000 -0.00007 -0.00007 2.07840 A48 2.10802 0.00002 0.00002 0.00011 0.00013 2.10815 A49 1.82714 -0.00009 -0.00017 -0.00051 -0.00067 1.82646 A50 1.87754 -0.00025 -0.00020 -0.00070 -0.00091 1.87664 D1 1.66686 0.00006 -0.00092 -0.00126 -0.00218 1.66468 D2 -1.41251 0.00007 -0.00077 -0.00059 -0.00136 -1.41387 D3 -2.57361 -0.00013 -0.00110 -0.00220 -0.00330 -2.57691 D4 0.63021 -0.00012 -0.00095 -0.00154 -0.00249 0.62772 D5 -0.42063 -0.00003 -0.00095 -0.00221 -0.00316 -0.42380 D6 2.78318 -0.00001 -0.00080 -0.00154 -0.00234 2.78084 D7 -1.08115 -0.00004 0.00062 -0.00002 0.00060 -1.08055 D8 1.01341 -0.00005 0.00031 0.00033 0.00064 1.01405 D9 3.10254 -0.00004 0.00034 0.00028 0.00062 3.10316 D10 3.07197 0.00004 0.00068 0.00065 0.00133 3.07330 D11 -1.11665 0.00003 0.00037 0.00100 0.00137 -1.11528 D12 0.97248 0.00004 0.00040 0.00095 0.00135 0.97383 D13 1.03883 0.00002 0.00055 0.00099 0.00155 1.04038 D14 3.13339 0.00001 0.00024 0.00134 0.00159 3.13498 D15 -1.06066 0.00002 0.00028 0.00129 0.00156 -1.05910 D16 1.06778 0.00000 0.00428 -0.00045 0.00383 1.07161 D17 -3.08690 0.00003 0.00417 -0.00055 0.00362 -3.08328 D18 -1.08887 -0.00003 0.00426 -0.00071 0.00355 -1.08533 D19 -3.08331 0.00001 0.00033 0.00007 0.00040 -3.08290 D20 0.05059 0.00002 0.00027 0.00062 0.00089 0.05148 D21 -0.00358 -0.00001 0.00019 -0.00060 -0.00041 -0.00399 D22 3.13032 0.00000 0.00013 -0.00005 0.00008 3.13040 D23 3.08580 -0.00001 -0.00035 -0.00008 -0.00042 3.08537 D24 -0.07260 -0.00003 -0.00079 -0.00051 -0.00129 -0.07389 D25 0.00581 0.00001 -0.00020 0.00059 0.00040 0.00621 D26 3.13060 -0.00002 -0.00063 0.00016 -0.00047 3.13013 D27 0.00251 0.00001 -0.00009 0.00060 0.00051 0.00302 D28 -3.14018 0.00000 0.00003 -0.00008 -0.00005 -3.14023 D29 -3.13135 0.00001 -0.00003 0.00005 0.00002 -3.13133 D30 0.00914 -0.00001 0.00010 -0.00063 -0.00054 0.00861 D31 -0.00363 -0.00001 0.00000 -0.00059 -0.00059 -0.00422 D32 -3.13929 0.00000 0.00006 0.00005 0.00012 -3.13918 D33 3.13906 0.00000 -0.00013 0.00009 -0.00003 3.13903 D34 0.00340 0.00002 -0.00006 0.00074 0.00068 0.00407 D35 0.00587 0.00001 -0.00001 0.00059 0.00058 0.00645 D36 -3.13788 0.00000 0.00016 -0.00017 -0.00001 -3.13789 D37 3.14154 -0.00001 -0.00007 -0.00006 -0.00013 3.14141 D38 -0.00221 -0.00002 0.00009 -0.00081 -0.00072 -0.00293 D39 -0.00699 -0.00001 0.00011 -0.00059 -0.00048 -0.00748 D40 -3.13156 0.00002 0.00055 -0.00015 0.00040 -3.13115 D41 3.13675 0.00000 -0.00006 0.00016 0.00010 3.13686 D42 0.01219 0.00003 0.00038 0.00060 0.00099 0.01318 D43 1.60566 0.00000 -0.00055 0.00078 0.00022 1.60588 D44 -1.47301 0.00001 -0.00067 0.00123 0.00056 -1.47246 D45 -0.45820 0.00001 -0.00017 0.00045 0.00028 -0.45792 D46 2.74631 0.00002 -0.00029 0.00090 0.00061 2.74692 D47 -2.58157 -0.00001 -0.00025 0.00044 0.00020 -2.58137 D48 0.62294 0.00000 -0.00037 0.00090 0.00053 0.62347 D49 -0.78063 0.00001 0.00026 0.00008 0.00034 -0.78029 D50 -2.89655 0.00001 -0.00002 0.00016 0.00014 -2.89641 D51 1.26979 0.00000 0.00005 0.00008 0.00013 1.26992 D52 -3.07872 0.00001 -0.00027 0.00045 0.00018 -3.07855 D53 0.06376 0.00002 -0.00018 0.00066 0.00048 0.06425 D54 0.00024 0.00000 -0.00015 0.00000 -0.00015 0.00009 D55 -3.14046 0.00001 -0.00006 0.00021 0.00015 -3.14030 D56 3.08254 -0.00001 0.00029 -0.00049 -0.00019 3.08234 D57 -0.09151 -0.00002 0.00029 -0.00073 -0.00044 -0.09195 D58 0.00328 0.00000 0.00018 -0.00004 0.00014 0.00342 D59 3.11242 -0.00001 0.00017 -0.00028 -0.00011 3.11231 D60 0.00198 0.00000 0.00004 0.00015 0.00019 0.00217 D61 -3.13877 0.00001 0.00010 0.00016 0.00026 -3.13851 D62 -3.14051 0.00000 -0.00006 -0.00006 -0.00012 -3.14063 D63 0.00192 0.00000 0.00000 -0.00005 -0.00004 0.00188 D64 -0.00768 -0.00001 0.00006 -0.00027 -0.00021 -0.00789 D65 -3.13573 -0.00001 0.00002 -0.00031 -0.00029 -3.13602 D66 3.13306 -0.00001 -0.00001 -0.00028 -0.00028 3.13278 D67 0.00502 -0.00001 -0.00004 -0.00033 -0.00037 0.00465 D68 0.01123 0.00001 -0.00003 0.00023 0.00020 0.01142 D69 -3.12962 0.00000 -0.00010 0.00009 -0.00001 -3.12963 D70 3.13927 0.00001 0.00000 0.00028 0.00028 3.13955 D71 -0.00158 0.00001 -0.00007 0.00014 0.00007 -0.00151 D72 -0.00905 0.00000 -0.00008 -0.00008 -0.00016 -0.00921 D73 -3.11763 0.00001 -0.00008 0.00017 0.00009 -3.11754 D74 3.13181 0.00000 -0.00001 0.00006 0.00004 3.13185 D75 0.02322 0.00001 -0.00001 0.00031 0.00030 0.02352 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005506 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-9.013560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423073 -0.047442 -0.204873 2 6 0 -0.009124 -0.055891 1.240803 3 6 0 1.281190 0.342320 1.611172 4 6 0 1.685542 0.267227 2.944416 5 6 0 0.804415 -0.210055 3.918133 6 6 0 -0.484500 -0.607096 3.553291 7 6 0 -0.889585 -0.535036 2.219342 8 1 0 -1.894327 -0.833162 1.929405 9 1 0 -1.174611 -0.975964 4.308796 10 1 0 1.118819 -0.266461 4.957582 11 1 0 2.689099 0.579798 3.223490 12 1 0 1.970994 0.705236 0.850938 13 6 0 -0.254776 -1.420917 -0.871341 14 6 0 1.186694 -1.846164 -0.863284 15 6 0 1.691487 -2.620638 0.187768 16 6 0 3.046645 -2.950931 0.231590 17 6 0 3.908413 -2.507023 -0.774252 18 6 0 3.406194 -1.739607 -1.828305 19 6 0 2.051738 -1.404691 -1.871629 20 1 0 1.647827 -0.827284 -2.698557 21 1 0 4.071577 -1.401223 -2.619552 22 1 0 4.963627 -2.768426 -0.743440 23 1 0 3.429514 -3.555576 1.050593 24 1 0 1.020820 -2.966311 0.972605 25 1 0 -0.863302 -2.137987 -0.294332 26 8 0 -0.713925 -1.341410 -2.216021 27 1 0 -1.556946 -0.850793 -2.160637 28 8 0 -1.818712 0.252029 -0.376913 29 1 0 -1.973791 1.143435 -0.017206 30 1 0 0.189446 0.668556 -0.775740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503796 0.000000 3 C 2.520803 1.400234 0.000000 4 C 3.803064 2.424581 1.395234 0.000000 5 C 4.304921 2.802447 2.419607 1.397249 0.000000 6 C 3.800103 2.424337 2.791215 2.417489 1.397160 7 C 2.516386 1.400832 2.419068 2.792962 2.420980 8 H 2.708706 2.152281 3.401021 3.880279 3.409767 9 H 4.669065 3.408442 3.878918 3.404046 2.157726 10 H 5.392248 3.889864 3.405207 2.158433 1.087422 11 H 4.672549 3.408160 2.153642 1.087525 2.158339 12 H 2.722648 2.156890 1.088803 2.157773 3.406808 13 C 1.535883 2.526815 3.410436 4.601594 5.052439 14 C 2.502050 3.010356 3.304743 4.383361 5.068031 15 C 3.353636 3.252520 3.312634 3.992357 4.529176 16 C 4.545293 4.328682 3.983162 4.423638 5.111809 17 C 5.013532 5.041388 4.550967 5.144523 6.076952 18 C 4.490238 4.890677 4.547534 5.455905 6.490788 19 C 3.277940 3.969086 3.971863 5.111135 6.041880 20 H 3.333953 4.342705 4.480643 5.748263 6.698724 21 H 5.278757 5.776191 5.359593 6.279701 7.405036 22 H 6.058906 6.001943 5.364818 5.793213 6.750893 23 H 5.359629 4.910011 4.485882 4.608886 5.128980 24 H 3.462814 3.098913 3.379734 3.845214 4.039792 25 H 2.138267 2.724221 3.792323 4.771912 4.923724 26 O 2.409080 3.754855 4.632800 5.913989 6.419748 27 H 2.399178 3.820657 4.868787 6.150225 6.552711 28 O 1.437738 2.446718 3.683753 4.828173 5.053884 29 H 1.964213 2.623144 3.726701 4.788492 5.003724 30 H 1.101690 2.151906 2.644936 4.029756 4.814830 6 7 8 9 10 6 C 0.000000 7 C 1.395961 0.000000 8 H 2.162342 1.087404 0.000000 9 H 1.087706 2.154409 2.489957 0.000000 10 H 2.158402 3.406432 4.309299 2.486793 0.000000 11 H 3.404294 3.880483 4.967787 4.304246 2.487771 12 H 3.879997 3.404954 4.297728 4.967700 4.305220 13 C 4.504714 3.277207 3.298146 5.279953 6.098842 14 C 4.882040 3.941138 4.279951 5.751819 6.031795 15 C 4.485088 3.890882 4.368803 5.282267 5.349881 16 C 5.384816 5.028082 5.637440 6.192181 5.766965 17 C 6.452522 5.989251 6.616901 7.349739 6.756913 18 C 6.736591 6.023965 6.560301 7.696164 7.310985 19 C 6.041392 5.113093 5.508715 6.985040 6.985988 20 H 6.609153 5.541624 5.827943 7.555875 7.694857 21 H 7.713136 6.984147 7.523811 8.700882 8.210933 22 H 7.267415 6.930093 7.610577 8.149599 7.317378 23 H 5.502411 5.398541 6.043768 6.202278 5.605546 24 H 3.806813 3.333931 3.736827 4.462238 4.814440 25 H 4.158283 2.981391 2.776795 4.757730 5.917264 26 O 5.820379 4.511489 4.340072 6.551261 7.481647 27 H 5.818806 4.441766 4.103972 6.481930 7.626939 28 O 4.238481 2.867627 2.549992 4.886584 6.111854 29 H 4.246268 2.999152 2.775346 4.883117 6.024994 30 H 4.563113 3.403448 3.730292 5.515216 5.882939 11 12 13 14 15 11 H 0.000000 12 H 2.482018 0.000000 13 C 5.425579 3.527155 0.000000 14 C 4.984400 3.172275 1.502909 0.000000 15 C 4.522569 3.402845 2.519719 1.399763 0.000000 16 C 4.641698 3.861110 3.802207 2.424598 1.395516 17 C 5.195877 4.088208 4.303626 2.802217 2.419329 18 C 5.604864 3.900692 3.797373 2.422561 2.789442 19 C 5.504968 3.445386 2.514129 1.399985 2.418558 20 H 6.175336 3.879687 2.703889 2.149183 3.398367 21 H 6.322724 4.570988 4.666258 3.406612 3.877222 22 H 5.667505 4.854299 5.391092 3.889750 3.405274 23 H 4.729801 4.507955 4.671680 3.408117 2.153906 24 H 4.519351 3.794456 2.723147 2.157020 1.088694 25 H 5.690429 4.174780 1.103373 2.147405 2.644299 26 O 6.697753 4.561117 1.423131 2.386844 3.633268 27 H 7.004592 4.892563 1.919107 3.193970 4.381743 28 O 5.778469 4.009350 2.342883 3.697490 4.570840 29 H 5.706342 4.062883 3.203195 4.431953 5.257806 30 H 4.716989 2.412746 2.138310 2.706656 3.742095 16 17 18 19 20 16 C 0.000000 17 C 1.396931 0.000000 18 C 2.416557 1.397204 0.000000 19 C 2.793604 2.422109 1.395921 0.000000 20 H 3.879732 3.410971 2.163683 1.086440 0.000000 21 H 3.403100 2.157440 1.087801 2.153869 2.492030 22 H 2.158428 1.087546 2.158935 3.407592 4.311038 23 H 1.087636 2.158442 3.403872 3.881231 4.967304 24 H 2.157153 3.405973 3.878133 3.404573 4.294881 25 H 4.028046 4.809966 4.554160 3.394561 3.715374 26 O 4.766890 4.980297 4.157435 2.787741 2.464759 27 H 5.596996 5.876675 5.053037 3.662366 3.249688 28 O 5.856699 6.369475 5.776919 4.467581 4.309506 29 H 6.483093 6.964143 6.366808 5.112407 4.918281 30 H 4.720062 4.890299 4.153867 2.994572 2.839302 21 22 23 24 25 21 H 0.000000 22 H 2.486925 0.000000 23 H 4.303888 2.488305 0.000000 24 H 4.965906 4.304614 2.480952 0.000000 25 H 5.504771 5.878116 4.716635 2.416850 0.000000 26 O 4.802858 6.036511 5.722009 3.977057 2.085603 27 H 5.673962 6.942883 6.518637 4.575751 2.370887 28 O 6.515995 7.433547 6.639240 4.499095 2.575229 29 H 7.056484 7.997364 7.239931 5.180486 3.475300 30 H 4.770175 5.882746 5.628217 4.118271 3.035904 26 27 28 29 30 26 O 0.000000 27 H 0.976962 0.000000 28 O 2.672437 2.113388 0.000000 29 H 3.549155 2.957195 0.973675 0.000000 30 H 2.632575 2.697452 2.089320 2.341042 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540211 1.513399 0.516709 2 6 0 -1.447198 0.322437 0.373923 3 6 0 -1.230508 -0.829635 1.139712 4 6 0 -2.030071 -1.958083 0.955373 5 6 0 -3.050770 -1.945468 0.001265 6 6 0 -3.271475 -0.797584 -0.764048 7 6 0 -2.470591 0.331294 -0.582591 8 1 0 -2.642650 1.231536 -1.167748 9 1 0 -4.067251 -0.782509 -1.505410 10 1 0 -3.675377 -2.824196 -0.140826 11 1 0 -1.855656 -2.848198 1.555360 12 1 0 -0.428975 -0.842741 1.876506 13 6 0 0.580451 1.526625 -0.533471 14 6 0 1.465633 0.321024 -0.386112 15 6 0 1.199894 -0.846465 -1.111156 16 6 0 1.977732 -1.988688 -0.916832 17 6 0 3.026117 -1.973179 0.006241 18 6 0 3.298153 -0.807207 0.726439 19 6 0 2.518538 0.335031 0.536468 20 1 0 2.736247 1.252885 1.075449 21 1 0 4.120603 -0.787273 1.438119 22 1 0 3.635949 -2.861387 0.154392 23 1 0 1.765788 -2.890484 -1.486740 24 1 0 0.382485 -0.859799 -1.830127 25 1 0 0.095900 1.520488 -1.524735 26 8 0 1.359428 2.705393 -0.363169 27 1 0 0.703769 3.419446 -0.241942 28 8 0 -1.227587 2.758305 0.305017 29 1 0 -1.921725 2.829097 0.984138 30 1 0 -0.057989 1.512544 1.507256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319082 0.4720750 0.3279808 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.0908813710 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000043 -0.000116 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -688.017421363 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. GetIJB would need an additional 55825407 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048674692D+00 E2= -0.2896968310D+00 alpha-beta T2 = 0.5389639748D+00 E2= -0.1565621441D+01 beta-beta T2 = 0.1048674692D+00 E2= -0.2896968310D+00 ANorm= 0.1322383800D+01 E2 = -0.2145015103D+01 EUMP2 = -0.69016243646547D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=3.31D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.64D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.41D-09 Max=9.79D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.54D-09 Max=4.44D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.22D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.27D-10 Max=7.18D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.96D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.62D-11 Max=5.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044342 0.000062149 0.000029180 2 6 0.000019651 0.000055643 0.000009912 3 6 0.000010243 -0.000057272 -0.000005068 4 6 -0.000026686 0.000039272 -0.000012368 5 6 -0.000002342 -0.000049508 -0.000014711 6 6 0.000013872 0.000055331 -0.000004448 7 6 -0.000029645 -0.000045059 0.000008117 8 1 0.000004191 0.000028549 -0.000037328 9 1 0.000010209 -0.000014664 -0.000003929 10 1 -0.000002368 0.000016006 -0.000001186 11 1 0.000001057 -0.000011070 0.000002531 12 1 -0.000006785 -0.000000197 -0.000001654 13 6 -0.000010495 0.000021806 0.000027388 14 6 -0.000000464 -0.000048083 0.000041695 15 6 -0.000005132 0.000025637 -0.000025003 16 6 0.000022416 0.000010924 -0.000010139 17 6 -0.000018889 -0.000019745 0.000020210 18 6 -0.000026791 0.000005280 -0.000008057 19 6 0.000034230 0.000035187 0.000007787 20 1 -0.000003442 -0.000019937 -0.000004192 21 1 0.000000209 -0.000002434 0.000006223 22 1 -0.000001302 0.000011034 0.000005370 23 1 0.000000388 -0.000005484 -0.000008380 24 1 0.000000271 -0.000003349 -0.000009099 25 1 0.000011741 0.000031155 0.000002741 26 8 -0.000030696 0.000012196 -0.000029281 27 1 -0.000005944 -0.000001861 -0.000004799 28 8 -0.000054893 -0.000104229 -0.000007282 29 1 0.000022342 0.000003945 0.000021168 30 1 0.000030710 -0.000031220 0.000004604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104229 RMS 0.000025956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073297 RMS 0.000018377 Search for a local minimum. Step number 30 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 22 26 27 28 29 30 DE= -1.15D-06 DEPred=-9.01D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.8212D-01 3.0931D-02 Trust test= 1.27D+00 RLast= 1.03D-02 DXMaxT set to 2.87D-01 ITU= 1 1 0 -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00350 0.00589 0.00707 0.00861 0.01376 Eigenvalues --- 0.01800 0.01949 0.02423 0.02584 0.02803 Eigenvalues --- 0.02814 0.02830 0.02839 0.02850 0.02853 Eigenvalues --- 0.02861 0.02862 0.02866 0.02867 0.02870 Eigenvalues --- 0.02874 0.02879 0.03164 0.05355 0.05804 Eigenvalues --- 0.06207 0.07834 0.08034 0.08343 0.15521 Eigenvalues --- 0.15794 0.15958 0.15994 0.15997 0.15999 Eigenvalues --- 0.16001 0.16002 0.16024 0.16117 0.16486 Eigenvalues --- 0.18278 0.19084 0.20221 0.21922 0.21993 Eigenvalues --- 0.22043 0.22133 0.22835 0.23412 0.23706 Eigenvalues --- 0.24825 0.25483 0.26398 0.31291 0.31811 Eigenvalues --- 0.31942 0.32721 0.32874 0.33216 0.33246 Eigenvalues --- 0.33257 0.33274 0.33303 0.33327 0.33364 Eigenvalues --- 0.33466 0.33606 0.38173 0.47092 0.49589 Eigenvalues --- 0.50394 0.50529 0.50635 0.51228 0.52813 Eigenvalues --- 0.54920 0.56247 0.56479 0.56696 0.56750 Eigenvalues --- 0.56901 0.57073 0.58926 0.61343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.45270732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54923 -0.38004 -0.05925 -0.04123 -0.06871 Iteration 1 RMS(Cart)= 0.00249111 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84176 -0.00006 -0.00004 -0.00007 -0.00011 2.84166 R2 2.90240 -0.00006 0.00001 -0.00011 -0.00010 2.90230 R3 2.71693 0.00001 0.00020 -0.00006 0.00015 2.71708 R4 2.08189 -0.00001 -0.00005 0.00000 -0.00005 2.08184 R5 2.64606 -0.00004 -0.00007 0.00004 -0.00004 2.64602 R6 2.64719 -0.00003 -0.00003 -0.00001 -0.00005 2.64714 R7 2.63661 -0.00002 -0.00003 0.00001 -0.00002 2.63659 R8 2.05754 0.00000 0.00002 -0.00004 -0.00001 2.05752 R9 2.64042 0.00000 -0.00006 0.00005 -0.00001 2.64040 R10 2.05512 0.00000 -0.00001 0.00000 -0.00001 2.05512 R11 2.64025 -0.00002 -0.00002 0.00000 -0.00001 2.64024 R12 2.05493 0.00000 0.00001 -0.00002 -0.00001 2.05492 R13 2.63798 -0.00001 -0.00008 0.00006 -0.00002 2.63796 R14 2.05547 0.00000 0.00000 -0.00001 -0.00001 2.05546 R15 2.05490 0.00000 -0.00006 0.00000 -0.00006 2.05484 R16 2.84009 0.00000 -0.00009 0.00002 -0.00007 2.84002 R17 2.08507 -0.00003 -0.00005 -0.00005 -0.00010 2.08498 R18 2.68933 0.00004 0.00033 -0.00014 0.00019 2.68952 R19 2.64517 -0.00003 -0.00013 0.00004 -0.00009 2.64508 R20 2.64559 0.00001 0.00005 0.00001 0.00007 2.64566 R21 2.63714 0.00000 0.00003 0.00002 0.00005 2.63719 R22 2.05733 -0.00001 0.00000 -0.00001 -0.00001 2.05732 R23 2.63982 -0.00003 -0.00012 0.00002 -0.00010 2.63972 R24 2.05533 0.00000 0.00000 -0.00001 -0.00001 2.05532 R25 2.64033 0.00000 0.00003 0.00004 0.00006 2.64040 R26 2.05516 0.00000 0.00000 -0.00002 -0.00001 2.05515 R27 2.63791 -0.00003 -0.00012 0.00003 -0.00009 2.63782 R28 2.05565 -0.00001 -0.00001 -0.00001 -0.00002 2.05563 R29 2.05307 -0.00001 -0.00004 0.00001 -0.00003 2.05305 R30 1.84619 0.00000 0.00005 -0.00003 0.00002 1.84621 R31 1.83998 0.00001 0.00001 0.00006 0.00007 1.84005 A1 1.96273 0.00003 0.00020 -0.00003 0.00017 1.96289 A2 1.96429 -0.00001 -0.00016 0.00004 -0.00013 1.96416 A3 1.92704 0.00000 0.00025 -0.00009 0.00015 1.92719 A4 1.81389 -0.00005 -0.00049 0.00001 -0.00048 1.81341 A5 1.87068 -0.00002 0.00005 -0.00018 -0.00012 1.87056 A6 1.92019 0.00005 0.00014 0.00025 0.00039 1.92058 A7 2.10174 0.00003 -0.00009 0.00005 -0.00004 2.10169 A8 2.09492 -0.00007 -0.00003 -0.00012 -0.00015 2.09476 A9 2.08483 0.00004 0.00009 0.00006 0.00015 2.08498 A10 2.09961 -0.00002 -0.00005 -0.00004 -0.00009 2.09952 A11 2.08738 0.00000 0.00005 0.00000 0.00004 2.08743 A12 2.09617 0.00002 0.00001 0.00004 0.00005 2.09622 A13 2.09618 0.00000 0.00000 0.00000 -0.00001 2.09618 A14 2.09114 0.00001 -0.00002 0.00002 0.00000 2.09114 A15 2.09587 0.00000 0.00002 -0.00001 0.00000 2.09587 A16 2.09076 0.00001 0.00001 0.00002 0.00003 2.09079 A17 2.09616 -0.00001 0.00002 -0.00002 0.00000 2.09616 A18 2.09624 0.00000 -0.00002 -0.00001 -0.00003 2.09621 A19 2.09736 0.00000 0.00002 -0.00001 0.00002 2.09737 A20 2.09475 0.00000 -0.00005 0.00001 -0.00005 2.09470 A21 2.09108 0.00000 0.00003 0.00000 0.00003 2.09111 A22 2.09761 -0.00002 -0.00007 -0.00004 -0.00011 2.09750 A23 2.08090 -0.00003 -0.00016 -0.00014 -0.00031 2.08060 A24 2.10454 0.00005 0.00023 0.00017 0.00040 2.10494 A25 1.93457 -0.00003 0.00003 -0.00009 -0.00006 1.93451 A26 1.86901 0.00000 0.00005 -0.00025 -0.00020 1.86881 A27 1.90149 -0.00001 -0.00025 0.00016 -0.00008 1.90140 A28 1.92014 0.00000 0.00023 -0.00013 0.00010 1.92024 A29 1.90744 0.00003 -0.00010 0.00027 0.00016 1.90760 A30 1.93103 0.00000 0.00004 0.00003 0.00007 1.93110 A31 2.10187 0.00001 0.00001 -0.00001 0.00000 2.10188 A32 2.09387 -0.00001 -0.00003 -0.00001 -0.00004 2.09384 A33 2.08572 0.00000 -0.00001 0.00000 0.00000 2.08572 A34 2.09987 0.00001 0.00003 0.00000 0.00003 2.09990 A35 2.08843 -0.00001 0.00001 -0.00001 0.00000 2.08843 A36 2.09489 0.00000 -0.00004 0.00001 -0.00003 2.09486 A37 2.09583 0.00000 -0.00003 0.00000 -0.00003 2.09580 A38 2.09101 0.00001 0.00000 0.00000 0.00000 2.09100 A39 2.09635 0.00000 0.00003 0.00000 0.00003 2.09638 A40 2.08977 0.00000 0.00001 0.00000 0.00001 2.08978 A41 2.09645 0.00000 0.00004 0.00000 0.00004 2.09650 A42 2.09688 0.00000 -0.00005 0.00000 -0.00005 2.09683 A43 2.09898 0.00000 0.00002 0.00000 0.00002 2.09899 A44 2.09408 0.00000 -0.00008 0.00000 -0.00007 2.09401 A45 2.09013 0.00000 0.00006 0.00000 0.00006 2.09018 A46 2.09616 0.00000 -0.00002 0.00000 -0.00003 2.09614 A47 2.07840 0.00000 -0.00007 -0.00001 -0.00008 2.07832 A48 2.10815 0.00000 0.00008 0.00001 0.00009 2.10825 A49 1.82646 0.00001 -0.00024 0.00004 -0.00019 1.82627 A50 1.87664 -0.00005 -0.00045 0.00012 -0.00033 1.87631 D1 1.66468 -0.00001 -0.00201 -0.00157 -0.00358 1.66110 D2 -1.41387 0.00000 -0.00131 -0.00143 -0.00274 -1.41661 D3 -2.57691 -0.00006 -0.00261 -0.00155 -0.00417 -2.58108 D4 0.62772 -0.00005 -0.00191 -0.00141 -0.00333 0.62439 D5 -0.42380 0.00000 -0.00237 -0.00126 -0.00364 -0.42743 D6 2.78084 0.00000 -0.00167 -0.00112 -0.00280 2.77804 D7 -1.08055 0.00000 -0.00023 0.00042 0.00020 -1.08035 D8 1.01405 -0.00001 0.00010 0.00006 0.00017 1.01422 D9 3.10316 -0.00002 0.00005 0.00004 0.00009 3.10326 D10 3.07330 0.00003 0.00019 0.00039 0.00058 3.07388 D11 -1.11528 0.00002 0.00052 0.00002 0.00054 -1.11474 D12 0.97383 0.00001 0.00047 0.00001 0.00047 0.97430 D13 1.04038 0.00000 0.00024 0.00017 0.00041 1.04079 D14 3.13498 -0.00001 0.00057 -0.00019 0.00038 3.13536 D15 -1.05910 -0.00002 0.00051 -0.00021 0.00030 -1.05879 D16 1.07161 0.00000 0.00252 -0.00122 0.00131 1.07291 D17 -3.08328 0.00000 0.00235 -0.00123 0.00113 -3.08215 D18 -1.08533 -0.00002 0.00224 -0.00132 0.00091 -1.08442 D19 -3.08290 0.00000 0.00018 -0.00013 0.00005 -3.08286 D20 0.05148 0.00001 0.00055 0.00018 0.00073 0.05221 D21 -0.00399 -0.00001 -0.00052 -0.00028 -0.00080 -0.00479 D22 3.13040 0.00000 -0.00015 0.00003 -0.00012 3.13028 D23 3.08537 0.00000 -0.00022 0.00012 -0.00009 3.08528 D24 -0.07389 -0.00001 -0.00072 -0.00020 -0.00092 -0.07481 D25 0.00621 0.00001 0.00048 0.00026 0.00074 0.00695 D26 3.13013 0.00000 -0.00001 -0.00007 -0.00008 3.13005 D27 0.00302 0.00001 0.00050 0.00030 0.00081 0.00383 D28 -3.14023 0.00000 -0.00008 0.00006 -0.00002 -3.14024 D29 -3.13133 0.00000 0.00013 -0.00001 0.00012 -3.13121 D30 0.00861 -0.00001 -0.00045 -0.00025 -0.00070 0.00790 D31 -0.00422 -0.00001 -0.00044 -0.00031 -0.00075 -0.00497 D32 -3.13918 0.00000 0.00005 0.00002 0.00007 -3.13911 D33 3.13903 0.00000 0.00014 -0.00007 0.00007 3.13910 D34 0.00407 0.00001 0.00063 0.00026 0.00090 0.00497 D35 0.00645 0.00001 0.00040 0.00029 0.00070 0.00715 D36 -3.13789 0.00000 -0.00007 -0.00008 -0.00015 -3.13804 D37 3.14141 0.00000 -0.00009 -0.00004 -0.00013 3.14128 D38 -0.00293 -0.00001 -0.00057 -0.00041 -0.00097 -0.00390 D39 -0.00748 -0.00001 -0.00043 -0.00027 -0.00070 -0.00817 D40 -3.13115 0.00001 0.00008 0.00006 0.00015 -3.13101 D41 3.13686 0.00000 0.00005 0.00010 0.00015 3.13701 D42 0.01318 0.00002 0.00056 0.00043 0.00099 0.01417 D43 1.60588 0.00000 0.00015 0.00048 0.00063 1.60651 D44 -1.47246 0.00001 0.00069 0.00067 0.00136 -1.47109 D45 -0.45792 0.00001 -0.00008 0.00093 0.00085 -0.45707 D46 2.74692 0.00002 0.00046 0.00112 0.00158 2.74851 D47 -2.58137 -0.00001 -0.00021 0.00080 0.00059 -2.58078 D48 0.62347 0.00000 0.00033 0.00099 0.00132 0.62480 D49 -0.78029 -0.00001 0.00085 -0.00041 0.00043 -0.77986 D50 -2.89641 0.00001 0.00103 -0.00057 0.00046 -2.89596 D51 1.26992 -0.00001 0.00078 -0.00061 0.00018 1.27009 D52 -3.07855 0.00001 0.00057 0.00011 0.00067 -3.07787 D53 0.06425 0.00001 0.00065 0.00022 0.00088 0.06513 D54 0.00009 0.00000 0.00003 -0.00009 -0.00006 0.00003 D55 -3.14030 0.00000 0.00011 0.00003 0.00015 -3.14016 D56 3.08234 -0.00001 -0.00056 -0.00015 -0.00071 3.08164 D57 -0.09195 -0.00002 -0.00084 -0.00024 -0.00108 -0.09303 D58 0.00342 0.00000 -0.00002 0.00004 0.00002 0.00344 D59 3.11231 -0.00001 -0.00030 -0.00005 -0.00035 3.11196 D60 0.00217 0.00000 0.00006 0.00012 0.00018 0.00235 D61 -3.13851 0.00000 0.00012 0.00008 0.00020 -3.13831 D62 -3.14063 0.00000 -0.00002 0.00000 -0.00003 -3.14066 D63 0.00188 0.00000 0.00003 -0.00004 -0.00001 0.00187 D64 -0.00789 0.00000 -0.00016 -0.00010 -0.00026 -0.00816 D65 -3.13602 -0.00001 -0.00024 -0.00011 -0.00035 -3.13637 D66 3.13278 0.00000 -0.00021 -0.00006 -0.00028 3.13250 D67 0.00465 -0.00001 -0.00029 -0.00008 -0.00037 0.00428 D68 0.01142 0.00000 0.00017 0.00006 0.00023 0.01165 D69 -3.12963 0.00000 0.00011 -0.00002 0.00009 -3.12955 D70 3.13955 0.00000 0.00025 0.00007 0.00032 3.13987 D71 -0.00151 0.00000 0.00019 -0.00001 0.00018 -0.00133 D72 -0.00921 0.00000 -0.00008 -0.00003 -0.00011 -0.00931 D73 -3.11754 0.00001 0.00021 0.00007 0.00028 -3.11726 D74 3.13185 0.00000 -0.00002 0.00005 0.00003 3.13188 D75 0.02352 0.00001 0.00027 0.00015 0.00042 0.02394 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011514 0.001800 NO RMS Displacement 0.002491 0.001200 NO Predicted change in Energy=-3.636533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423535 -0.048202 -0.204928 2 6 0 -0.009230 -0.056116 1.240590 3 6 0 1.282388 0.338631 1.610049 4 6 0 1.686837 0.263890 2.943271 5 6 0 0.804829 -0.210465 3.917609 6 6 0 -0.485357 -0.604087 3.553580 7 6 0 -0.890625 -0.532335 2.219680 8 1 0 -1.896257 -0.827574 1.929991 9 1 0 -1.176044 -0.970786 4.309607 10 1 0 1.119290 -0.266534 4.957052 11 1 0 2.691411 0.573725 3.221726 12 1 0 1.972851 0.699143 0.849282 13 6 0 -0.254957 -1.421638 -0.871284 14 6 0 1.186614 -1.846417 -0.863315 15 6 0 1.691546 -2.621245 0.187349 16 6 0 3.046974 -2.950477 0.231583 17 6 0 3.908851 -2.504930 -0.773370 18 6 0 3.406468 -1.737195 -1.827158 19 6 0 2.051798 -1.403395 -1.870910 20 1 0 1.647668 -0.825992 -2.697715 21 1 0 4.072019 -1.397634 -2.617746 22 1 0 4.964329 -2.765185 -0.742131 23 1 0 3.429896 -3.555578 1.050216 24 1 0 1.020767 -2.968226 0.971505 25 1 0 -0.863235 -2.138633 -0.294019 26 8 0 -0.714475 -1.342275 -2.215952 27 1 0 -1.557411 -0.851528 -2.160237 28 8 0 -1.819601 0.249939 -0.376472 29 1 0 -1.974857 1.141757 -0.017765 30 1 0 0.188416 0.667878 -0.776249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503740 0.000000 3 C 2.520705 1.400214 0.000000 4 C 3.802923 2.424493 1.395222 0.000000 5 C 4.304709 2.802311 2.419587 1.397242 0.000000 6 C 3.799896 2.424230 2.791227 2.417496 1.397152 7 C 2.516204 1.400807 2.419135 2.793003 2.420976 8 H 2.708175 2.152044 3.400909 3.880283 3.409885 9 H 4.668881 3.408363 3.878926 3.404024 2.157685 10 H 5.392032 3.889720 3.405181 2.158419 1.087415 11 H 4.672433 3.408087 2.153628 1.087522 2.158332 12 H 2.722599 2.156892 1.088795 2.157786 3.406801 13 C 1.535831 2.526865 3.408665 4.600261 5.052088 14 C 2.501926 3.010255 3.301687 4.381063 5.067478 15 C 3.353803 3.252975 3.309435 3.989879 4.529125 16 C 4.545126 4.328487 3.978965 4.419884 5.110936 17 C 5.012804 5.040247 4.545860 5.139760 6.074933 18 C 4.489237 4.889181 4.542594 5.451464 6.488588 19 C 3.277090 3.967925 3.967837 5.107776 6.040279 20 H 3.332991 4.341460 4.477345 5.745442 6.697147 21 H 5.277562 5.774342 5.354523 6.274924 7.402349 22 H 6.058024 6.000543 5.359395 5.787870 6.748423 23 H 5.359664 4.910200 4.482195 4.605459 5.128616 24 H 3.463602 3.100595 3.378090 3.844228 4.041214 25 H 2.138031 2.724193 3.790252 4.770223 4.923218 26 O 2.409043 3.754898 4.631543 5.913006 6.419489 27 H 2.398800 3.820362 4.867853 6.149398 6.552202 28 O 1.437817 2.446632 3.684626 4.828664 5.053587 29 H 1.964086 2.623366 3.728865 4.790239 5.004231 30 H 1.101664 2.151946 2.645675 4.030298 4.814951 6 7 8 9 10 6 C 0.000000 7 C 1.395951 0.000000 8 H 2.162551 1.087374 0.000000 9 H 1.087700 2.154413 2.490339 0.000000 10 H 2.158371 3.406407 4.309453 2.486707 0.000000 11 H 3.404294 3.880521 4.967788 4.304207 2.487762 12 H 3.880003 3.405000 4.297534 4.967700 4.305215 13 C 4.505652 3.278566 3.300594 5.281411 6.098551 14 C 4.883424 3.942917 4.283071 5.753955 6.031354 15 C 4.487689 3.893780 4.373373 5.285839 5.349973 16 C 5.386889 5.030370 5.641528 6.195428 5.766244 17 C 6.453276 5.990363 6.619741 7.351626 6.754984 18 C 6.736659 6.024416 6.562200 7.697186 7.308867 19 C 6.041618 5.113661 5.510496 6.986051 6.984490 20 H 6.608913 5.541656 5.828815 7.556248 7.693351 21 H 7.712630 6.984073 7.525105 8.701297 8.208262 22 H 7.267913 6.930976 7.613292 8.151325 7.314935 23 H 5.505210 5.401346 6.048464 6.206404 5.605362 24 H 3.811126 3.338402 3.743010 4.467513 4.815956 25 H 4.159524 2.983224 2.780689 4.759735 5.916832 26 O 5.821075 4.512412 4.341701 6.552401 7.481437 27 H 5.818782 4.441865 4.104309 6.482171 7.626450 28 O 4.237320 2.866175 2.546897 4.885046 6.111490 29 H 4.245125 2.997383 2.770956 4.881299 6.025433 30 H 4.562815 3.403003 3.729072 5.514789 5.883060 11 12 13 14 15 11 H 0.000000 12 H 2.482045 0.000000 13 C 5.423586 3.524371 0.000000 14 C 4.980869 3.167180 1.502874 0.000000 15 C 4.518297 3.397391 2.519650 1.399717 0.000000 16 C 4.635447 3.854220 3.802159 2.424600 1.395541 17 C 5.188552 4.080096 4.303535 2.802196 2.419288 18 C 5.598471 3.892856 3.797276 2.422534 2.789398 19 C 5.500277 3.438945 2.514101 1.400022 2.418547 20 H 6.171579 3.874658 2.703818 2.149155 3.398302 21 H 6.315993 4.563251 4.666201 3.406611 3.877169 22 H 5.659208 4.845937 5.390987 3.889723 3.405255 23 H 4.723553 4.501778 4.671617 3.408099 2.153922 24 H 4.516632 3.790910 2.723101 2.156971 1.088687 25 H 5.687957 4.171749 1.103322 2.147410 2.644151 26 O 6.696226 4.559031 1.423230 2.387033 3.633257 27 H 7.003524 4.891271 1.919064 3.193977 4.381641 28 O 5.779368 4.010854 2.342460 3.697168 4.570530 29 H 5.708854 4.065966 3.202741 4.431596 5.257830 30 H 4.717801 2.414029 2.138151 2.706596 3.742493 16 17 18 19 20 16 C 0.000000 17 C 1.396881 0.000000 18 C 2.416548 1.397238 0.000000 19 C 2.793621 2.422111 1.395875 0.000000 20 H 3.879727 3.410995 2.163686 1.086426 0.000000 21 H 3.403046 2.157418 1.087792 2.153855 2.492116 22 H 2.158403 1.087539 2.158929 3.407558 4.311034 23 H 1.087628 2.158408 3.403872 3.881240 4.967290 24 H 2.157153 3.405915 3.878081 3.404562 4.294805 25 H 4.028037 4.810069 4.554342 3.394787 3.715565 26 O 4.767100 4.980759 4.158040 2.788379 2.465435 27 H 5.597030 5.876832 5.053260 3.662602 3.249934 28 O 5.856274 6.368830 5.776243 4.467056 4.309032 29 H 6.482850 6.963282 6.365605 5.111350 4.916998 30 H 4.720124 4.889617 4.152667 2.993434 2.837798 21 22 23 24 25 21 H 0.000000 22 H 2.486835 0.000000 23 H 4.303835 2.488315 0.000000 24 H 4.965845 4.304585 2.480943 0.000000 25 H 5.505045 5.878254 4.716532 2.416452 0.000000 26 O 4.803648 6.037022 5.722095 3.976765 2.085700 27 H 5.674330 6.943068 6.518598 4.575502 2.370926 28 O 6.515289 7.432791 6.638871 4.499035 2.574239 29 H 7.055007 7.996325 7.239952 5.181157 3.474619 30 H 4.768629 5.881873 5.628565 4.119309 3.035626 26 27 28 29 30 26 O 0.000000 27 H 0.976973 0.000000 28 O 2.672102 2.112768 0.000000 29 H 3.548380 2.955949 0.973712 0.000000 30 H 2.632237 2.696652 2.089648 2.340857 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540735 1.513135 0.516856 2 6 0 -1.447051 0.321690 0.374432 3 6 0 -1.226851 -0.831746 1.137124 4 6 0 -2.025956 -1.960516 0.952854 5 6 0 -3.048993 -1.947116 0.001277 6 6 0 -3.273097 -0.797845 -0.760948 7 6 0 -2.472754 0.331415 -0.579558 8 1 0 -2.647194 1.232928 -1.161991 9 1 0 -4.070628 -0.782289 -1.500404 10 1 0 -3.673285 -2.826076 -0.140711 11 1 0 -1.848864 -2.851755 1.550379 12 1 0 -0.423425 -0.845430 1.871831 13 6 0 0.579633 1.527164 -0.533551 14 6 0 1.465426 0.322010 -0.386566 15 6 0 1.200567 -0.845209 -1.112279 16 6 0 1.978472 -1.987384 -0.917765 17 6 0 3.025886 -1.972090 0.006337 18 6 0 3.297136 -0.806295 0.727183 19 6 0 2.517518 0.335849 0.536998 20 1 0 2.734717 1.253652 1.076242 21 1 0 4.118930 -0.786583 1.439614 22 1 0 3.635593 -2.860301 0.154926 23 1 0 1.767302 -2.888920 -1.488358 24 1 0 0.383905 -0.858368 -1.832092 25 1 0 0.094673 1.520919 -1.524558 26 8 0 1.357911 2.706506 -0.363199 27 1 0 0.701659 3.419921 -0.241341 28 8 0 -1.228918 2.757575 0.304512 29 1 0 -1.922352 2.828499 0.984391 30 1 0 -0.058170 1.512784 1.507206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319485 0.4723063 0.3280178 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1655255775 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 -0.000125 -0.000254 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -688.017386410 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. GetIJB would need an additional 55825509 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048705252D+00 E2= -0.2897047991D+00 alpha-beta T2 = 0.5389699230D+00 E2= -0.1565640883D+01 beta-beta T2 = 0.1048705252D+00 E2= -0.2897047991D+00 ANorm= 0.1322388360D+01 E2 = -0.2145050481D+01 EUMP2 = -0.69016243689137D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.70D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=9.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.58D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.28D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.29D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.00D-11 Max=1.90D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=6.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032133 0.000005355 0.000002552 2 6 0.000015319 0.000015235 -0.000001459 3 6 0.000011285 -0.000017792 0.000016192 4 6 -0.000008217 0.000015366 -0.000024567 5 6 -0.000022100 -0.000023631 -0.000003555 6 6 0.000013206 0.000017442 0.000008835 7 6 0.000001107 0.000003522 0.000004820 8 1 -0.000003534 -0.000005464 -0.000005788 9 1 0.000000706 -0.000005240 -0.000000087 10 1 0.000002680 0.000007181 0.000002089 11 1 0.000000955 -0.000003235 0.000004305 12 1 -0.000001858 0.000000945 -0.000001516 13 6 0.000020347 -0.000011635 -0.000026389 14 6 0.000004654 -0.000018766 0.000011143 15 6 0.000009442 -0.000007455 -0.000015098 16 6 -0.000010738 0.000000828 0.000001828 17 6 -0.000007879 0.000009299 -0.000008645 18 6 0.000011461 -0.000004390 0.000003331 19 6 -0.000010331 0.000003588 0.000020624 20 1 0.000000343 0.000000380 -0.000011476 21 1 0.000000559 0.000001727 -0.000001694 22 1 0.000000960 -0.000001278 0.000001572 23 1 0.000003820 -0.000001039 -0.000000038 24 1 -0.000003141 0.000001145 -0.000002529 25 1 -0.000003652 -0.000001142 0.000005007 26 8 0.000004532 0.000010026 0.000033602 27 1 -0.000007284 -0.000013500 -0.000012994 28 8 0.000017170 0.000031186 -0.000001810 29 1 -0.000008813 -0.000016324 0.000004916 30 1 0.000001136 0.000007665 -0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033602 RMS 0.000011427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031004 RMS 0.000006403 Search for a local minimum. Step number 31 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 22 26 27 28 29 30 31 DE= -4.26D-07 DEPred=-3.64D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.81D-03 DXMaxT set to 2.87D-01 ITU= 0 1 1 0 -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.00540 0.00598 0.00845 0.01346 Eigenvalues --- 0.01796 0.01949 0.02374 0.02581 0.02799 Eigenvalues --- 0.02812 0.02831 0.02839 0.02850 0.02854 Eigenvalues --- 0.02861 0.02863 0.02866 0.02868 0.02871 Eigenvalues --- 0.02874 0.02878 0.03169 0.05305 0.05855 Eigenvalues --- 0.06210 0.07832 0.08166 0.08439 0.15417 Eigenvalues --- 0.15769 0.15958 0.15993 0.15997 0.15999 Eigenvalues --- 0.16001 0.16002 0.16023 0.16124 0.16476 Eigenvalues --- 0.18129 0.19230 0.20264 0.21931 0.21991 Eigenvalues --- 0.22056 0.22141 0.22890 0.23518 0.23791 Eigenvalues --- 0.24618 0.25550 0.26178 0.31549 0.31855 Eigenvalues --- 0.31923 0.32872 0.33215 0.33246 0.33247 Eigenvalues --- 0.33271 0.33300 0.33326 0.33350 0.33452 Eigenvalues --- 0.33595 0.33998 0.38009 0.46662 0.49393 Eigenvalues --- 0.50364 0.50505 0.50642 0.51346 0.52693 Eigenvalues --- 0.54818 0.56217 0.56496 0.56710 0.56758 Eigenvalues --- 0.56923 0.57069 0.58934 0.61300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.90556706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12736 -0.12278 0.00482 0.00040 -0.00980 Iteration 1 RMS(Cart)= 0.00077362 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84166 0.00000 -0.00007 0.00007 0.00000 2.84166 R2 2.90230 0.00003 0.00000 0.00008 0.00008 2.90237 R3 2.71708 -0.00001 0.00009 -0.00011 -0.00002 2.71706 R4 2.08184 0.00001 0.00001 0.00001 0.00002 2.08187 R5 2.64602 0.00000 -0.00003 0.00002 -0.00001 2.64601 R6 2.64714 0.00000 0.00000 0.00000 0.00000 2.64714 R7 2.63659 -0.00002 -0.00003 -0.00001 -0.00004 2.63655 R8 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R9 2.64040 0.00001 -0.00001 0.00002 0.00001 2.64041 R10 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R11 2.64024 -0.00002 -0.00003 -0.00002 -0.00005 2.64019 R12 2.05492 0.00000 0.00000 0.00000 0.00001 2.05492 R13 2.63796 0.00000 -0.00002 0.00002 0.00000 2.63797 R14 2.05546 0.00000 0.00000 0.00000 0.00001 2.05546 R15 2.05484 0.00001 -0.00002 0.00003 0.00001 2.05485 R16 2.84002 0.00000 0.00000 -0.00003 -0.00003 2.83999 R17 2.08498 0.00001 -0.00001 0.00003 0.00002 2.08499 R18 2.68952 -0.00002 0.00006 -0.00011 -0.00005 2.68947 R19 2.64508 -0.00001 -0.00004 0.00001 -0.00003 2.64505 R20 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64564 R21 2.63719 -0.00001 -0.00001 -0.00001 -0.00002 2.63717 R22 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R23 2.63972 0.00000 -0.00003 0.00002 -0.00001 2.63971 R24 2.05532 0.00000 0.00000 0.00000 0.00001 2.05533 R25 2.64040 -0.00001 -0.00001 -0.00001 -0.00002 2.64038 R26 2.05515 0.00000 0.00000 0.00000 0.00000 2.05516 R27 2.63782 0.00000 -0.00003 0.00002 -0.00001 2.63781 R28 2.05563 0.00000 0.00000 0.00000 0.00001 2.05563 R29 2.05305 0.00001 0.00000 0.00003 0.00002 2.05307 R30 1.84621 0.00000 0.00002 -0.00003 -0.00001 1.84620 R31 1.84005 -0.00001 -0.00002 0.00001 -0.00001 1.84004 A1 1.96289 0.00000 0.00003 -0.00003 0.00000 1.96289 A2 1.96416 -0.00001 -0.00003 -0.00002 -0.00005 1.96411 A3 1.92719 0.00000 0.00005 -0.00003 0.00002 1.92721 A4 1.81341 0.00001 -0.00003 0.00003 0.00000 1.81341 A5 1.87056 0.00000 -0.00005 0.00006 0.00001 1.87057 A6 1.92058 0.00000 0.00002 0.00000 0.00001 1.92059 A7 2.10169 0.00001 0.00003 0.00002 0.00005 2.10174 A8 2.09476 -0.00001 -0.00006 0.00000 -0.00007 2.09470 A9 2.08498 0.00000 0.00003 -0.00002 0.00001 2.08499 A10 2.09952 0.00000 -0.00003 0.00001 -0.00002 2.09949 A11 2.08743 0.00000 0.00001 -0.00001 0.00000 2.08743 A12 2.09622 0.00000 0.00002 0.00000 0.00002 2.09625 A13 2.09618 0.00000 0.00001 0.00001 0.00002 2.09619 A14 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A15 2.09587 -0.00001 -0.00001 -0.00002 -0.00003 2.09584 A16 2.09079 0.00000 0.00001 0.00000 0.00001 2.09080 A17 2.09616 -0.00001 -0.00001 -0.00001 -0.00002 2.09614 A18 2.09621 0.00000 0.00000 0.00001 0.00001 2.09622 A19 2.09737 0.00000 -0.00001 -0.00001 -0.00002 2.09736 A20 2.09470 0.00000 0.00000 0.00001 0.00001 2.09471 A21 2.09111 0.00000 0.00001 0.00000 0.00001 2.09112 A22 2.09750 0.00000 -0.00002 0.00002 0.00000 2.09750 A23 2.08060 0.00000 -0.00006 -0.00001 -0.00007 2.08053 A24 2.10494 0.00000 0.00008 -0.00001 0.00007 2.10501 A25 1.93451 0.00001 -0.00004 0.00005 0.00001 1.93452 A26 1.86881 0.00000 0.00007 -0.00008 -0.00001 1.86879 A27 1.90140 0.00000 -0.00006 0.00009 0.00003 1.90144 A28 1.92024 0.00000 0.00007 -0.00007 0.00001 1.92025 A29 1.90760 -0.00001 -0.00002 -0.00006 -0.00007 1.90753 A30 1.93110 0.00000 -0.00002 0.00006 0.00004 1.93114 A31 2.10188 0.00001 0.00002 0.00002 0.00004 2.10192 A32 2.09384 -0.00001 -0.00002 -0.00003 -0.00005 2.09379 A33 2.08572 0.00000 0.00000 0.00001 0.00000 2.08572 A34 2.09990 0.00000 0.00000 -0.00001 0.00000 2.09989 A35 2.08843 0.00000 -0.00001 -0.00001 -0.00002 2.08841 A36 2.09486 0.00000 0.00000 0.00002 0.00002 2.09488 A37 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A38 2.09100 0.00000 0.00001 0.00000 0.00001 2.09102 A39 2.09638 0.00000 -0.00001 0.00000 -0.00001 2.09637 A40 2.08978 0.00000 0.00001 0.00000 0.00001 2.08979 A41 2.09650 0.00000 0.00000 -0.00001 -0.00001 2.09649 A42 2.09683 0.00000 -0.00001 0.00000 0.00000 2.09683 A43 2.09899 -0.00001 -0.00001 -0.00001 -0.00002 2.09897 A44 2.09401 0.00000 -0.00001 0.00002 0.00001 2.09402 A45 2.09018 0.00000 0.00002 -0.00001 0.00001 2.09019 A46 2.09614 0.00000 0.00000 0.00001 0.00001 2.09615 A47 2.07832 0.00000 -0.00001 0.00003 0.00002 2.07834 A48 2.10825 -0.00001 0.00000 -0.00004 -0.00003 2.10821 A49 1.82627 0.00003 0.00004 0.00010 0.00013 1.82640 A50 1.87631 0.00002 0.00003 -0.00003 0.00000 1.87631 D1 1.66110 -0.00001 -0.00010 -0.00047 -0.00056 1.66054 D2 -1.41661 -0.00001 -0.00005 -0.00041 -0.00046 -1.41707 D3 -2.58108 0.00000 -0.00013 -0.00046 -0.00059 -2.58167 D4 0.62439 0.00000 -0.00008 -0.00041 -0.00049 0.62390 D5 -0.42743 -0.00001 -0.00009 -0.00050 -0.00059 -0.42802 D6 2.77804 0.00000 -0.00004 -0.00045 -0.00049 2.77755 D7 -1.08035 0.00000 -0.00022 0.00007 -0.00015 -1.08050 D8 1.01422 0.00000 -0.00011 -0.00003 -0.00014 1.01408 D9 3.10326 0.00000 -0.00013 0.00005 -0.00009 3.10317 D10 3.07388 0.00000 -0.00019 0.00009 -0.00009 3.07379 D11 -1.11474 0.00000 -0.00008 -0.00001 -0.00009 -1.11482 D12 0.97430 0.00000 -0.00010 0.00007 -0.00003 0.97427 D13 1.04079 0.00000 -0.00017 0.00006 -0.00012 1.04067 D14 3.13536 0.00000 -0.00007 -0.00004 -0.00011 3.13525 D15 -1.05879 0.00000 -0.00009 0.00003 -0.00005 -1.05885 D16 1.07291 -0.00001 -0.00140 -0.00039 -0.00179 1.07113 D17 -3.08215 -0.00001 -0.00139 -0.00042 -0.00181 -3.08397 D18 -1.08442 0.00000 -0.00145 -0.00034 -0.00179 -1.08621 D19 -3.08286 0.00000 -0.00012 -0.00004 -0.00016 -3.08302 D20 0.05221 0.00000 -0.00001 0.00012 0.00011 0.05232 D21 -0.00479 0.00000 -0.00017 -0.00009 -0.00026 -0.00505 D22 3.13028 0.00000 -0.00006 0.00007 0.00001 3.13029 D23 3.08528 0.00000 0.00012 0.00001 0.00013 3.08541 D24 -0.07481 0.00000 0.00017 -0.00009 0.00008 -0.07473 D25 0.00695 0.00000 0.00017 0.00006 0.00023 0.00718 D26 3.13005 0.00000 0.00022 -0.00004 0.00018 3.13023 D27 0.00383 0.00000 0.00014 0.00011 0.00025 0.00407 D28 -3.14024 0.00000 -0.00001 0.00004 0.00003 -3.14022 D29 -3.13121 0.00000 0.00003 -0.00005 -0.00002 -3.13123 D30 0.00790 0.00000 -0.00012 -0.00012 -0.00024 0.00766 D31 -0.00497 0.00000 -0.00009 -0.00011 -0.00020 -0.00517 D32 -3.13911 0.00000 -0.00001 0.00004 0.00003 -3.13908 D33 3.13910 0.00000 0.00005 -0.00003 0.00002 3.13913 D34 0.00497 0.00000 0.00014 0.00012 0.00025 0.00522 D35 0.00715 0.00000 0.00009 0.00008 0.00017 0.00731 D36 -3.13804 0.00000 -0.00008 -0.00003 -0.00011 -3.13815 D37 3.14128 0.00000 0.00001 -0.00007 -0.00006 3.14122 D38 -0.00390 0.00000 -0.00016 -0.00018 -0.00034 -0.00424 D39 -0.00817 0.00000 -0.00013 -0.00006 -0.00018 -0.00836 D40 -3.13101 0.00000 -0.00018 0.00005 -0.00014 -3.13114 D41 3.13701 0.00000 0.00004 0.00005 0.00009 3.13710 D42 0.01417 0.00000 -0.00001 0.00015 0.00014 0.01431 D43 1.60651 0.00001 0.00028 0.00058 0.00086 1.60737 D44 -1.47109 0.00001 0.00042 0.00049 0.00092 -1.47018 D45 -0.45707 0.00000 0.00018 0.00069 0.00086 -0.45621 D46 2.74851 0.00000 0.00032 0.00060 0.00092 2.74943 D47 -2.58078 0.00001 0.00017 0.00069 0.00086 -2.57992 D48 0.62480 0.00001 0.00031 0.00061 0.00092 0.62572 D49 -0.77986 -0.00001 -0.00005 -0.00066 -0.00071 -0.78057 D50 -2.89596 -0.00001 0.00005 -0.00075 -0.00070 -2.89665 D51 1.27009 -0.00001 -0.00001 -0.00066 -0.00068 1.26941 D52 -3.07787 0.00000 0.00019 -0.00012 0.00007 -3.07780 D53 0.06513 0.00000 0.00018 -0.00009 0.00009 0.06522 D54 0.00003 0.00000 0.00005 -0.00003 0.00001 0.00004 D55 -3.14016 0.00000 0.00004 0.00000 0.00004 -3.14012 D56 3.08164 0.00000 -0.00020 0.00012 -0.00008 3.08156 D57 -0.09303 0.00000 -0.00025 0.00012 -0.00013 -0.09316 D58 0.00344 0.00000 -0.00006 0.00003 -0.00003 0.00341 D59 3.11196 0.00000 -0.00011 0.00003 -0.00008 3.11188 D60 0.00235 0.00000 0.00001 0.00003 0.00004 0.00238 D61 -3.13831 0.00000 -0.00001 0.00001 0.00000 -3.13832 D62 -3.14066 0.00000 0.00002 -0.00001 0.00001 -3.14065 D63 0.00187 0.00000 0.00000 -0.00003 -0.00003 0.00184 D64 -0.00816 0.00000 -0.00005 -0.00002 -0.00007 -0.00823 D65 -3.13637 0.00000 -0.00006 0.00002 -0.00003 -3.13641 D66 3.13250 0.00000 -0.00004 0.00000 -0.00003 3.13247 D67 0.00428 0.00000 -0.00004 0.00005 0.00001 0.00429 D68 0.01165 0.00000 0.00004 0.00001 0.00005 0.01170 D69 -3.12955 0.00000 0.00005 -0.00003 0.00002 -3.12953 D70 3.13987 0.00000 0.00004 -0.00003 0.00002 3.13988 D71 -0.00133 0.00000 0.00005 -0.00007 -0.00002 -0.00135 D72 -0.00931 0.00000 0.00002 -0.00002 0.00000 -0.00932 D73 -3.11726 0.00000 0.00007 -0.00002 0.00004 -3.11721 D74 3.13188 0.00000 0.00001 0.00003 0.00003 3.13192 D75 0.02394 0.00000 0.00006 0.00002 0.00008 0.02402 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-6.171346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423457 -0.048308 -0.205005 2 6 0 -0.009159 -0.056009 1.240516 3 6 0 1.282656 0.338122 1.609921 4 6 0 1.686900 0.263707 2.943202 5 6 0 0.804608 -0.209975 3.917616 6 6 0 -0.485740 -0.603028 3.553639 7 6 0 -0.890835 -0.531572 2.219670 8 1 0 -1.896551 -0.826476 1.929907 9 1 0 -1.176613 -0.969298 4.309707 10 1 0 1.118946 -0.265747 4.957116 11 1 0 2.691621 0.573075 3.221654 12 1 0 1.973325 0.698126 0.849099 13 6 0 -0.254890 -1.421883 -0.871170 14 6 0 1.186682 -1.846596 -0.863324 15 6 0 1.691584 -2.622087 0.186845 16 6 0 3.047038 -2.951184 0.230998 17 6 0 3.908974 -2.504798 -0.773524 18 6 0 3.406622 -1.736428 -1.826851 19 6 0 2.051916 -1.402785 -1.870520 20 1 0 1.647812 -0.824909 -2.697023 21 1 0 4.072223 -1.396218 -2.617124 22 1 0 4.964486 -2.764927 -0.742328 23 1 0 3.429957 -3.556809 1.049248 24 1 0 1.020741 -2.969706 0.970664 25 1 0 -0.863070 -2.138807 -0.293698 26 8 0 -0.714490 -1.342796 -2.215797 27 1 0 -1.557776 -0.852656 -2.160172 28 8 0 -1.819524 0.249790 -0.376529 29 1 0 -1.975098 1.140992 -0.016446 30 1 0 0.188480 0.667704 -0.776450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503739 0.000000 3 C 2.520735 1.400209 0.000000 4 C 3.802916 2.424453 1.395202 0.000000 5 C 4.304681 2.802283 2.419586 1.397246 0.000000 6 C 3.799868 2.424232 2.791241 2.417483 1.397128 7 C 2.516155 1.400806 2.419137 2.792970 2.420944 8 H 2.708025 2.152006 3.400887 3.880256 3.409886 9 H 4.668842 3.408370 3.878943 3.404019 2.157671 10 H 5.392011 3.889695 3.405169 2.158412 1.087419 11 H 4.672453 3.408059 2.153618 1.087524 2.158321 12 H 2.722658 2.156889 1.088796 2.157783 3.406808 13 C 1.535871 2.526898 3.408442 4.600130 5.052101 14 C 2.501954 3.010379 3.301385 4.381009 5.067731 15 C 3.354294 3.253845 3.309865 3.990656 4.530305 16 C 4.545451 4.329146 3.979197 4.420583 5.112130 17 C 5.012736 5.040306 4.545388 5.139677 6.075367 18 C 4.488836 4.888774 4.541629 5.450816 6.488408 19 C 3.276587 3.967414 3.966861 5.107088 6.039957 20 H 3.332180 4.340619 4.476131 5.744454 6.696461 21 H 5.276961 5.773666 5.353272 6.273941 7.401844 22 H 6.057943 6.000587 5.358905 5.787774 6.748884 23 H 5.360180 4.911181 4.482828 4.606696 5.130427 24 H 3.464458 3.102119 3.379197 3.845729 4.043185 25 H 2.138063 2.724156 3.789866 4.769899 4.923079 26 O 2.409084 3.754919 4.631436 5.912935 6.419478 27 H 2.399236 3.820672 4.868224 6.149684 6.552358 28 O 1.437806 2.446584 3.684740 4.828646 5.053428 29 H 1.964072 2.622534 3.728623 4.789507 5.002872 30 H 1.101676 2.151969 2.645867 4.030420 4.814996 6 7 8 9 10 6 C 0.000000 7 C 1.395951 0.000000 8 H 2.162596 1.087380 0.000000 9 H 1.087703 2.154420 2.490413 0.000000 10 H 2.158361 3.406390 4.309482 2.486708 0.000000 11 H 3.404270 3.880491 4.967764 4.304185 2.487722 12 H 3.880018 3.405002 4.297499 4.967718 4.305209 13 C 4.505857 3.278776 3.300847 5.281656 6.098606 14 C 4.883955 3.943377 4.283587 5.754569 6.031683 15 C 4.489169 3.895064 4.374609 5.287368 5.351237 16 C 5.388348 5.031519 5.642672 6.197013 5.767608 17 C 6.454036 5.990910 6.620380 7.352564 6.755579 18 C 6.736821 6.024463 6.562385 7.697525 7.308802 19 C 6.041590 5.113556 5.510514 6.986166 6.984261 20 H 6.608483 5.541178 5.828464 7.555958 7.692738 21 H 7.712489 6.983848 7.525049 8.701352 8.207857 22 H 7.268707 6.931529 7.613952 8.152328 7.315582 23 H 5.507220 5.402887 6.049956 6.208566 5.607432 24 H 3.813450 3.340454 3.744886 4.469810 4.817970 25 H 4.159687 2.983454 2.781136 4.759979 5.916738 26 O 5.821167 4.512489 4.341742 6.552501 7.481458 27 H 5.818867 4.441950 4.104169 6.482146 7.626604 28 O 4.237040 2.865876 2.546356 4.884703 6.111314 29 H 4.243266 2.995549 2.768644 4.879191 6.023981 30 H 4.562785 3.402928 3.728846 5.514730 5.883101 11 12 13 14 15 11 H 0.000000 12 H 2.482056 0.000000 13 C 5.423375 3.524019 0.000000 14 C 4.980632 3.166514 1.502856 0.000000 15 C 4.518761 3.397319 2.519653 1.399702 0.000000 16 C 4.635812 3.853878 3.802140 2.424577 1.395532 17 C 5.188130 4.079015 4.303488 2.802172 2.419273 18 C 5.597538 3.891286 3.797228 2.422531 2.789394 19 C 5.499407 3.437489 2.514045 1.400014 2.418529 20 H 6.170465 3.873058 2.703774 2.149172 3.398303 21 H 6.314705 4.561398 4.666147 3.406611 3.877169 22 H 5.658738 4.844834 5.390942 3.889701 3.405239 23 H 4.724450 4.501812 4.671618 3.408085 2.153923 24 H 4.517753 3.791462 2.723113 2.156948 1.088688 25 H 5.687515 4.171249 1.103330 2.147404 2.644000 26 O 6.696121 4.558871 1.423204 2.386934 3.632970 27 H 7.003865 4.891759 1.919128 3.194022 4.381519 28 O 5.779435 4.011094 2.342486 3.697172 4.570881 29 H 5.708423 4.066368 3.202810 4.431675 5.258008 30 H 4.717998 2.414334 2.138205 2.706596 3.742991 16 17 18 19 20 16 C 0.000000 17 C 1.396875 0.000000 18 C 2.416542 1.397229 0.000000 19 C 2.793596 2.422085 1.395870 0.000000 20 H 3.879715 3.410972 2.163673 1.086439 0.000000 21 H 3.403046 2.157420 1.087795 2.153857 2.492097 22 H 2.158394 1.087541 2.158921 3.407537 4.311013 23 H 1.087632 2.158398 3.403862 3.881219 4.967280 24 H 2.157158 3.405910 3.878079 3.404539 4.294800 25 H 4.027928 4.810051 4.554420 3.394884 3.715754 26 O 4.766845 4.980645 4.158100 2.788515 2.465817 27 H 5.596947 5.876880 5.053454 3.662842 3.250349 28 O 5.856514 6.368756 5.775907 4.466661 4.308374 29 H 6.482976 6.963279 6.365535 5.111285 4.916883 30 H 4.720451 4.889463 4.152064 2.992709 2.836572 21 22 23 24 25 21 H 0.000000 22 H 2.486837 0.000000 23 H 4.303829 2.488293 0.000000 24 H 4.965846 4.304580 2.480965 0.000000 25 H 5.505167 5.878240 4.716388 2.416143 0.000000 26 O 4.803805 6.036915 5.721784 3.976355 2.085708 27 H 5.674606 6.943123 6.518458 4.575235 2.370765 28 O 6.514775 7.432707 6.639284 4.499688 2.574308 29 H 7.054860 7.996308 7.240142 5.181435 3.474271 30 H 4.767737 5.881696 5.629108 4.120172 3.035673 26 27 28 29 30 26 O 0.000000 27 H 0.976965 0.000000 28 O 2.672141 2.113121 0.000000 29 H 3.549011 2.957085 0.973706 0.000000 30 H 2.632334 2.697330 2.089658 2.341512 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540940 1.512933 0.516930 2 6 0 -1.447106 0.321375 0.374502 3 6 0 -1.226358 -0.832344 1.136595 4 6 0 -2.025510 -1.961061 0.952352 5 6 0 -3.048950 -1.947443 0.001205 6 6 0 -3.273565 -0.797923 -0.760452 7 6 0 -2.473195 0.331320 -0.579071 8 1 0 -2.647884 1.233040 -1.161119 9 1 0 -4.071344 -0.782232 -1.499642 10 1 0 -3.673285 -2.826388 -0.140712 11 1 0 -1.848031 -2.852536 1.549413 12 1 0 -0.422635 -0.846184 1.870976 13 6 0 0.579386 1.527167 -0.533576 14 6 0 1.465471 0.322250 -0.386596 15 6 0 1.201497 -0.844736 -1.112976 16 6 0 1.979633 -1.986732 -0.918403 17 6 0 3.026367 -1.971498 0.006461 18 6 0 3.296772 -0.805919 0.727956 19 6 0 2.516923 0.336047 0.537687 20 1 0 2.733516 1.253715 1.077431 21 1 0 4.118055 -0.786244 1.440982 22 1 0 3.636238 -2.859589 0.155116 23 1 0 1.769161 -2.888106 -1.489515 24 1 0 0.385349 -0.857831 -1.833375 25 1 0 0.094351 1.520760 -1.524554 26 8 0 1.357462 2.706625 -0.363326 27 1 0 0.701188 3.420115 -0.242085 28 8 0 -1.229348 2.757247 0.304650 29 1 0 -1.923829 2.827265 0.983544 30 1 0 -0.058319 1.512629 1.507267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319855 0.4722592 0.3280116 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1595208455 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000018 -0.000086 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -688.017392953 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. GetIJB would need an additional 55825623 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048696409D+00 E2= -0.2897038315D+00 alpha-beta T2 = 0.5389658529D+00 E2= -0.1565636359D+01 beta-beta T2 = 0.1048696409D+00 E2= -0.2897038315D+00 ANorm= 0.1322386152D+01 E2 = -0.2145044022D+01 EUMP2 = -0.69016243697511D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.71D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=9.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.59D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.29D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=7.14D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.01D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=6.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029654 -0.000005705 -0.000009637 2 6 0.000008142 -0.000002829 -0.000005797 3 6 0.000009626 -0.000002291 0.000005410 4 6 0.000004925 0.000006899 -0.000011863 5 6 -0.000010351 -0.000008752 0.000006541 6 6 -0.000000237 0.000000138 0.000005948 7 6 0.000000225 0.000004825 0.000000466 8 1 -0.000000786 -0.000005664 0.000004170 9 1 0.000000164 -0.000000298 -0.000001036 10 1 0.000001778 0.000003824 -0.000000619 11 1 -0.000000641 -0.000001776 0.000002666 12 1 -0.000001414 -0.000001157 -0.000000228 13 6 0.000013454 -0.000001043 -0.000005318 14 6 0.000000679 -0.000011733 0.000014891 15 6 0.000000560 -0.000006339 -0.000008548 16 6 -0.000001913 -0.000003716 0.000009378 17 6 0.000002500 0.000002802 -0.000005330 18 6 0.000010452 0.000001160 -0.000003202 19 6 -0.000007390 0.000009543 0.000003762 20 1 0.000001201 -0.000001845 -0.000004634 21 1 -0.000000852 0.000000287 -0.000000107 22 1 -0.000000418 -0.000001128 0.000001396 23 1 0.000002434 0.000000219 -0.000001508 24 1 -0.000001933 0.000002574 -0.000001405 25 1 -0.000001552 0.000003297 0.000002645 26 8 -0.000003584 0.000003779 0.000012255 27 1 -0.000003570 -0.000003597 -0.000008022 28 8 0.000019511 0.000018072 -0.000000943 29 1 -0.000007259 -0.000004393 -0.000002596 30 1 -0.000004096 0.000004846 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029654 RMS 0.000006751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015885 RMS 0.000003927 Search for a local minimum. Step number 32 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 22 26 27 28 29 30 31 32 DE= -8.37D-08 DEPred=-6.17D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.30D-03 DXMaxT set to 2.87D-01 ITU= 0 0 1 1 0 -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00378 0.00418 0.00596 0.00809 0.01321 Eigenvalues --- 0.01794 0.01957 0.02328 0.02604 0.02803 Eigenvalues --- 0.02813 0.02833 0.02837 0.02850 0.02853 Eigenvalues --- 0.02861 0.02862 0.02866 0.02867 0.02870 Eigenvalues --- 0.02874 0.02880 0.03172 0.05324 0.05932 Eigenvalues --- 0.06236 0.07867 0.08191 0.08452 0.15587 Eigenvalues --- 0.15728 0.15958 0.15993 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16024 0.16090 0.16538 Eigenvalues --- 0.18101 0.19125 0.20214 0.21925 0.21978 Eigenvalues --- 0.22061 0.22142 0.22646 0.23485 0.23840 Eigenvalues --- 0.24500 0.25360 0.27305 0.31596 0.31721 Eigenvalues --- 0.31927 0.32878 0.33215 0.33242 0.33247 Eigenvalues --- 0.33271 0.33301 0.33328 0.33354 0.33452 Eigenvalues --- 0.33640 0.33755 0.38340 0.46719 0.49375 Eigenvalues --- 0.50372 0.50485 0.50634 0.51318 0.53677 Eigenvalues --- 0.55051 0.56233 0.56461 0.56573 0.56730 Eigenvalues --- 0.56913 0.56944 0.58934 0.61699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.32983 -0.30137 -0.08195 0.05450 -0.00100 Iteration 1 RMS(Cart)= 0.00044965 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84166 0.00001 0.00000 0.00000 0.00000 2.84166 R2 2.90237 0.00000 0.00002 -0.00002 0.00001 2.90238 R3 2.71706 -0.00001 0.00000 -0.00002 -0.00002 2.71704 R4 2.08187 0.00000 0.00001 0.00000 0.00001 2.08187 R5 2.64601 0.00001 0.00000 0.00001 0.00001 2.64602 R6 2.64714 0.00001 0.00000 0.00001 0.00001 2.64715 R7 2.63655 0.00000 -0.00001 0.00000 -0.00002 2.63653 R8 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R9 2.64041 0.00001 0.00000 0.00001 0.00002 2.64043 R10 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R11 2.64019 0.00000 -0.00002 0.00000 -0.00002 2.64017 R12 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R13 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R14 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R15 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R16 2.83999 0.00001 -0.00001 0.00001 0.00000 2.83999 R17 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 R18 2.68947 0.00000 -0.00002 0.00001 -0.00002 2.68945 R19 2.64505 0.00000 -0.00001 0.00000 -0.00001 2.64504 R20 2.64564 0.00001 -0.00001 0.00001 0.00001 2.64565 R21 2.63717 0.00000 -0.00001 0.00001 0.00000 2.63717 R22 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R23 2.63971 0.00001 0.00000 0.00001 0.00001 2.63972 R24 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R25 2.64038 0.00000 -0.00001 0.00000 0.00000 2.64038 R26 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R27 2.63781 0.00001 0.00000 0.00001 0.00001 2.63782 R28 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R29 2.05307 0.00000 0.00001 0.00000 0.00001 2.05308 R30 1.84620 0.00000 -0.00001 0.00001 0.00000 1.84620 R31 1.84004 0.00000 -0.00001 0.00000 -0.00001 1.84003 A1 1.96289 -0.00001 -0.00003 -0.00003 -0.00006 1.96284 A2 1.96411 0.00001 0.00001 0.00003 0.00004 1.96415 A3 1.92721 0.00000 -0.00001 -0.00001 -0.00002 1.92719 A4 1.81341 0.00001 0.00002 0.00002 0.00004 1.81346 A5 1.87057 0.00000 -0.00001 0.00003 0.00001 1.87058 A6 1.92059 -0.00001 0.00003 -0.00004 -0.00001 1.92058 A7 2.10174 0.00000 0.00002 -0.00002 0.00000 2.10175 A8 2.09470 0.00001 -0.00002 0.00002 0.00000 2.09470 A9 2.08499 0.00000 0.00000 -0.00001 0.00000 2.08499 A10 2.09949 0.00000 -0.00001 0.00000 -0.00001 2.09948 A11 2.08743 0.00000 0.00000 0.00000 0.00000 2.08742 A12 2.09625 0.00000 0.00001 0.00000 0.00001 2.09626 A13 2.09619 0.00000 0.00001 0.00000 0.00001 2.09620 A14 2.09115 0.00000 0.00001 0.00001 0.00001 2.09116 A15 2.09584 0.00000 -0.00001 -0.00001 -0.00002 2.09582 A16 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A17 2.09614 0.00000 -0.00001 -0.00001 -0.00002 2.09611 A18 2.09622 0.00000 0.00001 0.00001 0.00002 2.09625 A19 2.09736 0.00000 -0.00001 0.00000 -0.00001 2.09735 A20 2.09471 0.00000 0.00000 0.00001 0.00001 2.09472 A21 2.09112 0.00000 0.00000 -0.00001 0.00000 2.09111 A22 2.09750 0.00000 0.00000 0.00001 0.00001 2.09751 A23 2.08053 0.00000 -0.00002 0.00002 0.00000 2.08053 A24 2.10501 -0.00001 0.00002 -0.00003 -0.00001 2.10500 A25 1.93452 0.00000 -0.00001 0.00000 0.00000 1.93451 A26 1.86879 0.00000 -0.00001 -0.00001 -0.00003 1.86877 A27 1.90144 0.00000 0.00002 0.00000 0.00002 1.90146 A28 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A29 1.90753 0.00000 -0.00001 0.00001 0.00000 1.90752 A30 1.93114 0.00000 0.00001 0.00000 0.00001 1.93115 A31 2.10192 0.00001 0.00002 0.00002 0.00004 2.10196 A32 2.09379 -0.00001 -0.00002 -0.00002 -0.00003 2.09375 A33 2.08572 0.00000 0.00000 0.00000 0.00000 2.08571 A34 2.09989 0.00000 0.00000 0.00001 0.00001 2.09990 A35 2.08841 0.00000 -0.00001 -0.00002 -0.00003 2.08838 A36 2.09488 0.00000 0.00001 0.00001 0.00002 2.09490 A37 2.09580 0.00000 0.00000 0.00000 -0.00001 2.09579 A38 2.09102 0.00000 0.00001 0.00001 0.00002 2.09104 A39 2.09637 0.00000 -0.00001 -0.00001 -0.00001 2.09636 A40 2.08979 0.00000 0.00000 0.00000 0.00001 2.08980 A41 2.09649 0.00000 0.00000 -0.00001 -0.00002 2.09647 A42 2.09683 0.00000 0.00000 0.00001 0.00001 2.09684 A43 2.09897 0.00000 -0.00001 0.00000 -0.00001 2.09896 A44 2.09402 0.00000 0.00001 0.00001 0.00001 2.09403 A45 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A46 2.09615 0.00000 0.00001 0.00000 0.00001 2.09615 A47 2.07834 0.00000 0.00001 0.00001 0.00002 2.07836 A48 2.10821 0.00000 -0.00002 -0.00001 -0.00003 2.10819 A49 1.82640 0.00002 0.00007 0.00000 0.00007 1.82647 A50 1.87631 0.00001 0.00003 0.00001 0.00005 1.87636 D1 1.66054 0.00000 -0.00016 -0.00017 -0.00032 1.66022 D2 -1.41707 0.00000 -0.00015 -0.00016 -0.00030 -1.41737 D3 -2.58167 0.00000 -0.00014 -0.00014 -0.00028 -2.58195 D4 0.62390 0.00000 -0.00013 -0.00013 -0.00026 0.62364 D5 -0.42802 0.00000 -0.00011 -0.00018 -0.00029 -0.42831 D6 2.77755 0.00000 -0.00010 -0.00016 -0.00027 2.77729 D7 -1.08050 0.00001 -0.00008 0.00007 -0.00001 -1.08051 D8 1.01408 0.00001 -0.00009 0.00006 -0.00003 1.01405 D9 3.10317 0.00000 -0.00008 0.00006 -0.00002 3.10315 D10 3.07379 0.00000 -0.00009 0.00003 -0.00005 3.07373 D11 -1.11482 0.00000 -0.00010 0.00003 -0.00007 -1.11489 D12 0.97427 -0.00001 -0.00008 0.00002 -0.00006 0.97421 D13 1.04067 0.00000 -0.00013 0.00006 -0.00007 1.04061 D14 3.13525 0.00000 -0.00014 0.00005 -0.00008 3.13516 D15 -1.05885 0.00000 -0.00012 0.00005 -0.00007 -1.05892 D16 1.07113 0.00000 -0.00069 0.00024 -0.00044 1.07068 D17 -3.08397 0.00000 -0.00070 0.00024 -0.00046 -3.08443 D18 -1.08621 0.00000 -0.00069 0.00026 -0.00043 -1.08664 D19 -3.08302 0.00000 -0.00007 -0.00004 -0.00011 -3.08313 D20 0.05232 0.00000 0.00001 0.00001 0.00001 0.05234 D21 -0.00505 0.00000 -0.00008 -0.00005 -0.00013 -0.00518 D22 3.13029 0.00000 0.00000 0.00000 -0.00001 3.13028 D23 3.08541 0.00000 0.00006 0.00004 0.00010 3.08551 D24 -0.07473 0.00000 0.00006 0.00004 0.00011 -0.07462 D25 0.00718 0.00000 0.00007 0.00005 0.00012 0.00730 D26 3.13023 0.00000 0.00007 0.00006 0.00013 3.13036 D27 0.00407 0.00000 0.00007 0.00003 0.00010 0.00418 D28 -3.14022 0.00000 0.00001 -0.00001 0.00000 -3.14022 D29 -3.13123 0.00000 -0.00001 -0.00002 -0.00002 -3.13126 D30 0.00766 0.00000 -0.00007 -0.00006 -0.00013 0.00753 D31 -0.00517 0.00000 -0.00005 -0.00001 -0.00006 -0.00523 D32 -3.13908 0.00000 0.00001 0.00003 0.00004 -3.13903 D33 3.13913 0.00000 0.00001 0.00003 0.00004 3.13917 D34 0.00522 0.00000 0.00007 0.00008 0.00015 0.00537 D35 0.00731 0.00000 0.00004 0.00001 0.00005 0.00737 D36 -3.13815 0.00000 -0.00004 0.00000 -0.00004 -3.13819 D37 3.14122 0.00000 -0.00002 -0.00003 -0.00005 3.14116 D38 -0.00424 0.00000 -0.00010 -0.00005 -0.00015 -0.00439 D39 -0.00836 0.00000 -0.00005 -0.00003 -0.00008 -0.00844 D40 -3.13114 0.00000 -0.00005 -0.00004 -0.00009 -3.13123 D41 3.13710 0.00000 0.00003 -0.00002 0.00001 3.13711 D42 0.01431 0.00000 0.00003 -0.00002 0.00001 0.01432 D43 1.60737 0.00000 0.00028 0.00029 0.00056 1.60794 D44 -1.47018 0.00000 0.00030 0.00029 0.00059 -1.46959 D45 -0.45621 0.00000 0.00030 0.00030 0.00060 -0.45561 D46 2.74943 0.00000 0.00032 0.00030 0.00062 2.75005 D47 -2.57992 0.00000 0.00029 0.00029 0.00058 -2.57933 D48 0.62572 0.00000 0.00031 0.00029 0.00061 0.62632 D49 -0.78057 0.00000 -0.00025 -0.00004 -0.00029 -0.78086 D50 -2.89665 0.00000 -0.00024 -0.00005 -0.00029 -2.89695 D51 1.26941 0.00000 -0.00024 -0.00006 -0.00030 1.26911 D52 -3.07780 0.00000 0.00003 0.00002 0.00005 -3.07776 D53 0.06522 0.00000 0.00003 -0.00003 0.00000 0.06523 D54 0.00004 0.00000 0.00001 0.00001 0.00002 0.00006 D55 -3.14012 0.00000 0.00001 -0.00003 -0.00002 -3.14014 D56 3.08156 0.00000 -0.00003 -0.00001 -0.00004 3.08151 D57 -0.09316 0.00000 -0.00005 -0.00002 -0.00007 -0.09323 D58 0.00341 0.00000 -0.00001 -0.00001 -0.00002 0.00339 D59 3.11188 0.00000 -0.00003 -0.00002 -0.00005 3.11183 D60 0.00238 0.00000 0.00001 -0.00001 0.00000 0.00238 D61 -3.13832 0.00000 0.00000 -0.00003 -0.00003 -3.13835 D62 -3.14065 0.00000 0.00001 0.00003 0.00004 -3.14061 D63 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D64 -0.00823 0.00000 -0.00002 0.00001 -0.00001 -0.00824 D65 -3.13641 0.00000 -0.00001 0.00003 0.00002 -3.13639 D66 3.13247 0.00000 -0.00001 0.00002 0.00002 3.13249 D67 0.00429 0.00000 0.00001 0.00004 0.00005 0.00434 D68 0.01170 0.00000 0.00001 0.00000 0.00001 0.01172 D69 -3.12953 0.00000 0.00001 0.00001 0.00001 -3.12952 D70 3.13988 0.00000 0.00000 -0.00002 -0.00002 3.13986 D71 -0.00135 0.00000 -0.00001 -0.00001 -0.00002 -0.00137 D72 -0.00932 0.00000 0.00000 0.00000 0.00001 -0.00931 D73 -3.11721 0.00000 0.00002 0.00002 0.00003 -3.11718 D74 3.13192 0.00000 0.00001 -0.00001 0.00000 3.13192 D75 0.02402 0.00000 0.00003 0.00001 0.00003 0.02405 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-1.306360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423505 -0.048390 -0.205069 2 6 0 -0.009146 -0.056021 1.240435 3 6 0 1.282805 0.337778 1.609739 4 6 0 1.687022 0.263540 2.943029 5 6 0 0.804623 -0.209745 3.917550 6 6 0 -0.485833 -0.602508 3.553676 7 6 0 -0.890914 -0.531218 2.219692 8 1 0 -1.896691 -0.825977 1.929994 9 1 0 -1.176781 -0.968505 4.309808 10 1 0 1.118961 -0.265328 4.957061 11 1 0 2.691842 0.572642 3.221420 12 1 0 1.973543 0.697489 0.848842 13 6 0 -0.254915 -1.422027 -0.871107 14 6 0 1.186677 -1.846682 -0.863274 15 6 0 1.691531 -2.622608 0.186586 16 6 0 3.047010 -2.951599 0.230749 17 6 0 3.909020 -2.504665 -0.773470 18 6 0 3.406724 -1.735871 -1.826511 19 6 0 2.051985 -1.402341 -1.870177 20 1 0 1.647935 -0.824155 -2.696495 21 1 0 4.072376 -1.395240 -2.616558 22 1 0 4.964548 -2.764731 -0.742267 23 1 0 3.429913 -3.557541 1.048772 24 1 0 1.020616 -2.970611 0.970175 25 1 0 -0.863042 -2.138898 -0.293510 26 8 0 -0.714569 -1.343120 -2.215717 27 1 0 -1.558018 -0.853253 -2.160153 28 8 0 -1.819554 0.249726 -0.376602 29 1 0 -1.975230 1.140784 -0.016218 30 1 0 0.188437 0.667587 -0.776561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503740 0.000000 3 C 2.520743 1.400214 0.000000 4 C 3.802913 2.424444 1.395194 0.000000 5 C 4.304686 2.802284 2.419594 1.397254 0.000000 6 C 3.799881 2.424245 2.791256 2.417484 1.397119 7 C 2.516160 1.400811 2.419143 2.792958 2.420932 8 H 2.708027 2.152011 3.400894 3.880243 3.409871 9 H 4.668848 3.408379 3.878957 3.404025 2.157670 10 H 5.392017 3.889696 3.405164 2.158406 1.087419 11 H 4.672462 3.408057 2.153616 1.087524 2.158315 12 H 2.722665 2.156891 1.088796 2.157783 3.406820 13 C 1.535873 2.526853 3.408239 4.599988 5.052078 14 C 2.501954 3.010325 3.301046 4.380791 5.067723 15 C 3.354604 3.254270 3.310032 3.990971 4.530851 16 C 4.545661 4.329426 3.979200 4.420763 5.112589 17 C 5.012698 5.040208 4.544907 5.139319 6.075328 18 C 4.488577 4.888376 4.540800 5.450094 6.488006 19 C 3.276251 3.966957 3.966040 5.106399 6.039536 20 H 3.331648 4.339973 4.475161 5.743591 6.695840 21 H 5.276574 5.773104 5.352256 6.272996 7.401229 22 H 6.057904 6.000487 5.358426 5.787401 6.748839 23 H 5.360512 4.911670 4.483109 4.607227 5.131255 24 H 3.464975 3.102948 3.379826 3.846555 4.044262 25 H 2.138045 2.724061 3.789583 4.769667 4.922984 26 O 2.409097 3.754895 4.631310 5.912838 6.419459 27 H 2.399433 3.820809 4.868358 6.149795 6.552454 28 O 1.437793 2.446604 3.684825 4.828687 5.053430 29 H 1.964090 2.622405 3.728719 4.789446 5.002603 30 H 1.101680 2.151957 2.645910 4.030429 4.814984 6 7 8 9 10 6 C 0.000000 7 C 1.395954 0.000000 8 H 2.162592 1.087380 0.000000 9 H 1.087703 2.154419 2.490401 0.000000 10 H 2.158365 3.406388 4.309480 2.486730 0.000000 11 H 3.404260 3.880478 4.967751 4.304180 2.487689 12 H 3.880032 3.405006 4.297505 4.967732 4.305205 13 C 4.505956 3.278883 3.301041 5.281798 6.098609 14 C 4.884129 3.943541 4.283847 5.754816 6.031713 15 C 4.489879 3.895697 4.375236 5.288121 5.351825 16 C 5.388975 5.032036 5.643215 6.197724 5.768141 17 C 6.454233 5.991067 6.620649 7.352882 6.755593 18 C 6.736685 6.024337 6.562427 7.697517 7.308433 19 C 6.041394 5.113369 5.510494 6.986083 6.983875 20 H 6.608081 5.540800 5.828274 7.555669 7.692140 21 H 7.712165 6.983559 7.524956 8.701166 8.207257 22 H 7.268905 6.931682 7.614220 8.152656 7.315592 23 H 5.508160 5.403631 6.050678 6.209596 5.608376 24 H 3.814679 3.341538 3.745849 4.471032 4.819075 25 H 4.159763 2.983555 2.781396 4.760125 5.916679 26 O 5.821231 4.512553 4.341862 6.552591 7.481457 27 H 5.818960 4.442047 4.104235 6.482208 7.626703 28 O 4.237004 2.865831 2.546266 4.884637 6.111310 29 H 4.242819 2.995100 2.768042 4.878639 6.023676 30 H 4.562755 3.402890 3.728797 5.514686 5.883079 11 12 13 14 15 11 H 0.000000 12 H 2.482069 0.000000 13 C 5.423178 3.523719 0.000000 14 C 4.980299 3.165961 1.502858 0.000000 15 C 4.518901 3.397229 2.519675 1.399695 0.000000 16 C 4.635788 3.853598 3.802156 2.424575 1.395532 17 C 5.187532 4.078205 4.303487 2.802170 2.419272 18 C 5.596596 3.890085 3.797222 2.422542 2.789400 19 C 5.498576 3.436350 2.514025 1.400018 2.418524 20 H 6.169482 3.871800 2.703763 2.149190 3.398308 21 H 6.313511 4.560001 4.666130 3.406620 3.877174 22 H 5.658097 4.844038 5.390941 3.889700 3.405232 23 H 4.724781 4.501807 4.671650 3.408088 2.153935 24 H 4.518378 3.791800 2.723125 2.156925 1.088688 25 H 5.687213 4.170884 1.103332 2.147410 2.643920 26 O 6.695987 4.558679 1.423195 2.386925 3.632832 27 H 7.003986 4.891909 1.919172 3.194080 4.381481 28 O 5.779510 4.011208 2.342517 3.697189 4.571127 29 H 5.708472 4.066651 3.202861 4.431717 5.258268 30 H 4.718040 2.414421 2.138220 2.706576 3.743305 16 17 18 19 20 16 C 0.000000 17 C 1.396878 0.000000 18 C 2.416549 1.397226 0.000000 19 C 2.793594 2.422079 1.395874 0.000000 20 H 3.879715 3.410960 2.163663 1.086442 0.000000 21 H 3.403056 2.157425 1.087795 2.153860 2.492076 22 H 2.158386 1.087541 2.158924 3.407537 4.311005 23 H 1.087631 2.158392 3.403861 3.881216 4.967280 24 H 2.157170 3.405918 3.878085 3.404525 4.294796 25 H 4.027882 4.810065 4.554495 3.394964 3.715897 26 O 4.766747 4.980647 4.158220 2.788679 2.466150 27 H 5.596941 5.876951 5.053612 3.663019 3.250637 28 O 5.856689 6.368731 5.775709 4.466420 4.307970 29 H 6.483169 6.963270 6.365354 5.111077 4.916522 30 H 4.720659 4.889369 4.151671 2.992225 2.835767 21 22 23 24 25 21 H 0.000000 22 H 2.486854 0.000000 23 H 4.303829 2.488267 0.000000 24 H 4.965852 4.304584 2.481003 0.000000 25 H 5.505264 5.878253 4.716326 2.415950 0.000000 26 O 4.803981 6.036920 5.721650 3.976116 2.085710 27 H 5.674803 6.943199 6.518422 4.575096 2.370702 28 O 6.514458 7.432678 6.639569 4.500104 2.574363 29 H 7.054554 7.996293 7.240444 5.181855 3.474214 30 H 4.767161 5.881600 5.629450 4.120690 3.035672 26 27 28 29 30 26 O 0.000000 27 H 0.976966 0.000000 28 O 2.672170 2.113296 0.000000 29 H 3.549203 2.957483 0.973702 0.000000 30 H 2.632400 2.697663 2.089642 2.341686 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541084 1.512892 0.516939 2 6 0 -1.447087 0.321211 0.374500 3 6 0 -1.225946 -0.832638 1.136292 4 6 0 -2.025046 -1.961390 0.952105 5 6 0 -3.048753 -1.947739 0.001234 6 6 0 -3.273731 -0.798121 -0.760150 7 6 0 -2.473419 0.331174 -0.578818 8 1 0 -2.648338 1.232946 -1.160716 9 1 0 -4.071684 -0.782406 -1.499150 10 1 0 -3.673058 -2.826721 -0.140586 11 1 0 -1.847277 -2.852972 1.548920 12 1 0 -0.422034 -0.846493 1.870465 13 6 0 0.579202 1.527224 -0.533614 14 6 0 1.465426 0.322406 -0.386629 15 6 0 1.201987 -0.844421 -1.113444 16 6 0 1.980220 -1.986343 -0.918823 17 6 0 3.026527 -1.971182 0.006530 18 6 0 3.296422 -0.805755 0.728457 19 6 0 2.516466 0.336133 0.538130 20 1 0 2.732702 1.253696 1.078202 21 1 0 4.117378 -0.786126 1.441859 22 1 0 3.636479 -2.859214 0.155203 23 1 0 1.770157 -2.887614 -1.490247 24 1 0 0.386145 -0.857444 -1.834190 25 1 0 0.094100 1.520718 -1.524560 26 8 0 1.357160 2.706762 -0.363455 27 1 0 0.700865 3.420279 -0.242478 28 8 0 -1.229626 2.757133 0.304748 29 1 0 -1.924362 2.826895 0.983402 30 1 0 -0.058435 1.512599 1.507266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319689 0.4722643 0.3280193 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1596389542 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000006 -0.000056 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -688.017394901 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. GetIJB would need an additional 55825623 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048695092D+00 E2= -0.2897034555D+00 alpha-beta T2 = 0.5389654406D+00 E2= -0.1565635171D+01 beta-beta T2 = 0.1048695092D+00 E2= -0.2897034555D+00 ANorm= 0.1322385896D+01 E2 = -0.2145042082D+01 EUMP2 = -0.69016243698317D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.71D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=9.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.60D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.29D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=7.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.01D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=6.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017993 -0.000001631 -0.000012642 2 6 0.000001920 -0.000005316 0.000002867 3 6 0.000002992 0.000003993 0.000001524 4 6 0.000005570 -0.000000302 -0.000003455 5 6 -0.000003059 -0.000000108 0.000005168 6 6 -0.000001931 -0.000004540 0.000002512 7 6 0.000003731 0.000004967 -0.000003022 8 1 -0.000001669 -0.000003139 0.000003938 9 1 -0.000000035 0.000000819 -0.000000140 10 1 0.000000793 0.000001013 -0.000000388 11 1 -0.000000466 0.000000057 0.000001479 12 1 -0.000000565 -0.000001724 0.000000242 13 6 0.000005202 0.000000480 0.000001663 14 6 -0.000002135 -0.000005820 0.000007610 15 6 -0.000003010 -0.000003306 -0.000004126 16 6 0.000001018 -0.000001227 0.000006709 17 6 0.000002952 -0.000001717 -0.000001290 18 6 0.000003172 0.000002479 -0.000004509 19 6 -0.000002745 0.000007230 0.000001181 20 1 -0.000000463 -0.000001431 -0.000002986 21 1 -0.000000214 -0.000000071 0.000000198 22 1 0.000000011 0.000000455 0.000000998 23 1 0.000000659 -0.000000740 -0.000001431 24 1 -0.000000546 0.000001373 -0.000000243 25 1 -0.000000494 0.000001562 0.000001149 26 8 -0.000003389 -0.000000308 0.000000619 27 1 0.000002564 -0.000000663 -0.000002879 28 8 0.000016188 0.000004546 0.000000060 29 1 -0.000002465 0.000000000 -0.000002471 30 1 -0.000005591 0.000003067 0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017993 RMS 0.000004023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012339 RMS 0.000002581 Search for a local minimum. Step number 33 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 25 22 26 27 28 29 30 31 32 33 DE= -8.06D-09 DEPred=-1.31D-08 R= 6.17D-01 Trust test= 6.17D-01 RLast= 1.93D-03 DXMaxT set to 2.87D-01 ITU= 0 0 0 1 1 0 -1 0 -1 -1 -1 1 1 0 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.00392 0.00595 0.00741 0.01387 Eigenvalues --- 0.01795 0.01948 0.02315 0.02570 0.02803 Eigenvalues --- 0.02814 0.02824 0.02839 0.02849 0.02852 Eigenvalues --- 0.02860 0.02861 0.02865 0.02866 0.02869 Eigenvalues --- 0.02876 0.02883 0.03198 0.05352 0.05936 Eigenvalues --- 0.06234 0.07872 0.08075 0.08442 0.15451 Eigenvalues --- 0.15754 0.15882 0.15980 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16040 0.16467 Eigenvalues --- 0.18170 0.18837 0.20279 0.21781 0.21962 Eigenvalues --- 0.22062 0.22141 0.22261 0.23307 0.23708 Eigenvalues --- 0.24450 0.25038 0.26660 0.31633 0.31777 Eigenvalues --- 0.31949 0.32905 0.33216 0.33239 0.33248 Eigenvalues --- 0.33271 0.33302 0.33330 0.33368 0.33435 Eigenvalues --- 0.33528 0.33857 0.38419 0.46998 0.49403 Eigenvalues --- 0.50367 0.50466 0.50632 0.51353 0.52904 Eigenvalues --- 0.54715 0.56231 0.56492 0.56618 0.56738 Eigenvalues --- 0.56895 0.56937 0.58926 0.61816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.85226 -1.06970 0.17865 0.07576 -0.03697 Iteration 1 RMS(Cart)= 0.00028777 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84166 0.00001 0.00000 0.00003 0.00003 2.84169 R2 2.90238 0.00000 -0.00001 0.00000 -0.00001 2.90237 R3 2.71704 -0.00001 -0.00003 -0.00001 -0.00004 2.71700 R4 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 R5 2.64602 0.00001 0.00001 0.00000 0.00001 2.64603 R6 2.64715 0.00000 0.00001 -0.00001 0.00000 2.64715 R7 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R8 2.05753 0.00000 0.00000 0.00000 0.00000 2.05752 R9 2.64043 0.00000 0.00001 0.00000 0.00001 2.64044 R10 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R11 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R12 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R13 2.63797 0.00000 0.00000 0.00001 0.00001 2.63798 R14 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R15 2.05485 0.00000 0.00000 0.00001 0.00000 2.05485 R16 2.83999 0.00000 0.00001 -0.00002 -0.00001 2.83998 R17 2.08499 0.00000 0.00000 0.00000 0.00000 2.08500 R18 2.68945 0.00000 0.00000 0.00000 0.00000 2.68945 R19 2.64504 0.00000 0.00000 -0.00001 -0.00001 2.64503 R20 2.64565 0.00000 0.00001 0.00000 0.00001 2.64566 R21 2.63717 0.00000 0.00000 0.00000 0.00000 2.63718 R22 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R23 2.63972 0.00000 0.00001 0.00000 0.00001 2.63973 R24 2.05533 0.00000 0.00000 0.00000 0.00000 2.05532 R25 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R26 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R27 2.63782 0.00000 0.00001 0.00000 0.00001 2.63783 R28 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R29 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 R30 1.84620 0.00000 0.00001 -0.00001 0.00000 1.84619 R31 1.84003 0.00000 0.00000 0.00000 -0.00001 1.84002 A1 1.96284 -0.00001 -0.00004 0.00000 -0.00004 1.96280 A2 1.96415 0.00001 0.00004 0.00000 0.00004 1.96419 A3 1.92719 0.00000 -0.00002 0.00000 -0.00002 1.92717 A4 1.81346 0.00000 0.00002 0.00001 0.00003 1.81349 A5 1.87058 0.00000 0.00003 0.00000 0.00002 1.87061 A6 1.92058 -0.00001 -0.00002 0.00000 -0.00003 1.92056 A7 2.10175 0.00000 -0.00001 0.00001 0.00000 2.10174 A8 2.09470 0.00001 0.00002 0.00000 0.00002 2.09472 A9 2.08499 0.00000 -0.00001 0.00000 -0.00001 2.08497 A10 2.09948 0.00000 0.00000 0.00001 0.00001 2.09949 A11 2.08742 0.00000 0.00000 0.00000 -0.00001 2.08742 A12 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A13 2.09620 0.00000 0.00000 0.00000 0.00000 2.09621 A14 2.09116 0.00000 0.00001 0.00000 0.00001 2.09117 A15 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A16 2.09080 0.00000 0.00000 0.00000 -0.00001 2.09080 A17 2.09611 0.00000 -0.00001 0.00000 -0.00001 2.09610 A18 2.09625 0.00000 0.00001 0.00000 0.00002 2.09626 A19 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A20 2.09472 0.00000 0.00001 0.00000 0.00001 2.09472 A21 2.09111 0.00000 -0.00001 0.00000 -0.00001 2.09111 A22 2.09751 0.00000 0.00001 0.00000 0.00001 2.09752 A23 2.08053 0.00000 0.00002 0.00000 0.00002 2.08055 A24 2.10500 -0.00001 -0.00003 0.00000 -0.00003 2.10497 A25 1.93451 0.00000 0.00001 -0.00002 -0.00002 1.93450 A26 1.86877 0.00000 -0.00002 0.00001 -0.00001 1.86876 A27 1.90146 0.00000 0.00001 0.00002 0.00003 1.90149 A28 1.92025 0.00000 0.00000 0.00001 0.00000 1.92025 A29 1.90752 0.00000 0.00000 -0.00002 -0.00001 1.90751 A30 1.93115 0.00000 0.00000 0.00000 0.00001 1.93116 A31 2.10196 0.00000 0.00002 0.00001 0.00003 2.10199 A32 2.09375 -0.00001 -0.00002 -0.00002 -0.00004 2.09372 A33 2.08571 0.00000 0.00000 0.00001 0.00001 2.08572 A34 2.09990 0.00000 0.00001 -0.00001 0.00000 2.09990 A35 2.08838 0.00000 -0.00002 0.00000 -0.00001 2.08837 A36 2.09490 0.00000 0.00001 0.00000 0.00001 2.09492 A37 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A38 2.09104 0.00000 0.00001 0.00000 0.00001 2.09105 A39 2.09636 0.00000 -0.00001 0.00000 -0.00001 2.09635 A40 2.08980 0.00000 0.00000 0.00000 0.00001 2.08981 A41 2.09647 0.00000 -0.00001 0.00000 -0.00001 2.09646 A42 2.09684 0.00000 0.00001 0.00000 0.00000 2.09684 A43 2.09896 0.00000 0.00000 -0.00001 -0.00001 2.09895 A44 2.09403 0.00000 0.00001 0.00000 0.00001 2.09404 A45 2.09019 0.00000 0.00000 0.00001 0.00000 2.09019 A46 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A47 2.07836 0.00000 0.00001 0.00000 0.00001 2.07838 A48 2.10819 0.00000 -0.00001 0.00000 -0.00001 2.10817 A49 1.82647 0.00000 0.00002 0.00001 0.00003 1.82650 A50 1.87636 0.00001 0.00002 0.00002 0.00004 1.87639 D1 1.66022 0.00000 -0.00009 -0.00003 -0.00013 1.66009 D2 -1.41737 0.00000 -0.00010 -0.00004 -0.00014 -1.41751 D3 -2.58195 0.00000 -0.00007 -0.00002 -0.00009 -2.58204 D4 0.62364 0.00000 -0.00008 -0.00002 -0.00010 0.62354 D5 -0.42831 0.00000 -0.00009 -0.00002 -0.00011 -0.42842 D6 2.77729 0.00000 -0.00010 -0.00003 -0.00012 2.77716 D7 -1.08051 0.00000 0.00003 0.00002 0.00005 -1.08046 D8 1.01405 0.00000 0.00002 0.00002 0.00004 1.01409 D9 3.10315 0.00000 0.00002 0.00004 0.00006 3.10321 D10 3.07373 0.00000 0.00000 0.00001 0.00001 3.07374 D11 -1.11489 0.00000 -0.00001 0.00001 0.00000 -1.11490 D12 0.97421 0.00000 -0.00001 0.00003 0.00002 0.97422 D13 1.04061 0.00000 0.00001 0.00001 0.00002 1.04062 D14 3.13516 0.00000 0.00000 0.00001 0.00001 3.13517 D15 -1.05892 0.00000 0.00000 0.00003 0.00002 -1.05890 D16 1.07068 0.00000 0.00010 0.00004 0.00014 1.07083 D17 -3.08443 0.00000 0.00009 0.00005 0.00014 -3.08430 D18 -1.08664 0.00000 0.00012 0.00005 0.00016 -1.08648 D19 -3.08313 0.00000 -0.00005 0.00001 -0.00004 -3.08317 D20 0.05234 0.00000 -0.00001 -0.00002 -0.00003 0.05231 D21 -0.00518 0.00000 -0.00004 0.00001 -0.00003 -0.00521 D22 3.13028 0.00000 0.00000 -0.00001 -0.00001 3.13027 D23 3.08551 0.00000 0.00005 -0.00001 0.00004 3.08555 D24 -0.07462 0.00000 0.00006 0.00000 0.00006 -0.07456 D25 0.00730 0.00000 0.00004 -0.00001 0.00003 0.00733 D26 3.13036 0.00000 0.00005 0.00000 0.00005 3.13041 D27 0.00418 0.00000 0.00002 -0.00001 0.00001 0.00418 D28 -3.14022 0.00000 -0.00001 -0.00001 -0.00001 -3.14023 D29 -3.13126 0.00000 -0.00002 0.00001 -0.00001 -3.13126 D30 0.00753 0.00000 -0.00005 0.00002 -0.00003 0.00751 D31 -0.00523 0.00000 0.00000 0.00002 0.00001 -0.00522 D32 -3.13903 0.00000 0.00003 0.00001 0.00004 -3.13899 D33 3.13917 0.00000 0.00003 0.00001 0.00003 3.13920 D34 0.00537 0.00000 0.00006 0.00000 0.00006 0.00543 D35 0.00737 0.00000 0.00000 -0.00001 -0.00001 0.00735 D36 -3.13819 0.00000 -0.00001 0.00000 -0.00001 -3.13820 D37 3.14116 0.00000 -0.00003 -0.00001 -0.00004 3.14113 D38 -0.00439 0.00000 -0.00004 0.00001 -0.00003 -0.00442 D39 -0.00844 0.00000 -0.00002 0.00001 -0.00001 -0.00844 D40 -3.13123 0.00000 -0.00004 0.00001 -0.00003 -3.13126 D41 3.13711 0.00000 -0.00001 0.00000 -0.00001 3.13710 D42 0.01432 0.00000 -0.00003 -0.00001 -0.00004 0.01428 D43 1.60794 0.00000 0.00027 0.00010 0.00037 1.60831 D44 -1.46959 0.00000 0.00027 0.00011 0.00038 -1.46921 D45 -0.45561 0.00000 0.00030 0.00009 0.00039 -0.45522 D46 2.75005 0.00000 0.00029 0.00011 0.00040 2.75045 D47 -2.57933 0.00000 0.00029 0.00010 0.00039 -2.57894 D48 0.62632 0.00000 0.00029 0.00012 0.00040 0.62673 D49 -0.78086 0.00000 -0.00010 0.00007 -0.00003 -0.78089 D50 -2.89695 0.00000 -0.00011 0.00009 -0.00002 -2.89697 D51 1.26911 0.00000 -0.00011 0.00009 -0.00002 1.26909 D52 -3.07776 0.00000 0.00001 0.00003 0.00004 -3.07772 D53 0.06523 0.00000 -0.00003 0.00001 -0.00002 0.06521 D54 0.00006 0.00000 0.00001 0.00001 0.00002 0.00009 D55 -3.14014 0.00000 -0.00003 0.00000 -0.00003 -3.14017 D56 3.08151 0.00000 0.00000 -0.00003 -0.00003 3.08148 D57 -0.09323 0.00000 -0.00001 -0.00005 -0.00006 -0.09329 D58 0.00339 0.00000 -0.00001 -0.00001 -0.00002 0.00337 D59 3.11183 0.00000 -0.00002 -0.00003 -0.00005 3.11178 D60 0.00238 0.00000 -0.00001 -0.00001 -0.00002 0.00236 D61 -3.13835 0.00000 -0.00003 0.00001 -0.00002 -3.13837 D62 -3.14061 0.00000 0.00003 0.00001 0.00004 -3.14057 D63 0.00185 0.00000 0.00001 0.00002 0.00004 0.00188 D64 -0.00824 0.00000 0.00001 0.00000 0.00001 -0.00823 D65 -3.13639 0.00000 0.00003 -0.00001 0.00001 -3.13637 D66 3.13249 0.00000 0.00002 -0.00002 0.00001 3.13249 D67 0.00434 0.00000 0.00004 -0.00003 0.00001 0.00435 D68 0.01172 0.00000 0.00000 0.00001 0.00000 0.01172 D69 -3.12952 0.00000 0.00000 0.00001 0.00001 -3.12951 D70 3.13986 0.00000 -0.00002 0.00002 -0.00001 3.13985 D71 -0.00137 0.00000 -0.00001 0.00002 0.00000 -0.00137 D72 -0.00931 0.00000 0.00000 0.00000 0.00001 -0.00931 D73 -3.11718 0.00000 0.00001 0.00003 0.00004 -3.11714 D74 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D75 0.02405 0.00000 0.00000 0.00002 0.00003 0.02408 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-3.254300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5359 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4378 -DE/DX = 0.0 ! ! R4 R(1,30) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.396 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5029 -DE/DX = 0.0 ! ! R17 R(13,25) 1.1033 -DE/DX = 0.0 ! ! R18 R(13,26) 1.4232 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3997 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3955 -DE/DX = 0.0 ! ! R22 R(15,24) 1.0887 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3969 -DE/DX = 0.0 ! ! R24 R(16,23) 1.0876 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3972 -DE/DX = 0.0 ! ! R26 R(17,22) 1.0875 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3959 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0878 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0864 -DE/DX = 0.0 ! ! R30 R(26,27) 0.977 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9737 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.4623 -DE/DX = 0.0 ! ! A2 A(2,1,28) 112.5374 -DE/DX = 0.0 ! ! A3 A(2,1,30) 110.4197 -DE/DX = 0.0 ! ! A4 A(13,1,28) 103.9034 -DE/DX = 0.0 ! ! A5 A(13,1,30) 107.1766 -DE/DX = 0.0 ! ! A6 A(28,1,30) 110.0412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4213 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0172 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.4609 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2916 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6006 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.1068 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1037 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0816 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7941 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0984 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.106 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1692 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0185 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8118 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.1784 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2055 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.6075 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.8394 -DE/DX = 0.0 ! ! A26 A(1,13,25) 107.0724 -DE/DX = 0.0 ! ! A27 A(1,13,26) 108.9456 -DE/DX = 0.0 ! ! A28 A(14,13,25) 110.0222 -DE/DX = 0.0 ! ! A29 A(14,13,26) 109.2929 -DE/DX = 0.0 ! ! A30 A(25,13,26) 110.6468 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.4333 -DE/DX = 0.0 ! ! A32 A(13,14,19) 119.9632 -DE/DX = 0.0 ! ! A33 A(15,14,19) 119.5026 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.3154 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.6556 -DE/DX = 0.0 ! ! A36 A(16,15,24) 120.029 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.08 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.8075 -DE/DX = 0.0 ! ! A39 A(17,16,23) 120.1124 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.7367 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.1189 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.1399 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.2616 -DE/DX = 0.0 ! ! A44 A(17,18,21) 119.9793 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.759 -DE/DX = 0.0 ! ! A46 A(14,19,18) 120.1007 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.0815 -DE/DX = 0.0 ! ! A48 A(18,19,20) 120.7902 -DE/DX = 0.0 ! ! A49 A(13,26,27) 104.6492 -DE/DX = 0.0 ! ! A50 A(1,28,29) 107.5073 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 95.1234 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -81.2095 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -147.9351 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 35.7321 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) -24.5404 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) 159.1267 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -61.9086 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) 58.1007 -DE/DX = 0.0 ! ! D9 D(2,1,13,26) 177.7973 -DE/DX = 0.0 ! ! D10 D(28,1,13,14) 176.1119 -DE/DX = 0.0 ! ! D11 D(28,1,13,25) -63.8787 -DE/DX = 0.0 ! ! D12 D(28,1,13,26) 55.8179 -DE/DX = 0.0 ! ! D13 D(30,1,13,14) 59.6223 -DE/DX = 0.0 ! ! D14 D(30,1,13,25) 179.6316 -DE/DX = 0.0 ! ! D15 D(30,1,13,26) -60.6717 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) 61.3456 -DE/DX = 0.0 ! ! D17 D(13,1,28,29) -176.7249 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) -62.2598 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -176.6501 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 2.9987 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.297 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.3519 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 176.7867 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -4.2753 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.4185 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.3566 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.2393 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.9213 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) -179.4078 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) 0.4317 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.2999 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.8533 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.8611 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.3077 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.422 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.8051 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.9754 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.2517 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.4834 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -179.4064 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.7432 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) 0.8203 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 92.1279 -DE/DX = 0.0 ! ! D44 D(1,13,14,19) -84.2014 -DE/DX = 0.0 ! ! D45 D(25,13,14,15) -26.1046 -DE/DX = 0.0 ! ! D46 D(25,13,14,19) 157.5661 -DE/DX = 0.0 ! ! D47 D(26,13,14,15) -147.785 -DE/DX = 0.0 ! ! D48 D(26,13,14,19) 35.8857 -DE/DX = 0.0 ! ! D49 D(1,13,26,27) -44.7399 -DE/DX = 0.0 ! ! D50 D(14,13,26,27) -165.9828 -DE/DX = 0.0 ! ! D51 D(25,13,26,27) 72.7147 -DE/DX = 0.0 ! ! D52 D(13,14,15,16) -176.3424 -DE/DX = 0.0 ! ! D53 D(13,14,15,24) 3.7372 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) 0.0037 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) -179.9166 -DE/DX = 0.0 ! ! D56 D(13,14,19,18) 176.5576 -DE/DX = 0.0 ! ! D57 D(13,14,19,20) -5.3417 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) 0.1941 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) 178.2947 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) 0.1363 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) -179.8141 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) -179.9436 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) 0.1059 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -0.4721 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) -179.7018 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) 179.4782 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.2485 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) 0.6712 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) -179.308 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 179.9007 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.0785 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) -0.5334 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) -178.6012 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) 179.4459 -DE/DX = 0.0 ! ! D75 D(21,18,19,20) 1.3781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423505 -0.048390 -0.205069 2 6 0 -0.009146 -0.056021 1.240435 3 6 0 1.282805 0.337778 1.609739 4 6 0 1.687022 0.263540 2.943029 5 6 0 0.804623 -0.209745 3.917550 6 6 0 -0.485833 -0.602508 3.553676 7 6 0 -0.890914 -0.531218 2.219692 8 1 0 -1.896691 -0.825977 1.929994 9 1 0 -1.176781 -0.968505 4.309808 10 1 0 1.118961 -0.265328 4.957061 11 1 0 2.691842 0.572642 3.221420 12 1 0 1.973543 0.697489 0.848842 13 6 0 -0.254915 -1.422027 -0.871107 14 6 0 1.186677 -1.846682 -0.863274 15 6 0 1.691531 -2.622608 0.186586 16 6 0 3.047010 -2.951599 0.230749 17 6 0 3.909020 -2.504665 -0.773470 18 6 0 3.406724 -1.735871 -1.826511 19 6 0 2.051985 -1.402341 -1.870177 20 1 0 1.647935 -0.824155 -2.696495 21 1 0 4.072376 -1.395240 -2.616558 22 1 0 4.964548 -2.764731 -0.742267 23 1 0 3.429913 -3.557541 1.048772 24 1 0 1.020616 -2.970611 0.970175 25 1 0 -0.863042 -2.138898 -0.293510 26 8 0 -0.714569 -1.343120 -2.215717 27 1 0 -1.558018 -0.853253 -2.160153 28 8 0 -1.819554 0.249726 -0.376602 29 1 0 -1.975230 1.140784 -0.016218 30 1 0 0.188437 0.667587 -0.776561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503740 0.000000 3 C 2.520743 1.400214 0.000000 4 C 3.802913 2.424444 1.395194 0.000000 5 C 4.304686 2.802284 2.419594 1.397254 0.000000 6 C 3.799881 2.424245 2.791256 2.417484 1.397119 7 C 2.516160 1.400811 2.419143 2.792958 2.420932 8 H 2.708027 2.152011 3.400894 3.880243 3.409871 9 H 4.668848 3.408379 3.878957 3.404025 2.157670 10 H 5.392017 3.889696 3.405164 2.158406 1.087419 11 H 4.672462 3.408057 2.153616 1.087524 2.158315 12 H 2.722665 2.156891 1.088796 2.157783 3.406820 13 C 1.535873 2.526853 3.408239 4.599988 5.052078 14 C 2.501954 3.010325 3.301046 4.380791 5.067723 15 C 3.354604 3.254270 3.310032 3.990971 4.530851 16 C 4.545661 4.329426 3.979200 4.420763 5.112589 17 C 5.012698 5.040208 4.544907 5.139319 6.075328 18 C 4.488577 4.888376 4.540800 5.450094 6.488006 19 C 3.276251 3.966957 3.966040 5.106399 6.039536 20 H 3.331648 4.339973 4.475161 5.743591 6.695840 21 H 5.276574 5.773104 5.352256 6.272996 7.401229 22 H 6.057904 6.000487 5.358426 5.787401 6.748839 23 H 5.360512 4.911670 4.483109 4.607227 5.131255 24 H 3.464975 3.102948 3.379826 3.846555 4.044262 25 H 2.138045 2.724061 3.789583 4.769667 4.922984 26 O 2.409097 3.754895 4.631310 5.912838 6.419459 27 H 2.399433 3.820809 4.868358 6.149795 6.552454 28 O 1.437793 2.446604 3.684825 4.828687 5.053430 29 H 1.964090 2.622405 3.728719 4.789446 5.002603 30 H 1.101680 2.151957 2.645910 4.030429 4.814984 6 7 8 9 10 6 C 0.000000 7 C 1.395954 0.000000 8 H 2.162592 1.087380 0.000000 9 H 1.087703 2.154419 2.490401 0.000000 10 H 2.158365 3.406388 4.309480 2.486730 0.000000 11 H 3.404260 3.880478 4.967751 4.304180 2.487689 12 H 3.880032 3.405006 4.297505 4.967732 4.305205 13 C 4.505956 3.278883 3.301041 5.281798 6.098609 14 C 4.884129 3.943541 4.283847 5.754816 6.031713 15 C 4.489879 3.895697 4.375236 5.288121 5.351825 16 C 5.388975 5.032036 5.643215 6.197724 5.768141 17 C 6.454233 5.991067 6.620649 7.352882 6.755593 18 C 6.736685 6.024337 6.562427 7.697517 7.308433 19 C 6.041394 5.113369 5.510494 6.986083 6.983875 20 H 6.608081 5.540800 5.828274 7.555669 7.692140 21 H 7.712165 6.983559 7.524956 8.701166 8.207257 22 H 7.268905 6.931682 7.614220 8.152656 7.315592 23 H 5.508160 5.403631 6.050678 6.209596 5.608376 24 H 3.814679 3.341538 3.745849 4.471032 4.819075 25 H 4.159763 2.983555 2.781396 4.760125 5.916679 26 O 5.821231 4.512553 4.341862 6.552591 7.481457 27 H 5.818960 4.442047 4.104235 6.482208 7.626703 28 O 4.237004 2.865831 2.546266 4.884637 6.111310 29 H 4.242819 2.995100 2.768042 4.878639 6.023676 30 H 4.562755 3.402890 3.728797 5.514686 5.883079 11 12 13 14 15 11 H 0.000000 12 H 2.482069 0.000000 13 C 5.423178 3.523719 0.000000 14 C 4.980299 3.165961 1.502858 0.000000 15 C 4.518901 3.397229 2.519675 1.399695 0.000000 16 C 4.635788 3.853598 3.802156 2.424575 1.395532 17 C 5.187532 4.078205 4.303487 2.802170 2.419272 18 C 5.596596 3.890085 3.797222 2.422542 2.789400 19 C 5.498576 3.436350 2.514025 1.400018 2.418524 20 H 6.169482 3.871800 2.703763 2.149190 3.398308 21 H 6.313511 4.560001 4.666130 3.406620 3.877174 22 H 5.658097 4.844038 5.390941 3.889700 3.405232 23 H 4.724781 4.501807 4.671650 3.408088 2.153935 24 H 4.518378 3.791800 2.723125 2.156925 1.088688 25 H 5.687213 4.170884 1.103332 2.147410 2.643920 26 O 6.695987 4.558679 1.423195 2.386925 3.632832 27 H 7.003986 4.891909 1.919172 3.194080 4.381481 28 O 5.779510 4.011208 2.342517 3.697189 4.571127 29 H 5.708472 4.066651 3.202861 4.431717 5.258268 30 H 4.718040 2.414421 2.138220 2.706576 3.743305 16 17 18 19 20 16 C 0.000000 17 C 1.396878 0.000000 18 C 2.416549 1.397226 0.000000 19 C 2.793594 2.422079 1.395874 0.000000 20 H 3.879715 3.410960 2.163663 1.086442 0.000000 21 H 3.403056 2.157425 1.087795 2.153860 2.492076 22 H 2.158386 1.087541 2.158924 3.407537 4.311005 23 H 1.087631 2.158392 3.403861 3.881216 4.967280 24 H 2.157170 3.405918 3.878085 3.404525 4.294796 25 H 4.027882 4.810065 4.554495 3.394964 3.715897 26 O 4.766747 4.980647 4.158220 2.788679 2.466150 27 H 5.596941 5.876951 5.053612 3.663019 3.250637 28 O 5.856689 6.368731 5.775709 4.466420 4.307970 29 H 6.483169 6.963270 6.365354 5.111077 4.916522 30 H 4.720659 4.889369 4.151671 2.992225 2.835767 21 22 23 24 25 21 H 0.000000 22 H 2.486854 0.000000 23 H 4.303829 2.488267 0.000000 24 H 4.965852 4.304584 2.481003 0.000000 25 H 5.505264 5.878253 4.716326 2.415950 0.000000 26 O 4.803981 6.036920 5.721650 3.976116 2.085710 27 H 5.674803 6.943199 6.518422 4.575096 2.370702 28 O 6.514458 7.432678 6.639569 4.500104 2.574363 29 H 7.054554 7.996293 7.240444 5.181855 3.474214 30 H 4.767161 5.881600 5.629450 4.120690 3.035672 26 27 28 29 30 26 O 0.000000 27 H 0.976966 0.000000 28 O 2.672170 2.113296 0.000000 29 H 3.549203 2.957483 0.973702 0.000000 30 H 2.632400 2.697663 2.089642 2.341686 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541084 1.512892 0.516939 2 6 0 -1.447087 0.321211 0.374500 3 6 0 -1.225946 -0.832638 1.136292 4 6 0 -2.025046 -1.961390 0.952105 5 6 0 -3.048753 -1.947739 0.001234 6 6 0 -3.273731 -0.798121 -0.760150 7 6 0 -2.473419 0.331174 -0.578818 8 1 0 -2.648338 1.232946 -1.160716 9 1 0 -4.071684 -0.782406 -1.499150 10 1 0 -3.673058 -2.826721 -0.140586 11 1 0 -1.847277 -2.852972 1.548920 12 1 0 -0.422034 -0.846493 1.870465 13 6 0 0.579202 1.527224 -0.533614 14 6 0 1.465426 0.322406 -0.386629 15 6 0 1.201987 -0.844421 -1.113444 16 6 0 1.980220 -1.986343 -0.918823 17 6 0 3.026527 -1.971182 0.006530 18 6 0 3.296422 -0.805755 0.728457 19 6 0 2.516466 0.336133 0.538130 20 1 0 2.732702 1.253696 1.078202 21 1 0 4.117378 -0.786126 1.441859 22 1 0 3.636479 -2.859214 0.155203 23 1 0 1.770157 -2.887614 -1.490247 24 1 0 0.386145 -0.857444 -1.834190 25 1 0 0.094100 1.520718 -1.524560 26 8 0 1.357160 2.706762 -0.363455 27 1 0 0.700865 3.420279 -0.242478 28 8 0 -1.229626 2.757133 0.304748 29 1 0 -1.924362 2.826895 0.983402 30 1 0 -0.058435 1.512599 1.507266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319689 0.4722643 0.3280193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58171 -20.55375 -11.29280 -11.28325 -11.24232 Alpha occ. eigenvalues -- -11.24066 -11.23993 -11.23926 -11.23847 -11.23798 Alpha occ. eigenvalues -- -11.23194 -11.23069 -11.22988 -11.22910 -11.22852 Alpha occ. eigenvalues -- -11.22573 -1.38172 -1.34220 -1.15550 -1.14199 Alpha occ. eigenvalues -- -1.06096 -1.01960 -1.01419 -1.00374 -0.95529 Alpha occ. eigenvalues -- -0.86574 -0.82927 -0.81923 -0.80823 -0.77350 Alpha occ. eigenvalues -- -0.72572 -0.70286 -0.68054 -0.66476 -0.65703 Alpha occ. eigenvalues -- -0.62535 -0.62133 -0.61665 -0.60009 -0.58967 Alpha occ. eigenvalues -- -0.58542 -0.57442 -0.56694 -0.54152 -0.52712 Alpha occ. eigenvalues -- -0.50874 -0.49873 -0.49045 -0.48838 -0.48239 Alpha occ. eigenvalues -- -0.46891 -0.45959 -0.43569 -0.33910 -0.33154 Alpha occ. eigenvalues -- -0.32240 -0.31640 Alpha virt. eigenvalues -- 0.13111 0.13616 0.14550 0.15052 0.22178 Alpha virt. eigenvalues -- 0.23884 0.24542 0.26205 0.28407 0.29248 Alpha virt. eigenvalues -- 0.30065 0.30970 0.31260 0.32137 0.33336 Alpha virt. eigenvalues -- 0.33823 0.34486 0.35199 0.35487 0.36227 Alpha virt. eigenvalues -- 0.41417 0.42748 0.43704 0.45726 0.46493 Alpha virt. eigenvalues -- 0.47558 0.48492 0.50451 0.50850 0.52646 Alpha virt. eigenvalues -- 0.52893 0.54831 0.56224 0.66514 0.68317 Alpha virt. eigenvalues -- 0.68862 0.72227 0.74946 0.75834 0.76212 Alpha virt. eigenvalues -- 0.76936 0.77422 0.78399 0.79459 0.80375 Alpha virt. eigenvalues -- 0.81312 0.81914 0.82211 0.83081 0.83517 Alpha virt. eigenvalues -- 0.83671 0.84546 0.84733 0.85426 0.86311 Alpha virt. eigenvalues -- 0.87322 0.89045 0.90882 0.91985 0.92517 Alpha virt. eigenvalues -- 0.94644 0.97280 0.99321 0.99689 1.02396 Alpha virt. eigenvalues -- 1.04413 1.05887 1.08307 1.09717 1.10633 Alpha virt. eigenvalues -- 1.10795 1.11227 1.11454 1.11683 1.12411 Alpha virt. eigenvalues -- 1.13024 1.13958 1.15350 1.16669 1.17800 Alpha virt. eigenvalues -- 1.18510 1.18654 1.19283 1.19947 1.20832 Alpha virt. eigenvalues -- 1.22248 1.23350 1.24777 1.26503 1.26961 Alpha virt. eigenvalues -- 1.31741 1.33243 1.34675 1.36098 1.37099 Alpha virt. eigenvalues -- 1.38464 1.41283 1.42656 1.43339 1.45470 Alpha virt. eigenvalues -- 1.46190 1.48615 1.49586 1.50773 1.54450 Alpha virt. eigenvalues -- 1.59259 1.60564 1.64087 1.67006 1.67368 Alpha virt. eigenvalues -- 1.69517 1.70859 1.72394 1.72726 1.74335 Alpha virt. eigenvalues -- 1.75623 1.76991 1.77419 1.78044 1.79095 Alpha virt. eigenvalues -- 1.80160 1.81710 1.82321 1.94288 1.95365 Alpha virt. eigenvalues -- 1.97159 2.02243 2.06549 2.08288 2.11070 Alpha virt. eigenvalues -- 2.12148 2.14571 2.15217 2.15786 2.18018 Alpha virt. eigenvalues -- 2.18492 2.20756 2.23185 2.23774 2.26699 Alpha virt. eigenvalues -- 2.28631 2.30972 2.31108 2.32786 2.35216 Alpha virt. eigenvalues -- 2.36873 2.39429 2.40382 2.44602 2.44833 Alpha virt. eigenvalues -- 2.45914 2.47174 2.47539 2.48142 2.49106 Alpha virt. eigenvalues -- 2.49733 2.50406 2.53442 2.56335 2.60792 Alpha virt. eigenvalues -- 2.61490 2.62844 2.63768 2.64427 2.65050 Alpha virt. eigenvalues -- 2.68715 2.73161 2.77727 2.81692 2.84526 Alpha virt. eigenvalues -- 2.85510 2.89523 2.91684 2.92462 2.93243 Alpha virt. eigenvalues -- 2.95488 2.99326 3.00692 3.02042 3.06798 Alpha virt. eigenvalues -- 3.08177 3.09236 3.09882 3.10811 3.12560 Alpha virt. eigenvalues -- 3.17214 3.19373 3.20925 3.29314 3.33331 Alpha virt. eigenvalues -- 3.36509 3.45072 3.46229 3.78669 3.79884 Alpha virt. eigenvalues -- 4.23587 4.32586 4.51029 4.51902 4.52960 Alpha virt. eigenvalues -- 4.56733 4.58397 4.64526 4.71857 4.75820 Alpha virt. eigenvalues -- 4.80877 4.85812 4.87899 5.06357 5.14669 Alpha virt. eigenvalues -- 5.16098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878322 0.318111 -0.039409 0.002678 0.000072 0.001849 2 C 0.318111 4.985506 0.542892 -0.039010 -0.030542 -0.042520 3 C -0.039409 0.542892 4.917951 0.541584 -0.045445 -0.034345 4 C 0.002678 -0.039010 0.541584 4.897049 0.548850 -0.042691 5 C 0.000072 -0.030542 -0.045445 0.548850 4.898336 0.548545 6 C 0.001849 -0.042520 -0.034345 -0.042691 0.548545 4.908467 7 C -0.044122 0.540749 -0.038977 -0.034459 -0.044863 0.533759 8 H -0.004293 -0.030553 0.002875 0.000055 0.002244 -0.027870 9 H -0.000088 0.002108 0.000229 0.002398 -0.029892 0.382213 10 H 0.000004 0.000201 0.002470 -0.029869 0.382182 -0.030221 11 H -0.000083 0.001973 -0.028445 0.381426 -0.030070 0.002441 12 H -0.001898 -0.034494 0.378604 -0.026533 0.002382 0.000091 13 C 0.371591 -0.063510 -0.002322 -0.000111 0.000016 -0.000036 14 C -0.063695 -0.007347 -0.000221 0.000117 0.000039 0.000019 15 C -0.003833 -0.001395 -0.001552 0.000204 -0.000075 -0.000142 16 C -0.000168 0.000120 0.000343 0.000005 -0.000026 0.000003 17 C 0.000023 0.000039 -0.000100 -0.000025 0.000000 0.000000 18 C -0.000033 0.000014 -0.000118 0.000004 0.000000 0.000000 19 C -0.005708 -0.000181 -0.000305 0.000007 0.000002 -0.000001 20 H 0.000081 0.000069 -0.000014 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H 0.000002 -0.000007 0.000006 0.000021 0.000002 -0.000001 24 H -0.000106 0.000246 -0.001019 -0.000238 0.000075 0.000615 25 H -0.052698 -0.000967 0.000674 -0.000007 -0.000001 -0.000005 26 O -0.044907 0.004471 -0.000005 0.000000 0.000000 0.000000 27 H -0.009467 0.000617 -0.000019 0.000000 0.000000 0.000000 28 O 0.181918 -0.043671 0.002019 -0.000046 0.000000 0.000356 29 H -0.020489 0.000262 0.000148 -0.000015 -0.000010 -0.000094 30 H 0.408509 -0.060872 0.000503 0.000195 -0.000006 0.000000 7 8 9 10 11 12 1 C -0.044122 -0.004293 -0.000088 0.000004 -0.000083 -0.001898 2 C 0.540749 -0.030553 0.002108 0.000201 0.001973 -0.034494 3 C -0.038977 0.002875 0.000229 0.002470 -0.028445 0.378604 4 C -0.034459 0.000055 0.002398 -0.029869 0.381426 -0.026533 5 C -0.044863 0.002244 -0.029892 0.382182 -0.030070 0.002382 6 C 0.533759 -0.027870 0.382213 -0.030221 0.002441 0.000091 7 C 4.950566 0.378023 -0.030103 0.002363 0.000197 0.002761 8 H 0.378023 0.447736 -0.001205 -0.000093 0.000009 -0.000097 9 H -0.030103 -0.001205 0.472294 -0.001434 -0.000102 0.000009 10 H 0.002363 -0.000093 -0.001434 0.472393 -0.001420 -0.000098 11 H 0.000197 0.000009 -0.000102 -0.001420 0.470298 -0.001401 12 H 0.002761 -0.000097 0.000009 -0.000098 -0.001401 0.460475 13 C -0.005296 -0.000155 -0.000001 0.000000 0.000002 -0.000121 14 C -0.000545 0.000048 0.000000 0.000000 -0.000008 0.000485 15 C -0.000512 -0.000003 0.000000 -0.000001 0.000002 -0.000847 16 C 0.000008 0.000000 0.000000 0.000000 0.000019 -0.000249 17 C 0.000002 0.000000 0.000000 0.000000 0.000002 0.000064 18 C -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000532 19 C 0.000018 0.000001 0.000000 0.000000 -0.000003 0.001665 20 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000015 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.001853 0.000020 0.000001 0.000000 0.000001 -0.000009 25 H 0.003745 0.001069 0.000000 0.000000 0.000000 0.000025 26 O -0.000007 -0.000013 0.000000 0.000000 0.000000 0.000002 27 H 0.000012 0.000002 0.000000 0.000000 0.000000 0.000000 28 O -0.003648 0.007477 0.000000 0.000000 0.000000 0.000018 29 H 0.000981 -0.000429 0.000001 0.000000 0.000000 -0.000008 30 H 0.004642 0.000192 0.000001 0.000000 -0.000005 0.002799 13 14 15 16 17 18 1 C 0.371591 -0.063695 -0.003833 -0.000168 0.000023 -0.000033 2 C -0.063510 -0.007347 -0.001395 0.000120 0.000039 0.000014 3 C -0.002322 -0.000221 -0.001552 0.000343 -0.000100 -0.000118 4 C -0.000111 0.000117 0.000204 0.000005 -0.000025 0.000004 5 C 0.000016 0.000039 -0.000075 -0.000026 0.000000 0.000000 6 C -0.000036 0.000019 -0.000142 0.000003 0.000000 0.000000 7 C -0.005296 -0.000545 -0.000512 0.000008 0.000002 -0.000001 8 H -0.000155 0.000048 -0.000003 0.000000 0.000000 0.000000 9 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 11 H 0.000002 -0.000008 0.000002 0.000019 0.000002 -0.000001 12 H -0.000121 0.000485 -0.000847 -0.000249 0.000064 0.000532 13 C 4.770153 0.341991 -0.040182 0.002959 0.000125 0.002263 14 C 0.341991 4.914476 0.551968 -0.040506 -0.028887 -0.042682 15 C -0.040182 0.551968 4.917755 0.542511 -0.046411 -0.034834 16 C 0.002959 -0.040506 0.542511 4.898087 0.551169 -0.043142 17 C 0.000125 -0.028887 -0.046411 0.551169 4.898692 0.548680 18 C 0.002263 -0.042682 -0.034834 -0.043142 0.548680 4.914092 19 C -0.038025 0.551535 -0.038415 -0.034590 -0.045550 0.533092 20 H -0.003605 -0.027351 0.002821 0.000071 0.002153 -0.029906 21 H -0.000098 0.001985 0.000260 0.002416 -0.030609 0.382052 22 H 0.000005 0.000222 0.002478 -0.030300 0.382203 -0.030448 23 H -0.000098 0.001956 -0.028883 0.381307 -0.030394 0.002418 24 H -0.001964 -0.033982 0.378675 -0.027546 0.002394 0.000097 25 H 0.410698 -0.060252 0.001267 0.000206 -0.000004 -0.000007 26 O 0.210793 -0.050805 0.000796 -0.000041 0.000001 0.000316 27 H -0.029641 0.006314 -0.000096 0.000002 0.000000 0.000003 28 O -0.056344 0.002852 -0.000008 0.000000 0.000000 0.000000 29 H 0.006463 -0.000200 -0.000002 0.000000 0.000000 0.000000 30 H -0.043001 -0.002244 0.000868 -0.000015 -0.000003 -0.000007 19 20 21 22 23 24 1 C -0.005708 0.000081 -0.000001 0.000000 0.000002 -0.000106 2 C -0.000181 0.000069 0.000000 0.000000 -0.000007 0.000246 3 C -0.000305 -0.000014 0.000000 -0.000001 0.000006 -0.001019 4 C 0.000007 0.000000 0.000000 0.000000 0.000021 -0.000238 5 C 0.000002 0.000000 0.000000 0.000000 0.000002 0.000075 6 C -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000615 7 C 0.000018 0.000002 0.000000 0.000000 -0.000003 0.001853 8 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000020 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 12 H 0.001665 0.000015 0.000000 0.000000 0.000001 -0.000009 13 C -0.038025 -0.003605 -0.000098 0.000005 -0.000098 -0.001964 14 C 0.551535 -0.027351 0.001985 0.000222 0.001956 -0.033982 15 C -0.038415 0.002821 0.000260 0.002478 -0.028883 0.378675 16 C -0.034590 0.000071 0.002416 -0.030300 0.381307 -0.027546 17 C -0.045550 0.002153 -0.030609 0.382203 -0.030394 0.002394 18 C 0.533092 -0.029906 0.382052 -0.030448 0.002418 0.000097 19 C 4.926637 0.377493 -0.029776 0.002284 0.000239 0.002755 20 H 0.377493 0.441346 -0.001172 -0.000093 0.000009 -0.000102 21 H -0.029776 -0.001172 0.477558 -0.001464 -0.000105 0.000010 22 H 0.002284 -0.000093 -0.001464 0.478217 -0.001451 -0.000101 23 H 0.000239 0.000009 -0.000105 -0.001451 0.476870 -0.001419 24 H 0.002755 -0.000102 0.000010 -0.000101 -0.001419 0.467482 25 H 0.003970 0.000185 0.000002 0.000000 -0.000006 0.002656 26 O -0.001585 0.006814 -0.000003 0.000000 0.000000 0.000023 27 H -0.000144 -0.000184 0.000000 0.000000 0.000000 -0.000002 28 O -0.000010 -0.000025 0.000000 0.000000 0.000000 -0.000008 29 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.003055 0.000949 0.000001 0.000000 0.000000 0.000025 25 26 27 28 29 30 1 C -0.052698 -0.044907 -0.009467 0.181918 -0.020489 0.408509 2 C -0.000967 0.004471 0.000617 -0.043671 0.000262 -0.060872 3 C 0.000674 -0.000005 -0.000019 0.002019 0.000148 0.000503 4 C -0.000007 0.000000 0.000000 -0.000046 -0.000015 0.000195 5 C -0.000001 0.000000 0.000000 0.000000 -0.000010 -0.000006 6 C -0.000005 0.000000 0.000000 0.000356 -0.000094 0.000000 7 C 0.003745 -0.000007 0.000012 -0.003648 0.000981 0.004642 8 H 0.001069 -0.000013 0.000002 0.007477 -0.000429 0.000192 9 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 12 H 0.000025 0.000002 0.000000 0.000018 -0.000008 0.002799 13 C 0.410698 0.210793 -0.029641 -0.056344 0.006463 -0.043001 14 C -0.060252 -0.050805 0.006314 0.002852 -0.000200 -0.002244 15 C 0.001267 0.000796 -0.000096 -0.000008 -0.000002 0.000868 16 C 0.000206 -0.000041 0.000002 0.000000 0.000000 -0.000015 17 C -0.000004 0.000001 0.000000 0.000000 0.000000 -0.000003 18 C -0.000007 0.000316 0.000003 0.000000 0.000000 -0.000007 19 C 0.003970 -0.001585 -0.000144 -0.000010 -0.000002 0.003055 20 H 0.000185 0.006814 -0.000184 -0.000025 0.000000 0.000949 21 H 0.000002 -0.000003 0.000000 0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.002656 0.000023 -0.000002 -0.000008 0.000000 0.000025 25 H 0.542754 -0.032261 -0.000798 0.000107 -0.000317 0.004843 26 O -0.032261 8.425606 0.257758 -0.005456 -0.000020 0.001834 27 H -0.000798 0.257758 0.292183 0.016558 -0.000525 0.000065 28 O 0.000107 -0.005456 0.016558 8.461688 0.254834 -0.032240 29 H -0.000317 -0.000020 -0.000525 0.254834 0.314440 -0.003906 30 H 0.004843 0.001834 0.000065 -0.032240 -0.003906 0.534751 Mulliken charges: 1 1 C 0.127839 2 C -0.042309 3 C -0.198003 4 C -0.201589 5 C -0.201815 6 C -0.200433 7 C -0.217144 8 H 0.224959 9 H 0.203572 10 H 0.203524 11 H 0.205166 12 H 0.215825 13 C 0.167452 14 C -0.015282 15 C -0.202415 16 C -0.202643 17 C -0.203563 18 C -0.202384 19 C -0.208457 20 H 0.230444 21 H 0.198946 22 H 0.198451 23 H 0.199537 24 H 0.209570 25 H 0.175124 26 O -0.773311 27 H 0.467361 28 O -0.786371 29 H 0.448888 30 H 0.179064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306902 2 C -0.042309 3 C 0.017822 4 C 0.003577 5 C 0.001709 6 C 0.003139 7 C 0.007815 13 C 0.342576 14 C -0.015282 15 C 0.007155 16 C -0.003106 17 C -0.005113 18 C -0.003438 19 C 0.021987 26 O -0.305950 28 O -0.337483 Electronic spatial extent (au): = 3455.9072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4433 Y= -1.3754 Z= 1.4293 Tot= 3.1472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.4635 YY= -89.6118 ZZ= -90.7112 XY= -5.5757 XZ= 5.3369 YZ= 3.8826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5347 YY= 1.3170 ZZ= 0.2177 XY= -5.5757 XZ= 5.3369 YZ= 3.8826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4596 YYY= 10.1976 ZZZ= 2.7462 XYY= -16.9695 XXY= -10.4062 XXZ= 7.7669 XZZ= -5.4483 YZZ= 12.7588 YYZ= 11.3388 XYZ= -2.1301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2634.1706 YYYY= -1441.5455 ZZZZ= -415.2451 XXXY= -36.7805 XXXZ= 124.2372 YYYX= -32.2063 YYYZ= 27.8203 ZZZX= 13.2582 ZZZY= 6.7799 XXYY= -647.9491 XXZZ= -510.8122 YYZZ= -306.3346 XXYZ= 23.4400 YYXZ= -20.1571 ZZXY= -11.3038 N-N= 1.062159638954D+03 E-N=-3.732671762832D+03 KE= 6.865554839945D+02 B after Tr= 0.069963 0.104204 0.045011 Rot= 0.999915 -0.008634 0.001762 0.009574 Ang= -1.49 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 C,14,B14,13,A13,1,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 H,19,B19,18,A18,17,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,15,A21,14,D20,0 H,15,B23,14,A22,13,D21,0 H,13,B24,1,A23,2,D22,0 O,13,B25,1,A24,2,D23,0 H,26,B26,13,A25,1,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.50374023 B2=1.40021368 B3=1.39519378 B4=1.39725448 B5=1.39711903 B6=1.40081121 B7=1.08737987 B8=1.08770279 B9=1.0874189 B10=1.08752396 B11=1.08879568 B12=1.53587342 B13=1.50285807 B14=1.39969525 B15=1.39553152 B16=1.39687768 B17=1.39722639 B18=1.3958744 B19=1.08644249 B20=1.08779454 B21=1.08754141 B22=1.08763127 B23=1.08868831 B24=1.10333162 B25=1.42319481 B26=0.97696621 B27=1.43779313 B28=0.97370185 B29=1.10168023 A1=120.42126258 A2=120.2916235 A3=120.10368065 A4=119.79408534 A5=119.46085301 A6=119.20549102 A7=120.01854642 A8=120.10599728 A9=120.08163409 A10=120.10684216 A11=112.46225292 A12=110.83944507 A13=120.43327514 A14=120.31536046 A15=120.08004994 A16=119.73668861 A17=120.26164093 A18=120.79015601 A19=119.97932668 A20=120.11887726 A21=119.80753571 A22=119.65555433 A23=107.07243713 A24=108.94558046 A25=104.64923071 A26=112.53744344 A27=107.50727858 A28=110.41971595 D1=-176.65014816 D2=0.23928682 D3=-0.29987286 D4=-0.29698733 D5=179.35655016 D6=-179.80509002 D7=179.9754359 D8=179.86111248 D9=-179.40778871 D10=95.12335224 D11=-61.90864328 D12=92.12791243 D13=-176.34244926 D14=0.13633791 D15=-0.47211606 D16=0.67122475 D17=-178.60118279 D18=-179.30804504 D19=-179.70179505 D20=-179.81412879 D21=3.73721135 D22=58.10069794 D23=177.7973328 D24=-44.73987746 D25=-147.93506403 D26=61.3456129 D27=-24.54041183 1\1\GINC-COMPUTE-0-4\FOpt\RMP2-FC\6-31G(d)\C14H14O2\ZDANOVSKAIA\17-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\S,S Hydrobenzoin\ \0,1\C,-0.4442487893,-0.0707833136,-0.2196524398\C,-0.0298891164,-0.07 84139259,1.2258518053\C,1.2620611724,0.3153850461,1.5951554344\C,1.666 2788539,0.241146957,2.9284455255\C,0.7838791037,-0.2321383461,3.902966 8299\C,-0.5065760767,-0.6249012854,3.539092846\C,-0.9116576664,-0.5536 110903,2.2051086241\H,-1.9174344591,-0.848370199,1.9154103637\H,-1.197 5242402,-0.9908979744,4.2952240634\H,1.0982176023,-0.2877212917,4.9424 771477\H,2.6710986612,0.5502487589,3.2068365988\H,1.9527995084,0.67509 60186,0.8342581958\C,-0.275658852,-1.4444200213,-0.8856905605\C,1.1659 336729,-1.8690751925,-0.8778579599\C,1.6707872373,-2.6450016476,0.1720 028889\C,3.0262661291,-2.9739923453,0.2161653829\C,3.888276625,-2.5270 584612,-0.7880533539\C,3.385980373,-1.7582638818,-1.8410941607\C,2.031 241957,-1.4247337217,-1.8847609664\H,1.6271911388,-0.8465478206,-2.711 0788792\H,4.0516324862,-1.4176332735,-2.6311416354\H,4.9438042547,-2.7 871240834,-0.7568504377\H,3.4091691407,-3.5799341205,1.0341883848\H,0. 9998724872,-2.9930036948,0.9555909197\H,-0.8837856699,-2.1612911948,-0 .3080936853\O,-0.7353125542,-1.3655130202,-2.2303003997\H,-1.578761357 ,-0.8756459559,-2.1747365149\O,-1.8402976198,0.2273328473,-0.391185264 \H,-1.9959735988,1.1183904669,-0.0308013084\H,0.1676934134,0.645193788 7,-0.7911442315\\Version=EM64L-G09RevD.01\State=1-A\HF=-688.0173949\MP 2=-690.162437\RMSD=4.172e-09\RMSF=4.023e-06\Dipole=0.0694874,0.7625012 ,0.8630953\PG=C01 [X(C14H14O2)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 11 hours 31 minutes 10.1 seconds. File lengths (MBytes): RWF= 9757 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 14:11:46 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" ---------------- S,S Hydrobenzoin ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4235053537,-0.0483901321,-0.2050688556 C,0,-0.0091456808,-0.0560207444,1.2404353895 C,0,1.282804608,0.3377782276,1.6097390186 C,0,1.6870222895,0.2635401384,2.9430291097 C,0,0.8046225393,-0.2097451646,3.9175504141 C,0,-0.4858326411,-0.6025081039,3.5536764302 C,0,-0.8909142308,-0.5312179089,2.2196922083 H,0,-1.8966910235,-0.8259770176,1.9299939479 H,0,-1.1767808047,-0.9685047929,4.3098076476 H,0,1.1189610379,-0.2653281102,4.9570607319 H,0,2.6918420968,0.5726419404,3.221420183 H,0,1.973542944,0.6974892001,0.84884178 C,0,-0.2549154164,-1.4220268399,-0.8711069763 C,0,1.1866771085,-1.846682011,-0.8632743757 C,0,1.6915306729,-2.6226084662,0.1865864731 C,0,3.0470095647,-2.9515991638,0.230748967 C,0,3.9090200606,-2.5046652797,-0.7734697697 C,0,3.4067238086,-1.7358707003,-1.8265105765 C,0,2.0519853925,-1.4023405402,-1.8701773822 H,0,1.6479345744,-0.8241546391,-2.696495295 H,0,4.0723759218,-1.3952400921,-2.6165580512 H,0,4.9645476903,-2.7647309019,-0.7422668535 H,0,3.4299125762,-3.557540939,1.048771969 H,0,1.0206159228,-2.9706105133,0.9701745039 H,0,-0.8630422343,-2.1388980134,-0.2935101011 O,0,-0.7145691186,-1.3431198387,-2.2157168155 H,0,-1.5580179214,-0.8532527744,-2.1601529307 O,0,-1.8195541842,0.2497260288,-0.3766016798 H,0,-1.9752301632,1.1407836484,-0.0162177242 H,0,0.188436849,0.6675869702,-0.7765606473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5359 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4378 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.1017 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4002 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3952 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0888 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3971 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.396 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5029 calculate D2E/DX2 analytically ! ! R17 R(13,25) 1.1033 calculate D2E/DX2 analytically ! ! R18 R(13,26) 1.4232 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3997 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3955 calculate D2E/DX2 analytically ! ! R22 R(15,24) 1.0887 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3969 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.0876 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.3972 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.0875 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3959 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.0878 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0864 calculate D2E/DX2 analytically ! ! R30 R(26,27) 0.977 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.9737 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.4623 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 112.5374 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 110.4197 calculate D2E/DX2 analytically ! ! A4 A(13,1,28) 103.9034 calculate D2E/DX2 analytically ! ! A5 A(13,1,30) 107.1766 calculate D2E/DX2 analytically ! ! A6 A(28,1,30) 110.0412 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4213 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0172 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.4609 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2916 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.6006 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.1068 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1037 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8145 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0816 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7941 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0984 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.106 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1692 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0185 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8118 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.1784 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2055 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.6075 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 110.8394 calculate D2E/DX2 analytically ! ! A26 A(1,13,25) 107.0724 calculate D2E/DX2 analytically ! ! A27 A(1,13,26) 108.9456 calculate D2E/DX2 analytically ! ! A28 A(14,13,25) 110.0222 calculate D2E/DX2 analytically ! ! A29 A(14,13,26) 109.2929 calculate D2E/DX2 analytically ! ! A30 A(25,13,26) 110.6468 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 120.4333 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 119.9632 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 119.5026 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 120.3154 calculate D2E/DX2 analytically ! ! A35 A(14,15,24) 119.6556 calculate D2E/DX2 analytically ! ! A36 A(16,15,24) 120.029 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 120.08 calculate D2E/DX2 analytically ! ! A38 A(15,16,23) 119.8075 calculate D2E/DX2 analytically ! ! A39 A(17,16,23) 120.1124 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 119.7367 calculate D2E/DX2 analytically ! ! A41 A(16,17,22) 120.1189 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 120.1399 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.2616 calculate D2E/DX2 analytically ! ! A44 A(17,18,21) 119.9793 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 119.759 calculate D2E/DX2 analytically ! ! A46 A(14,19,18) 120.1007 calculate D2E/DX2 analytically ! ! A47 A(14,19,20) 119.0815 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 120.7902 calculate D2E/DX2 analytically ! ! A49 A(13,26,27) 104.6492 calculate D2E/DX2 analytically ! ! A50 A(1,28,29) 107.5073 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 95.1234 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -81.2095 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -147.9351 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 35.7321 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) -24.5404 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,7) 159.1267 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -61.9086 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,25) 58.1007 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,26) 177.7973 calculate D2E/DX2 analytically ! ! D10 D(28,1,13,14) 176.1119 calculate D2E/DX2 analytically ! ! D11 D(28,1,13,25) -63.8787 calculate D2E/DX2 analytically ! ! D12 D(28,1,13,26) 55.8179 calculate D2E/DX2 analytically ! ! D13 D(30,1,13,14) 59.6223 calculate D2E/DX2 analytically ! ! D14 D(30,1,13,25) 179.6316 calculate D2E/DX2 analytically ! ! D15 D(30,1,13,26) -60.6717 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) 61.3456 calculate D2E/DX2 analytically ! ! D17 D(13,1,28,29) -176.7249 calculate D2E/DX2 analytically ! ! D18 D(30,1,28,29) -62.2598 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -176.6501 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 2.9987 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -0.297 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) 179.3519 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) 176.7867 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) -4.2753 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.4185 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) 179.3566 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.2393 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) -179.9213 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) -179.4078 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) 0.4317 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -0.2999 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -179.8533 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 179.8611 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.3077 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) 0.422 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) -179.8051 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) 179.9754 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.2517 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.4834 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -179.4064 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) 179.7432 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) 0.8203 calculate D2E/DX2 analytically ! ! D43 D(1,13,14,15) 92.1279 calculate D2E/DX2 analytically ! ! D44 D(1,13,14,19) -84.2014 calculate D2E/DX2 analytically ! ! D45 D(25,13,14,15) -26.1046 calculate D2E/DX2 analytically ! ! D46 D(25,13,14,19) 157.5661 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,15) -147.785 calculate D2E/DX2 analytically ! ! D48 D(26,13,14,19) 35.8857 calculate D2E/DX2 analytically ! ! D49 D(1,13,26,27) -44.7399 calculate D2E/DX2 analytically ! ! D50 D(14,13,26,27) -165.9828 calculate D2E/DX2 analytically ! ! D51 D(25,13,26,27) 72.7147 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,16) -176.3424 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,24) 3.7372 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,16) 0.0037 calculate D2E/DX2 analytically ! ! D55 D(19,14,15,24) -179.9166 calculate D2E/DX2 analytically ! ! D56 D(13,14,19,18) 176.5576 calculate D2E/DX2 analytically ! ! D57 D(13,14,19,20) -5.3417 calculate D2E/DX2 analytically ! ! D58 D(15,14,19,18) 0.1941 calculate D2E/DX2 analytically ! ! D59 D(15,14,19,20) 178.2947 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,17) 0.1363 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,23) -179.8141 calculate D2E/DX2 analytically ! ! D62 D(24,15,16,17) -179.9436 calculate D2E/DX2 analytically ! ! D63 D(24,15,16,23) 0.1059 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -0.4721 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,22) -179.7018 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,18) 179.4782 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,22) 0.2485 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) 0.6712 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,21) -179.308 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) 179.9007 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,21) -0.0785 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,14) -0.5334 calculate D2E/DX2 analytically ! ! D73 D(17,18,19,20) -178.6012 calculate D2E/DX2 analytically ! ! D74 D(21,18,19,14) 179.4459 calculate D2E/DX2 analytically ! ! D75 D(21,18,19,20) 1.3781 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423505 -0.048390 -0.205069 2 6 0 -0.009146 -0.056021 1.240435 3 6 0 1.282805 0.337778 1.609739 4 6 0 1.687022 0.263540 2.943029 5 6 0 0.804623 -0.209745 3.917550 6 6 0 -0.485833 -0.602508 3.553676 7 6 0 -0.890914 -0.531218 2.219692 8 1 0 -1.896691 -0.825977 1.929994 9 1 0 -1.176781 -0.968505 4.309808 10 1 0 1.118961 -0.265328 4.957061 11 1 0 2.691842 0.572642 3.221420 12 1 0 1.973543 0.697489 0.848842 13 6 0 -0.254915 -1.422027 -0.871107 14 6 0 1.186677 -1.846682 -0.863274 15 6 0 1.691531 -2.622608 0.186586 16 6 0 3.047010 -2.951599 0.230749 17 6 0 3.909020 -2.504665 -0.773470 18 6 0 3.406724 -1.735871 -1.826511 19 6 0 2.051985 -1.402341 -1.870177 20 1 0 1.647935 -0.824155 -2.696495 21 1 0 4.072376 -1.395240 -2.616558 22 1 0 4.964548 -2.764731 -0.742267 23 1 0 3.429913 -3.557541 1.048772 24 1 0 1.020616 -2.970611 0.970175 25 1 0 -0.863042 -2.138898 -0.293510 26 8 0 -0.714569 -1.343120 -2.215717 27 1 0 -1.558018 -0.853253 -2.160153 28 8 0 -1.819554 0.249726 -0.376602 29 1 0 -1.975230 1.140784 -0.016218 30 1 0 0.188437 0.667587 -0.776561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503740 0.000000 3 C 2.520743 1.400214 0.000000 4 C 3.802913 2.424444 1.395194 0.000000 5 C 4.304686 2.802284 2.419594 1.397254 0.000000 6 C 3.799881 2.424245 2.791256 2.417484 1.397119 7 C 2.516160 1.400811 2.419143 2.792958 2.420932 8 H 2.708027 2.152011 3.400894 3.880243 3.409871 9 H 4.668848 3.408379 3.878957 3.404025 2.157670 10 H 5.392017 3.889696 3.405164 2.158406 1.087419 11 H 4.672462 3.408057 2.153616 1.087524 2.158315 12 H 2.722665 2.156891 1.088796 2.157783 3.406820 13 C 1.535873 2.526853 3.408239 4.599988 5.052078 14 C 2.501954 3.010325 3.301046 4.380791 5.067723 15 C 3.354604 3.254270 3.310032 3.990971 4.530851 16 C 4.545661 4.329426 3.979200 4.420763 5.112589 17 C 5.012698 5.040208 4.544907 5.139319 6.075328 18 C 4.488577 4.888376 4.540800 5.450094 6.488006 19 C 3.276251 3.966957 3.966040 5.106399 6.039536 20 H 3.331648 4.339973 4.475161 5.743591 6.695840 21 H 5.276574 5.773104 5.352256 6.272996 7.401229 22 H 6.057904 6.000487 5.358426 5.787401 6.748839 23 H 5.360512 4.911670 4.483109 4.607227 5.131255 24 H 3.464975 3.102948 3.379826 3.846555 4.044262 25 H 2.138045 2.724061 3.789583 4.769667 4.922984 26 O 2.409097 3.754895 4.631310 5.912838 6.419459 27 H 2.399433 3.820809 4.868358 6.149795 6.552454 28 O 1.437793 2.446604 3.684825 4.828687 5.053430 29 H 1.964090 2.622405 3.728719 4.789446 5.002603 30 H 1.101680 2.151957 2.645910 4.030429 4.814984 6 7 8 9 10 6 C 0.000000 7 C 1.395954 0.000000 8 H 2.162592 1.087380 0.000000 9 H 1.087703 2.154419 2.490401 0.000000 10 H 2.158365 3.406388 4.309480 2.486730 0.000000 11 H 3.404260 3.880478 4.967751 4.304180 2.487689 12 H 3.880032 3.405006 4.297505 4.967732 4.305205 13 C 4.505956 3.278883 3.301041 5.281798 6.098609 14 C 4.884129 3.943541 4.283847 5.754816 6.031713 15 C 4.489879 3.895697 4.375236 5.288121 5.351825 16 C 5.388975 5.032036 5.643215 6.197724 5.768141 17 C 6.454233 5.991067 6.620649 7.352882 6.755593 18 C 6.736685 6.024337 6.562427 7.697517 7.308433 19 C 6.041394 5.113369 5.510494 6.986083 6.983875 20 H 6.608081 5.540800 5.828274 7.555669 7.692140 21 H 7.712165 6.983559 7.524956 8.701166 8.207257 22 H 7.268905 6.931682 7.614220 8.152656 7.315592 23 H 5.508160 5.403631 6.050678 6.209596 5.608376 24 H 3.814679 3.341538 3.745849 4.471032 4.819075 25 H 4.159763 2.983555 2.781396 4.760125 5.916679 26 O 5.821231 4.512553 4.341862 6.552591 7.481457 27 H 5.818960 4.442047 4.104235 6.482208 7.626703 28 O 4.237004 2.865831 2.546266 4.884637 6.111310 29 H 4.242819 2.995100 2.768042 4.878639 6.023676 30 H 4.562755 3.402890 3.728797 5.514686 5.883079 11 12 13 14 15 11 H 0.000000 12 H 2.482069 0.000000 13 C 5.423178 3.523719 0.000000 14 C 4.980299 3.165961 1.502858 0.000000 15 C 4.518901 3.397229 2.519675 1.399695 0.000000 16 C 4.635788 3.853598 3.802156 2.424575 1.395532 17 C 5.187532 4.078205 4.303487 2.802170 2.419272 18 C 5.596596 3.890085 3.797222 2.422542 2.789400 19 C 5.498576 3.436350 2.514025 1.400018 2.418524 20 H 6.169482 3.871800 2.703763 2.149190 3.398308 21 H 6.313511 4.560001 4.666130 3.406620 3.877174 22 H 5.658097 4.844038 5.390941 3.889700 3.405232 23 H 4.724781 4.501807 4.671650 3.408088 2.153935 24 H 4.518378 3.791800 2.723125 2.156925 1.088688 25 H 5.687213 4.170884 1.103332 2.147410 2.643920 26 O 6.695987 4.558679 1.423195 2.386925 3.632832 27 H 7.003986 4.891909 1.919172 3.194080 4.381481 28 O 5.779510 4.011208 2.342517 3.697189 4.571127 29 H 5.708472 4.066651 3.202861 4.431717 5.258268 30 H 4.718040 2.414421 2.138220 2.706576 3.743305 16 17 18 19 20 16 C 0.000000 17 C 1.396878 0.000000 18 C 2.416549 1.397226 0.000000 19 C 2.793594 2.422079 1.395874 0.000000 20 H 3.879715 3.410960 2.163663 1.086442 0.000000 21 H 3.403056 2.157425 1.087795 2.153860 2.492076 22 H 2.158386 1.087541 2.158924 3.407537 4.311005 23 H 1.087631 2.158392 3.403861 3.881216 4.967280 24 H 2.157170 3.405918 3.878085 3.404525 4.294796 25 H 4.027882 4.810065 4.554495 3.394964 3.715897 26 O 4.766747 4.980647 4.158220 2.788679 2.466150 27 H 5.596941 5.876951 5.053612 3.663019 3.250637 28 O 5.856689 6.368731 5.775709 4.466420 4.307970 29 H 6.483169 6.963270 6.365354 5.111077 4.916522 30 H 4.720659 4.889369 4.151671 2.992225 2.835767 21 22 23 24 25 21 H 0.000000 22 H 2.486854 0.000000 23 H 4.303829 2.488267 0.000000 24 H 4.965852 4.304584 2.481003 0.000000 25 H 5.505264 5.878253 4.716326 2.415950 0.000000 26 O 4.803981 6.036920 5.721650 3.976116 2.085710 27 H 5.674803 6.943199 6.518422 4.575096 2.370702 28 O 6.514458 7.432678 6.639569 4.500104 2.574363 29 H 7.054554 7.996293 7.240444 5.181855 3.474214 30 H 4.767161 5.881600 5.629450 4.120690 3.035672 26 27 28 29 30 26 O 0.000000 27 H 0.976966 0.000000 28 O 2.672170 2.113296 0.000000 29 H 3.549203 2.957483 0.973702 0.000000 30 H 2.632400 2.697663 2.089642 2.341686 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541084 1.512892 0.516939 2 6 0 -1.447087 0.321211 0.374500 3 6 0 -1.225946 -0.832638 1.136292 4 6 0 -2.025046 -1.961390 0.952105 5 6 0 -3.048753 -1.947739 0.001234 6 6 0 -3.273731 -0.798121 -0.760150 7 6 0 -2.473419 0.331174 -0.578818 8 1 0 -2.648338 1.232946 -1.160716 9 1 0 -4.071684 -0.782406 -1.499150 10 1 0 -3.673058 -2.826721 -0.140586 11 1 0 -1.847277 -2.852972 1.548920 12 1 0 -0.422034 -0.846493 1.870465 13 6 0 0.579202 1.527224 -0.533614 14 6 0 1.465426 0.322406 -0.386629 15 6 0 1.201987 -0.844421 -1.113444 16 6 0 1.980220 -1.986343 -0.918823 17 6 0 3.026527 -1.971182 0.006530 18 6 0 3.296422 -0.805755 0.728457 19 6 0 2.516466 0.336133 0.538130 20 1 0 2.732702 1.253696 1.078202 21 1 0 4.117378 -0.786126 1.441859 22 1 0 3.636479 -2.859214 0.155203 23 1 0 1.770157 -2.887614 -1.490247 24 1 0 0.386145 -0.857444 -1.834190 25 1 0 0.094100 1.520718 -1.524560 26 8 0 1.357160 2.706762 -0.363455 27 1 0 0.700865 3.420279 -0.242478 28 8 0 -1.229626 2.757133 0.304748 29 1 0 -1.924362 2.826895 0.983402 30 1 0 -0.058435 1.512599 1.507266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319689 0.4722643 0.3280193 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1596389542 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200542/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -688.017394901 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Permanent disk used for amplitudes= 180008109 words. Estimated scratch disk usage= 1322534548 words. Actual scratch disk usage= 1309797012 words. GetIJB would need an additional 212937637 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048695095D+00 E2= -0.2897034563D+00 alpha-beta T2 = 0.5389654420D+00 E2= -0.1565635174D+01 beta-beta T2 = 0.1048695095D+00 E2= -0.2897034563D+00 ANorm= 0.1322385897D+01 E2 = -0.2145042087D+01 EUMP2 = -0.69016243698799D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. G2DrvN: will do 4 centers at a time, making 8 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 93. 90 vectors produced by pass 0 Test12= 1.29D-14 1.08D-09 XBig12= 5.70D+01 2.94D+00. AX will form 36 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.29D-14 1.08D-09 XBig12= 2.87D+00 1.58D-01. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.29D-14 1.08D-09 XBig12= 4.43D-02 1.89D-02. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.29D-14 1.08D-09 XBig12= 3.80D-04 1.64D-03. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 90 vectors produced by pass 4 Test12= 1.29D-14 1.08D-09 XBig12= 2.36D-06 1.17D-04. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 90 vectors produced by pass 5 Test12= 1.29D-14 1.08D-09 XBig12= 1.51D-08 9.01D-06. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 90 vectors produced by pass 6 Test12= 1.29D-14 1.08D-09 XBig12= 9.04D-11 6.47D-07. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 11 vectors produced by pass 7 Test12= 1.29D-14 1.08D-09 XBig12= 4.74D-13 5.35D-08. 3 vectors produced by pass 8 Test12= 1.29D-14 1.08D-09 XBig12= 2.66D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 644 with 93 vectors. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 289297458 In DefCFB: NBatch= 1 ICI= 57 ICA=211 LFMax= 15 Large arrays: LIAPS= 3455308992 LIARS= 338439780 words. Semi-Direct transformation. ModeAB= 4 MOrb= 57 LenV= 31818979 LASXX= 466935792 LTotXX= 466935792 LenRXX= 940164441 LTotAB= 473228649 MaxLAS= 489259728 LenRXY= 0 NonZer= 1407100233 LenScr= 2134400000 LnRSAI= 489259728 LnScr1= 747220992 LExtra= 0 Total= 4311045161 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 17685085 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 57. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048695095D+00 E2= -0.2897034563D+00 alpha-beta T2 = 0.5389654420D+00 E2= -0.1565635174D+01 beta-beta T2 = 0.1048695095D+00 E2= -0.2897034563D+00 ANorm= 0.1870136070D+01 E2 = -0.2145042087D+01 EUMP2 = -0.69016243698799D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.71D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=9.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.60D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.29D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=7.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.01D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=6.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 8 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 1275528660 words for in-memory AO integral storage. DD1Dir will call FoFJK 98 times, MxPair= 34 NAB= 1653 NAA= 0 NBB= 0 NumPrc= 7. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 34 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 34 NMatS0= 0 NMatT0= 17 NMatD0= 34 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.44% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58171 -20.55375 -11.29280 -11.28325 -11.24232 Alpha occ. eigenvalues -- -11.24066 -11.23993 -11.23926 -11.23847 -11.23798 Alpha occ. eigenvalues -- -11.23194 -11.23069 -11.22988 -11.22910 -11.22852 Alpha occ. eigenvalues -- -11.22573 -1.38172 -1.34220 -1.15550 -1.14199 Alpha occ. eigenvalues -- -1.06096 -1.01960 -1.01419 -1.00374 -0.95529 Alpha occ. eigenvalues -- -0.86574 -0.82927 -0.81923 -0.80823 -0.77350 Alpha occ. eigenvalues -- -0.72572 -0.70286 -0.68054 -0.66476 -0.65703 Alpha occ. eigenvalues -- -0.62535 -0.62133 -0.61665 -0.60009 -0.58967 Alpha occ. eigenvalues -- -0.58542 -0.57442 -0.56694 -0.54152 -0.52712 Alpha occ. eigenvalues -- -0.50874 -0.49873 -0.49045 -0.48838 -0.48239 Alpha occ. eigenvalues -- -0.46891 -0.45959 -0.43569 -0.33910 -0.33154 Alpha occ. eigenvalues -- -0.32240 -0.31640 Alpha virt. eigenvalues -- 0.13111 0.13616 0.14550 0.15052 0.22178 Alpha virt. eigenvalues -- 0.23884 0.24542 0.26205 0.28407 0.29248 Alpha virt. eigenvalues -- 0.30065 0.30970 0.31260 0.32137 0.33336 Alpha virt. eigenvalues -- 0.33823 0.34486 0.35199 0.35487 0.36227 Alpha virt. eigenvalues -- 0.41417 0.42748 0.43704 0.45726 0.46493 Alpha virt. eigenvalues -- 0.47558 0.48492 0.50451 0.50850 0.52646 Alpha virt. eigenvalues -- 0.52893 0.54831 0.56224 0.66514 0.68317 Alpha virt. eigenvalues -- 0.68862 0.72227 0.74946 0.75834 0.76212 Alpha virt. eigenvalues -- 0.76936 0.77422 0.78399 0.79459 0.80375 Alpha virt. eigenvalues -- 0.81312 0.81914 0.82211 0.83081 0.83517 Alpha virt. eigenvalues -- 0.83671 0.84546 0.84733 0.85426 0.86311 Alpha virt. eigenvalues -- 0.87322 0.89045 0.90882 0.91985 0.92517 Alpha virt. eigenvalues -- 0.94644 0.97280 0.99321 0.99689 1.02396 Alpha virt. eigenvalues -- 1.04413 1.05887 1.08307 1.09717 1.10633 Alpha virt. eigenvalues -- 1.10795 1.11227 1.11454 1.11683 1.12411 Alpha virt. eigenvalues -- 1.13024 1.13958 1.15350 1.16669 1.17800 Alpha virt. eigenvalues -- 1.18510 1.18654 1.19283 1.19947 1.20832 Alpha virt. eigenvalues -- 1.22248 1.23350 1.24777 1.26503 1.26961 Alpha virt. eigenvalues -- 1.31741 1.33243 1.34675 1.36098 1.37099 Alpha virt. eigenvalues -- 1.38464 1.41283 1.42656 1.43339 1.45470 Alpha virt. eigenvalues -- 1.46190 1.48615 1.49586 1.50773 1.54450 Alpha virt. eigenvalues -- 1.59259 1.60564 1.64087 1.67006 1.67368 Alpha virt. eigenvalues -- 1.69517 1.70859 1.72394 1.72726 1.74335 Alpha virt. eigenvalues -- 1.75623 1.76991 1.77419 1.78044 1.79095 Alpha virt. eigenvalues -- 1.80160 1.81710 1.82321 1.94288 1.95365 Alpha virt. eigenvalues -- 1.97159 2.02243 2.06549 2.08288 2.11070 Alpha virt. eigenvalues -- 2.12148 2.14571 2.15217 2.15786 2.18018 Alpha virt. eigenvalues -- 2.18492 2.20756 2.23185 2.23774 2.26699 Alpha virt. eigenvalues -- 2.28631 2.30972 2.31108 2.32786 2.35216 Alpha virt. eigenvalues -- 2.36873 2.39429 2.40382 2.44602 2.44833 Alpha virt. eigenvalues -- 2.45914 2.47174 2.47539 2.48142 2.49106 Alpha virt. eigenvalues -- 2.49733 2.50406 2.53442 2.56335 2.60792 Alpha virt. eigenvalues -- 2.61490 2.62844 2.63768 2.64427 2.65050 Alpha virt. eigenvalues -- 2.68715 2.73161 2.77727 2.81692 2.84526 Alpha virt. eigenvalues -- 2.85510 2.89523 2.91684 2.92462 2.93243 Alpha virt. eigenvalues -- 2.95488 2.99326 3.00692 3.02042 3.06798 Alpha virt. eigenvalues -- 3.08177 3.09236 3.09882 3.10811 3.12560 Alpha virt. eigenvalues -- 3.17214 3.19373 3.20925 3.29314 3.33331 Alpha virt. eigenvalues -- 3.36509 3.45072 3.46229 3.78669 3.79884 Alpha virt. eigenvalues -- 4.23587 4.32586 4.51029 4.51902 4.52960 Alpha virt. eigenvalues -- 4.56733 4.58397 4.64526 4.71857 4.75820 Alpha virt. eigenvalues -- 4.80877 4.85812 4.87899 5.06357 5.14669 Alpha virt. eigenvalues -- 5.16098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878322 0.318110 -0.039409 0.002678 0.000072 0.001849 2 C 0.318110 4.985506 0.542892 -0.039010 -0.030542 -0.042520 3 C -0.039409 0.542892 4.917951 0.541584 -0.045445 -0.034345 4 C 0.002678 -0.039010 0.541584 4.897049 0.548850 -0.042691 5 C 0.000072 -0.030542 -0.045445 0.548850 4.898336 0.548545 6 C 0.001849 -0.042520 -0.034345 -0.042691 0.548545 4.908467 7 C -0.044122 0.540750 -0.038977 -0.034459 -0.044863 0.533759 8 H -0.004293 -0.030553 0.002875 0.000055 0.002244 -0.027870 9 H -0.000088 0.002108 0.000229 0.002398 -0.029892 0.382213 10 H 0.000004 0.000201 0.002470 -0.029869 0.382182 -0.030221 11 H -0.000083 0.001973 -0.028445 0.381426 -0.030070 0.002441 12 H -0.001898 -0.034494 0.378604 -0.026533 0.002382 0.000091 13 C 0.371591 -0.063510 -0.002322 -0.000111 0.000016 -0.000036 14 C -0.063695 -0.007347 -0.000221 0.000117 0.000039 0.000019 15 C -0.003833 -0.001395 -0.001552 0.000204 -0.000075 -0.000142 16 C -0.000168 0.000120 0.000343 0.000005 -0.000026 0.000003 17 C 0.000023 0.000039 -0.000100 -0.000025 0.000000 0.000000 18 C -0.000033 0.000014 -0.000118 0.000004 0.000000 0.000000 19 C -0.005708 -0.000181 -0.000305 0.000007 0.000002 -0.000001 20 H 0.000081 0.000069 -0.000014 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H 0.000002 -0.000007 0.000006 0.000021 0.000002 -0.000001 24 H -0.000106 0.000246 -0.001019 -0.000238 0.000075 0.000615 25 H -0.052698 -0.000967 0.000674 -0.000007 -0.000001 -0.000005 26 O -0.044907 0.004471 -0.000005 0.000000 0.000000 0.000000 27 H -0.009467 0.000617 -0.000019 0.000000 0.000000 0.000000 28 O 0.181918 -0.043671 0.002019 -0.000046 0.000000 0.000356 29 H -0.020489 0.000262 0.000148 -0.000015 -0.000010 -0.000094 30 H 0.408509 -0.060872 0.000503 0.000195 -0.000006 0.000000 7 8 9 10 11 12 1 C -0.044122 -0.004293 -0.000088 0.000004 -0.000083 -0.001898 2 C 0.540750 -0.030553 0.002108 0.000201 0.001973 -0.034494 3 C -0.038977 0.002875 0.000229 0.002470 -0.028445 0.378604 4 C -0.034459 0.000055 0.002398 -0.029869 0.381426 -0.026533 5 C -0.044863 0.002244 -0.029892 0.382182 -0.030070 0.002382 6 C 0.533759 -0.027870 0.382213 -0.030221 0.002441 0.000091 7 C 4.950566 0.378023 -0.030103 0.002363 0.000197 0.002761 8 H 0.378023 0.447736 -0.001205 -0.000093 0.000009 -0.000097 9 H -0.030103 -0.001205 0.472294 -0.001434 -0.000102 0.000009 10 H 0.002363 -0.000093 -0.001434 0.472393 -0.001420 -0.000098 11 H 0.000197 0.000009 -0.000102 -0.001420 0.470298 -0.001401 12 H 0.002761 -0.000097 0.000009 -0.000098 -0.001401 0.460475 13 C -0.005296 -0.000155 -0.000001 0.000000 0.000002 -0.000121 14 C -0.000545 0.000048 0.000000 0.000000 -0.000008 0.000485 15 C -0.000512 -0.000003 0.000000 -0.000001 0.000002 -0.000847 16 C 0.000008 0.000000 0.000000 0.000000 0.000019 -0.000249 17 C 0.000002 0.000000 0.000000 0.000000 0.000002 0.000064 18 C -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000532 19 C 0.000018 0.000001 0.000000 0.000000 -0.000003 0.001665 20 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000015 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.001853 0.000020 0.000001 0.000000 0.000001 -0.000009 25 H 0.003745 0.001069 0.000000 0.000000 0.000000 0.000025 26 O -0.000007 -0.000013 0.000000 0.000000 0.000000 0.000002 27 H 0.000012 0.000002 0.000000 0.000000 0.000000 0.000000 28 O -0.003648 0.007477 0.000000 0.000000 0.000000 0.000018 29 H 0.000981 -0.000429 0.000001 0.000000 0.000000 -0.000008 30 H 0.004642 0.000192 0.000001 0.000000 -0.000005 0.002799 13 14 15 16 17 18 1 C 0.371591 -0.063695 -0.003833 -0.000168 0.000023 -0.000033 2 C -0.063510 -0.007347 -0.001395 0.000120 0.000039 0.000014 3 C -0.002322 -0.000221 -0.001552 0.000343 -0.000100 -0.000118 4 C -0.000111 0.000117 0.000204 0.000005 -0.000025 0.000004 5 C 0.000016 0.000039 -0.000075 -0.000026 0.000000 0.000000 6 C -0.000036 0.000019 -0.000142 0.000003 0.000000 0.000000 7 C -0.005296 -0.000545 -0.000512 0.000008 0.000002 -0.000001 8 H -0.000155 0.000048 -0.000003 0.000000 0.000000 0.000000 9 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 11 H 0.000002 -0.000008 0.000002 0.000019 0.000002 -0.000001 12 H -0.000121 0.000485 -0.000847 -0.000249 0.000064 0.000532 13 C 4.770153 0.341991 -0.040182 0.002959 0.000125 0.002263 14 C 0.341991 4.914476 0.551968 -0.040506 -0.028887 -0.042682 15 C -0.040182 0.551968 4.917755 0.542511 -0.046411 -0.034834 16 C 0.002959 -0.040506 0.542511 4.898087 0.551169 -0.043142 17 C 0.000125 -0.028887 -0.046411 0.551169 4.898692 0.548680 18 C 0.002263 -0.042682 -0.034834 -0.043142 0.548680 4.914092 19 C -0.038025 0.551535 -0.038415 -0.034590 -0.045550 0.533092 20 H -0.003605 -0.027351 0.002821 0.000071 0.002153 -0.029906 21 H -0.000098 0.001985 0.000260 0.002416 -0.030609 0.382052 22 H 0.000005 0.000222 0.002478 -0.030300 0.382203 -0.030448 23 H -0.000098 0.001956 -0.028883 0.381307 -0.030394 0.002418 24 H -0.001964 -0.033982 0.378675 -0.027546 0.002394 0.000097 25 H 0.410698 -0.060252 0.001267 0.000206 -0.000004 -0.000007 26 O 0.210793 -0.050805 0.000796 -0.000041 0.000001 0.000316 27 H -0.029641 0.006314 -0.000096 0.000002 0.000000 0.000003 28 O -0.056344 0.002852 -0.000008 0.000000 0.000000 0.000000 29 H 0.006463 -0.000200 -0.000002 0.000000 0.000000 0.000000 30 H -0.043001 -0.002244 0.000868 -0.000015 -0.000003 -0.000007 19 20 21 22 23 24 1 C -0.005708 0.000081 -0.000001 0.000000 0.000002 -0.000106 2 C -0.000181 0.000069 0.000000 0.000000 -0.000007 0.000246 3 C -0.000305 -0.000014 0.000000 -0.000001 0.000006 -0.001019 4 C 0.000007 0.000000 0.000000 0.000000 0.000021 -0.000238 5 C 0.000002 0.000000 0.000000 0.000000 0.000002 0.000075 6 C -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000615 7 C 0.000018 0.000002 0.000000 0.000000 -0.000003 0.001853 8 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000020 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 12 H 0.001665 0.000015 0.000000 0.000000 0.000001 -0.000009 13 C -0.038025 -0.003605 -0.000098 0.000005 -0.000098 -0.001964 14 C 0.551535 -0.027351 0.001985 0.000222 0.001956 -0.033982 15 C -0.038415 0.002821 0.000260 0.002478 -0.028883 0.378675 16 C -0.034590 0.000071 0.002416 -0.030300 0.381307 -0.027546 17 C -0.045550 0.002153 -0.030609 0.382203 -0.030394 0.002394 18 C 0.533092 -0.029906 0.382052 -0.030448 0.002418 0.000097 19 C 4.926637 0.377493 -0.029776 0.002284 0.000239 0.002755 20 H 0.377493 0.441345 -0.001172 -0.000093 0.000009 -0.000102 21 H -0.029776 -0.001172 0.477558 -0.001464 -0.000105 0.000010 22 H 0.002284 -0.000093 -0.001464 0.478217 -0.001451 -0.000101 23 H 0.000239 0.000009 -0.000105 -0.001451 0.476870 -0.001419 24 H 0.002755 -0.000102 0.000010 -0.000101 -0.001419 0.467482 25 H 0.003970 0.000185 0.000002 0.000000 -0.000006 0.002656 26 O -0.001585 0.006814 -0.000003 0.000000 0.000000 0.000023 27 H -0.000144 -0.000184 0.000000 0.000000 0.000000 -0.000002 28 O -0.000010 -0.000025 0.000000 0.000000 0.000000 -0.000008 29 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.003055 0.000949 0.000001 0.000000 0.000000 0.000025 25 26 27 28 29 30 1 C -0.052698 -0.044907 -0.009467 0.181918 -0.020489 0.408509 2 C -0.000967 0.004471 0.000617 -0.043671 0.000262 -0.060872 3 C 0.000674 -0.000005 -0.000019 0.002019 0.000148 0.000503 4 C -0.000007 0.000000 0.000000 -0.000046 -0.000015 0.000195 5 C -0.000001 0.000000 0.000000 0.000000 -0.000010 -0.000006 6 C -0.000005 0.000000 0.000000 0.000356 -0.000094 0.000000 7 C 0.003745 -0.000007 0.000012 -0.003648 0.000981 0.004642 8 H 0.001069 -0.000013 0.000002 0.007477 -0.000429 0.000192 9 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 12 H 0.000025 0.000002 0.000000 0.000018 -0.000008 0.002799 13 C 0.410698 0.210793 -0.029641 -0.056344 0.006463 -0.043001 14 C -0.060252 -0.050805 0.006314 0.002852 -0.000200 -0.002244 15 C 0.001267 0.000796 -0.000096 -0.000008 -0.000002 0.000868 16 C 0.000206 -0.000041 0.000002 0.000000 0.000000 -0.000015 17 C -0.000004 0.000001 0.000000 0.000000 0.000000 -0.000003 18 C -0.000007 0.000316 0.000003 0.000000 0.000000 -0.000007 19 C 0.003970 -0.001585 -0.000144 -0.000010 -0.000002 0.003055 20 H 0.000185 0.006814 -0.000184 -0.000025 0.000000 0.000949 21 H 0.000002 -0.000003 0.000000 0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.002656 0.000023 -0.000002 -0.000008 0.000000 0.000025 25 H 0.542754 -0.032261 -0.000798 0.000107 -0.000317 0.004843 26 O -0.032261 8.425606 0.257758 -0.005456 -0.000020 0.001834 27 H -0.000798 0.257758 0.292183 0.016558 -0.000525 0.000065 28 O 0.000107 -0.005456 0.016558 8.461688 0.254834 -0.032240 29 H -0.000317 -0.000020 -0.000525 0.254834 0.314440 -0.003906 30 H 0.004843 0.001834 0.000065 -0.032240 -0.003906 0.534751 Mulliken charges: 1 1 C 0.127839 2 C -0.042309 3 C -0.198003 4 C -0.201589 5 C -0.201815 6 C -0.200433 7 C -0.217144 8 H 0.224959 9 H 0.203572 10 H 0.203524 11 H 0.205166 12 H 0.215825 13 C 0.167452 14 C -0.015282 15 C -0.202416 16 C -0.202643 17 C -0.203563 18 C -0.202384 19 C -0.208457 20 H 0.230444 21 H 0.198946 22 H 0.198451 23 H 0.199537 24 H 0.209570 25 H 0.175124 26 O -0.773311 27 H 0.467361 28 O -0.786371 29 H 0.448888 30 H 0.179064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306902 2 C -0.042309 3 C 0.017822 4 C 0.003577 5 C 0.001709 6 C 0.003139 7 C 0.007815 13 C 0.342576 14 C -0.015282 15 C 0.007155 16 C -0.003106 17 C -0.005112 18 C -0.003438 19 C 0.021987 26 O -0.305950 28 O -0.337483 APT charges: 1 1 C 0.455322 2 C -0.069067 3 C -0.053562 4 C -0.018035 5 C -0.033173 6 C -0.009369 7 C -0.070731 8 H 0.063447 9 H 0.026352 10 H 0.030974 11 H 0.030245 12 H 0.041810 13 C 0.503635 14 C -0.027518 15 C -0.055146 16 C -0.023783 17 C -0.031898 18 C -0.010901 19 C -0.066052 20 H 0.069786 21 H 0.023049 22 H 0.027159 23 H 0.027056 24 H 0.038209 25 H -0.061844 26 O -0.675618 27 H 0.324490 28 O -0.671136 29 H 0.272417 30 H -0.056116 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399205 2 C -0.069067 3 C -0.011752 4 C 0.012210 5 C -0.002198 6 C 0.016983 7 C -0.007285 13 C 0.441792 14 C -0.027518 15 C -0.016937 16 C 0.003273 17 C -0.004740 18 C 0.012148 19 C 0.003734 26 O -0.351128 28 O -0.398719 Electronic spatial extent (au): = 3455.9072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4433 Y= -1.3754 Z= 1.4293 Tot= 3.1472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.4635 YY= -89.6118 ZZ= -90.7112 XY= -5.5757 XZ= 5.3369 YZ= 3.8826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5347 YY= 1.3170 ZZ= 0.2176 XY= -5.5757 XZ= 5.3369 YZ= 3.8826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4596 YYY= 10.1976 ZZZ= 2.7462 XYY= -16.9695 XXY= -10.4062 XXZ= 7.7669 XZZ= -5.4483 YZZ= 12.7588 YYZ= 11.3388 XYZ= -2.1301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2634.1706 YYYY= -1441.5455 ZZZZ= -415.2451 XXXY= -36.7805 XXXZ= 124.2372 YYYX= -32.2063 YYYZ= 27.8203 ZZZX= 13.2582 ZZZY= 6.7799 XXYY= -647.9491 XXZZ= -510.8122 YYZZ= -306.3346 XXYZ= 23.4400 YYXZ= -20.1571 ZZXY= -11.3038 N-N= 1.062159638954D+03 E-N=-3.732671762572D+03 KE= 6.865554835117D+02 Exact polarizability: 143.791 -0.265 157.222 34.772 0.436 102.688 Approx polarizability: 126.809 0.287 152.581 37.327 -0.260 113.402 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -1.0217 -0.7078 -0.2446 0.0007 0.0007 0.0009 Low frequencies --- 36.7905 41.6128 56.2572 Diagonal vibrational polarizability: 27.1438837 31.3577218 34.7051978 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 36.7905 41.6128 56.2572 Red. masses -- 4.4661 4.0714 4.1181 Frc consts -- 0.0036 0.0042 0.0077 IR Inten -- 0.1817 0.1853 0.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 -0.02 0.03 0.03 -0.01 -0.02 -0.01 2 6 0.04 0.03 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.01 3 6 0.12 0.04 0.00 -0.07 0.08 0.14 -0.12 0.04 0.11 4 6 0.18 0.00 0.02 -0.02 0.05 0.11 -0.18 0.07 0.17 5 6 0.15 -0.06 0.05 0.12 -0.05 -0.04 -0.12 0.03 0.11 6 6 0.06 -0.07 0.06 0.20 -0.11 -0.15 0.01 -0.03 -0.03 7 6 0.01 -0.03 0.03 0.14 -0.07 -0.12 0.05 -0.06 -0.08 8 1 -0.05 -0.04 0.03 0.19 -0.12 -0.20 0.13 -0.10 -0.17 9 1 0.04 -0.11 0.08 0.30 -0.18 -0.27 0.06 -0.06 -0.08 10 1 0.19 -0.09 0.07 0.17 -0.08 -0.06 -0.16 0.06 0.16 11 1 0.24 0.01 0.02 -0.08 0.10 0.21 -0.27 0.12 0.28 12 1 0.15 0.08 -0.03 -0.17 0.16 0.25 -0.18 0.07 0.17 13 6 0.01 0.05 -0.02 -0.01 0.04 0.04 0.01 -0.02 0.01 14 6 -0.03 0.03 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.01 15 6 0.02 0.09 -0.14 -0.13 0.01 0.06 0.13 0.04 -0.12 16 6 -0.05 0.04 -0.12 -0.16 -0.02 0.02 0.17 0.06 -0.18 17 6 -0.17 -0.06 0.01 -0.08 -0.03 -0.06 0.11 0.03 -0.11 18 6 -0.22 -0.12 0.13 0.02 -0.03 -0.11 -0.01 -0.03 0.03 19 6 -0.15 -0.08 0.11 0.04 0.00 -0.07 -0.05 -0.05 0.09 20 1 -0.18 -0.12 0.20 0.12 0.00 -0.11 -0.13 -0.09 0.18 21 1 -0.31 -0.21 0.24 0.08 -0.04 -0.18 -0.06 -0.06 0.09 22 1 -0.23 -0.10 0.03 -0.10 -0.05 -0.09 0.15 0.05 -0.15 23 1 -0.01 0.09 -0.22 -0.24 -0.02 0.06 0.26 0.11 -0.28 24 1 0.10 0.17 -0.24 -0.19 0.02 0.13 0.18 0.07 -0.18 25 1 0.02 0.08 -0.02 0.00 0.07 0.04 0.03 -0.01 0.00 26 8 0.04 0.03 0.01 0.01 0.02 0.08 0.01 -0.02 0.04 27 1 0.05 0.05 -0.01 0.02 0.03 0.07 0.01 -0.02 0.02 28 8 -0.02 0.04 -0.07 -0.03 0.02 0.01 -0.01 -0.02 -0.04 29 1 -0.02 0.05 -0.07 -0.05 0.01 -0.01 -0.04 -0.04 -0.07 30 1 0.00 0.10 -0.03 -0.03 0.05 0.04 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 85.5939 107.5265 208.9743 Red. masses -- 5.5610 4.7407 4.2000 Frc consts -- 0.0240 0.0323 0.1081 IR Inten -- 1.3475 1.3398 0.4634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.09 -0.08 0.09 0.07 0.01 0.01 0.06 2 6 -0.04 0.01 -0.09 -0.11 0.11 0.11 0.09 -0.05 0.11 3 6 0.04 0.02 -0.09 -0.04 0.09 0.06 0.03 -0.11 0.05 4 6 0.05 0.00 0.00 0.09 0.02 -0.06 -0.05 -0.04 -0.03 5 6 -0.04 -0.03 0.09 0.14 -0.02 -0.11 -0.04 0.07 -0.04 6 6 -0.12 -0.04 0.09 0.04 0.02 -0.03 0.05 0.11 0.00 7 6 -0.12 -0.03 0.00 -0.08 0.08 0.08 0.12 0.04 0.09 8 1 -0.18 -0.04 -0.01 -0.13 0.10 0.12 0.20 0.08 0.13 9 1 -0.19 -0.07 0.16 0.07 -0.01 -0.06 0.08 0.20 -0.02 10 1 -0.04 -0.04 0.17 0.25 -0.08 -0.22 -0.09 0.11 -0.09 11 1 0.12 0.02 0.00 0.16 0.00 -0.12 -0.12 -0.09 -0.08 12 1 0.10 0.05 -0.15 -0.06 0.12 0.09 0.02 -0.20 0.07 13 6 0.08 0.04 0.08 -0.08 -0.09 0.06 0.01 0.00 0.06 14 6 0.04 0.01 0.08 -0.11 -0.11 0.11 0.06 0.04 0.10 15 6 -0.03 0.03 0.08 -0.03 -0.10 0.06 0.00 0.08 0.06 16 6 -0.04 0.01 0.00 0.10 -0.03 -0.06 -0.05 0.04 -0.02 17 6 0.04 -0.03 -0.09 0.15 0.02 -0.12 -0.03 -0.04 -0.05 18 6 0.11 -0.05 -0.08 0.04 -0.01 -0.03 0.04 -0.09 0.00 19 6 0.11 -0.03 0.01 -0.08 -0.08 0.09 0.08 -0.03 0.08 20 1 0.17 -0.04 0.01 -0.14 -0.09 0.13 0.14 -0.07 0.13 21 1 0.17 -0.07 -0.15 0.07 0.02 -0.06 0.06 -0.16 -0.03 22 1 0.04 -0.04 -0.16 0.27 0.08 -0.23 -0.06 -0.07 -0.11 23 1 -0.10 0.02 0.00 0.17 -0.01 -0.12 -0.11 0.08 -0.06 24 1 -0.08 0.06 0.14 -0.05 -0.13 0.09 -0.01 0.16 0.07 25 1 0.22 0.14 0.02 -0.10 -0.16 0.08 -0.05 -0.16 0.09 26 8 0.09 0.01 0.29 0.00 -0.12 -0.08 -0.10 0.09 -0.16 27 1 0.09 0.03 0.17 0.04 -0.07 -0.17 -0.15 0.05 -0.28 28 8 -0.08 0.01 -0.28 0.00 0.11 -0.08 -0.13 -0.11 -0.17 29 1 -0.15 0.06 -0.35 0.01 0.24 -0.08 -0.28 -0.16 -0.31 30 1 -0.21 0.13 -0.02 -0.11 0.16 0.08 -0.03 0.19 0.09 7 8 9 A A A Frequencies -- 230.2438 245.0725 294.9483 Red. masses -- 4.5537 4.9890 4.0902 Frc consts -- 0.1422 0.1765 0.2096 IR Inten -- 0.4886 3.1707 12.0239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 0.00 -0.02 -0.07 0.02 0.02 2 6 -0.11 0.03 0.11 -0.08 0.04 -0.13 -0.01 0.06 -0.04 3 6 -0.16 0.04 0.14 -0.03 0.08 -0.09 0.09 0.10 -0.05 4 6 -0.04 -0.02 0.01 0.03 0.02 0.01 0.10 0.11 0.00 5 6 0.07 -0.08 -0.12 -0.01 -0.07 0.05 0.05 0.12 0.06 6 6 -0.03 -0.02 0.00 -0.07 -0.12 -0.01 0.03 0.07 -0.01 7 6 -0.14 0.04 0.14 -0.11 -0.06 -0.11 0.03 0.07 -0.08 8 1 -0.18 0.06 0.18 -0.18 -0.10 -0.16 0.06 0.05 -0.11 9 1 0.01 -0.03 -0.04 -0.10 -0.19 0.02 0.01 0.01 0.00 10 1 0.21 -0.16 -0.28 0.01 -0.10 0.12 0.02 0.13 0.14 11 1 -0.02 -0.04 -0.02 0.10 0.07 0.05 0.11 0.11 0.00 12 1 -0.21 0.06 0.20 -0.01 0.15 -0.11 0.11 0.17 -0.08 13 6 0.02 -0.02 0.00 0.03 0.00 0.02 -0.07 -0.03 0.02 14 6 0.13 0.04 -0.09 0.10 0.05 0.15 0.00 -0.06 -0.04 15 6 0.16 0.06 -0.13 0.04 0.09 0.11 0.10 -0.09 -0.06 16 6 0.03 -0.01 -0.02 -0.04 0.03 -0.01 0.09 -0.10 0.00 17 6 -0.08 -0.08 0.11 0.01 -0.08 -0.06 0.03 -0.12 0.08 18 6 0.03 -0.04 0.00 0.08 -0.14 0.01 0.04 -0.07 -0.02 19 6 0.16 0.03 -0.12 0.13 -0.07 0.13 0.05 -0.06 -0.09 20 1 0.21 0.04 -0.15 0.21 -0.12 0.20 0.08 -0.05 -0.11 21 1 0.00 -0.07 0.04 0.11 -0.23 -0.03 0.02 -0.02 0.00 22 1 -0.22 -0.16 0.26 -0.02 -0.12 -0.15 -0.02 -0.14 0.17 23 1 0.00 -0.01 0.00 -0.12 0.09 -0.07 0.10 -0.10 0.00 24 1 0.20 0.09 -0.18 0.02 0.19 0.12 0.13 -0.14 -0.10 25 1 0.00 -0.02 0.00 0.05 -0.20 0.01 -0.07 -0.03 0.02 26 8 -0.09 0.04 0.05 -0.11 0.12 -0.18 -0.16 0.02 0.07 27 1 -0.16 -0.03 0.08 -0.20 0.03 -0.12 -0.21 -0.04 0.13 28 8 0.07 0.01 -0.09 0.08 0.09 0.14 -0.17 -0.02 0.09 29 1 0.15 0.17 -0.02 0.14 0.10 0.20 -0.48 -0.37 -0.19 30 1 0.00 0.02 0.00 -0.07 -0.15 0.00 -0.07 0.01 0.02 10 11 12 A A A Frequencies -- 309.1479 340.9849 347.0199 Red. masses -- 1.6695 2.5336 3.7053 Frc consts -- 0.0940 0.1736 0.2629 IR Inten -- 56.8280 64.1700 14.0817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.07 0.07 0.04 0.05 -0.03 -0.14 2 6 0.02 -0.01 0.02 -0.01 0.00 0.01 0.04 -0.02 -0.06 3 6 0.05 -0.02 -0.02 0.02 -0.02 -0.04 -0.05 0.07 0.07 4 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.05 5 6 -0.01 0.04 0.03 -0.04 0.00 0.02 0.10 -0.01 -0.09 6 6 0.03 0.02 -0.01 0.01 -0.02 -0.02 -0.02 0.04 0.02 7 6 0.06 0.00 -0.02 0.01 -0.02 -0.01 -0.08 0.07 0.08 8 1 0.07 0.02 0.00 -0.02 -0.01 0.02 -0.14 0.11 0.16 9 1 0.04 0.03 -0.02 0.03 -0.02 -0.04 -0.05 0.04 0.05 10 1 -0.06 0.06 0.06 -0.07 0.01 0.06 0.20 -0.06 -0.19 11 1 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.07 0.07 0.09 12 1 0.06 -0.04 -0.04 0.03 -0.05 -0.05 -0.09 0.10 0.11 13 6 -0.02 -0.02 -0.01 -0.02 0.01 0.05 0.08 0.07 -0.13 14 6 -0.01 -0.01 -0.01 -0.01 0.00 0.04 0.04 0.01 -0.04 15 6 -0.01 -0.03 0.01 0.06 0.04 -0.04 -0.03 -0.05 0.07 16 6 0.01 -0.02 0.00 0.03 0.02 -0.02 0.00 -0.04 0.04 17 6 0.02 -0.01 -0.01 -0.04 -0.04 0.06 0.09 -0.02 -0.06 18 6 -0.01 -0.01 0.00 0.03 -0.01 -0.02 -0.01 -0.05 0.03 19 6 -0.02 -0.02 0.01 0.07 0.02 -0.05 -0.04 -0.06 0.06 20 1 -0.04 -0.02 0.01 0.12 0.02 -0.08 -0.05 -0.08 0.10 21 1 -0.01 0.00 0.00 0.05 0.00 -0.04 -0.03 -0.05 0.06 22 1 0.04 0.00 -0.02 -0.11 -0.07 0.13 0.16 0.02 -0.15 23 1 0.01 -0.03 0.01 0.03 0.03 -0.04 -0.03 -0.04 0.05 24 1 -0.02 -0.05 0.01 0.09 0.05 -0.07 -0.06 -0.09 0.10 25 1 -0.01 -0.02 -0.01 -0.03 0.00 0.06 0.18 0.11 -0.18 26 8 -0.14 0.04 0.06 0.14 -0.08 -0.06 0.05 0.10 0.00 27 1 -0.25 -0.07 0.19 0.24 0.04 -0.21 0.01 0.04 0.11 28 8 0.04 0.01 -0.08 -0.19 0.02 0.02 -0.19 -0.13 0.05 29 1 0.60 0.49 0.45 0.41 0.36 0.60 0.26 -0.10 0.51 30 1 0.01 0.03 -0.02 -0.10 0.12 0.05 0.14 -0.04 -0.19 13 14 15 A A A Frequencies -- 396.1984 396.6377 415.8561 Red. masses -- 3.4201 3.3672 5.8465 Frc consts -- 0.3163 0.3121 0.5957 IR Inten -- 0.4456 1.1269 5.2904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.18 0.02 2 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.03 0.02 0.10 3 6 0.03 -0.03 -0.04 -0.14 0.08 0.16 -0.05 -0.10 0.01 4 6 -0.04 0.01 0.03 0.14 -0.07 -0.15 -0.06 -0.11 -0.07 5 6 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.13 -0.10 0.00 6 6 0.03 -0.03 -0.04 -0.14 0.08 0.15 -0.01 -0.07 0.02 7 6 -0.03 0.01 0.04 0.15 -0.08 -0.16 0.06 -0.11 0.05 8 1 -0.06 0.02 0.06 0.26 -0.13 -0.28 0.08 -0.14 -0.02 9 1 0.07 -0.04 -0.08 -0.27 0.15 0.30 0.03 0.02 -0.02 10 1 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.17 -0.08 -0.01 11 1 -0.06 0.02 0.06 0.26 -0.14 -0.29 -0.02 -0.13 -0.11 12 1 0.06 -0.06 -0.08 -0.28 0.15 0.31 -0.07 -0.23 0.03 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.19 -0.02 14 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 0.02 -0.12 15 6 -0.14 -0.08 0.17 -0.03 -0.01 0.04 0.05 -0.11 -0.02 16 6 0.15 0.06 -0.15 0.03 0.02 -0.04 0.06 -0.13 0.09 17 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.14 -0.11 0.00 18 6 -0.14 -0.08 0.16 -0.03 -0.01 0.04 0.01 -0.07 -0.03 19 6 0.14 0.06 -0.16 0.04 0.02 -0.04 -0.09 -0.12 -0.04 20 1 0.26 0.11 -0.30 0.07 0.04 -0.08 -0.11 -0.15 0.04 21 1 -0.27 -0.14 0.31 -0.06 -0.03 0.07 -0.03 0.04 0.01 22 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.19 -0.07 0.00 23 1 0.26 0.12 -0.29 0.06 0.04 -0.08 0.00 -0.15 0.14 24 1 -0.27 -0.16 0.32 -0.06 -0.02 0.07 0.07 -0.25 -0.04 25 1 -0.01 0.04 0.01 0.01 0.00 0.00 0.00 0.26 -0.01 26 8 0.00 0.03 0.00 0.01 -0.01 -0.01 0.05 0.24 -0.02 27 1 0.00 0.02 0.02 0.01 -0.01 0.01 0.02 0.21 0.05 28 8 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.03 0.23 0.02 29 1 -0.05 -0.01 -0.05 0.10 0.06 0.11 -0.24 0.09 -0.17 30 1 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.24 0.02 16 17 18 A A A Frequencies -- 476.9027 491.3252 501.7982 Red. masses -- 5.6900 3.8126 1.3880 Frc consts -- 0.7625 0.5423 0.2059 IR Inten -- 1.8815 7.4370 90.4129 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.02 -0.01 -0.08 0.02 -0.02 0.01 2 6 0.12 -0.05 -0.09 -0.02 0.00 0.03 0.00 0.00 -0.02 3 6 0.06 -0.05 -0.06 -0.07 0.03 0.09 -0.02 0.02 0.01 4 6 -0.15 0.06 0.14 0.11 -0.07 -0.12 0.03 -0.01 -0.02 5 6 0.15 -0.10 -0.19 -0.13 0.07 0.14 -0.02 0.01 0.03 6 6 -0.12 0.07 0.16 0.11 -0.05 -0.12 0.02 -0.01 -0.03 7 6 0.08 -0.04 -0.04 -0.07 0.04 0.09 -0.03 0.01 0.01 8 1 -0.08 0.04 0.13 0.06 -0.03 -0.05 -0.02 0.00 -0.01 9 1 -0.16 0.11 0.20 0.12 -0.05 -0.13 0.00 -0.02 -0.01 10 1 0.11 -0.08 -0.15 -0.06 0.03 0.05 0.00 0.00 0.02 11 1 -0.19 0.08 0.19 0.10 -0.07 -0.13 0.02 0.00 -0.01 12 1 -0.10 0.00 0.12 0.06 -0.05 -0.05 0.00 0.02 -0.01 13 6 -0.01 0.03 0.03 0.02 0.01 -0.08 0.01 0.02 0.02 14 6 -0.12 -0.05 0.10 -0.02 -0.01 0.04 0.00 0.00 -0.03 15 6 -0.06 -0.05 0.06 -0.06 -0.02 0.08 -0.03 -0.03 0.03 16 6 0.14 0.05 -0.15 0.09 0.06 -0.11 0.05 0.01 -0.04 17 6 -0.16 -0.09 0.20 -0.12 -0.05 0.13 -0.03 -0.03 0.05 18 6 0.12 0.06 -0.16 0.10 0.04 -0.11 0.03 0.02 -0.05 19 6 -0.08 -0.04 0.05 -0.06 -0.03 0.09 -0.04 -0.02 0.02 20 1 0.07 0.04 -0.14 0.06 0.02 -0.05 -0.03 -0.01 0.00 21 1 0.16 0.11 -0.21 0.11 0.04 -0.12 0.00 0.02 -0.01 22 1 -0.10 -0.06 0.15 -0.05 -0.02 0.04 0.00 -0.01 0.03 23 1 0.19 0.07 -0.19 0.08 0.06 -0.12 0.02 -0.01 -0.01 24 1 0.11 0.01 -0.13 0.06 0.05 -0.05 -0.01 -0.04 0.00 25 1 0.01 0.01 0.02 0.10 0.01 -0.12 0.02 0.04 0.01 26 8 -0.02 0.06 -0.02 0.02 0.02 -0.04 -0.01 0.04 0.06 27 1 -0.04 -0.01 0.26 0.03 -0.10 0.72 -0.06 0.16 -0.96 28 8 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.02 -0.04 0.00 29 1 -0.04 0.03 -0.07 -0.02 -0.11 0.00 0.07 0.01 0.04 30 1 -0.03 0.02 0.00 0.10 -0.01 -0.11 0.02 -0.03 0.01 19 20 21 A A A Frequencies -- 528.5437 561.5074 604.9227 Red. masses -- 4.0613 5.6625 3.6886 Frc consts -- 0.6685 1.0519 0.7953 IR Inten -- 41.0617 1.7273 34.4140 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.23 0.01 0.03 -0.07 0.09 -0.01 -0.04 2 6 0.00 0.00 -0.10 0.24 -0.14 -0.24 -0.14 0.13 0.18 3 6 -0.05 0.06 -0.03 -0.08 0.02 0.11 0.02 0.02 -0.07 4 6 0.04 0.02 -0.01 0.05 -0.06 -0.06 -0.04 0.05 0.00 5 6 0.01 0.00 0.04 -0.05 0.02 0.04 -0.02 -0.04 -0.01 6 6 0.00 -0.03 -0.02 0.08 -0.02 -0.06 -0.04 -0.01 0.04 7 6 -0.08 0.05 -0.04 -0.07 0.05 0.12 0.03 -0.04 -0.03 8 1 -0.14 0.04 -0.04 -0.11 0.08 0.18 0.10 -0.12 -0.18 9 1 -0.07 -0.06 0.05 -0.15 0.12 0.20 0.19 -0.10 -0.21 10 1 0.04 -0.02 0.04 0.03 -0.02 -0.08 0.00 -0.06 0.01 11 1 0.03 0.07 0.08 -0.20 0.06 0.19 0.23 -0.05 -0.22 12 1 -0.06 0.13 -0.03 -0.11 0.02 0.15 0.11 -0.06 -0.17 13 6 0.05 0.06 0.23 -0.01 0.02 0.04 0.10 0.01 -0.03 14 6 -0.02 -0.02 -0.07 -0.23 -0.13 0.25 -0.14 -0.13 0.19 15 6 -0.04 -0.05 -0.05 0.08 0.01 -0.11 0.02 -0.03 -0.07 16 6 0.02 -0.02 0.01 -0.06 -0.06 0.06 -0.04 -0.05 0.00 17 6 0.02 0.01 0.02 0.04 0.02 -0.05 -0.02 0.04 -0.01 18 6 -0.01 0.02 0.00 -0.08 -0.02 0.06 -0.04 0.02 0.04 19 6 -0.06 -0.04 -0.05 0.07 0.05 -0.12 0.03 0.04 -0.03 20 1 -0.12 -0.02 -0.06 0.12 0.09 -0.20 0.10 0.12 -0.20 21 1 -0.05 0.07 0.04 0.15 0.10 -0.21 0.18 0.10 -0.22 22 1 0.03 0.02 0.04 -0.03 -0.01 0.07 0.00 0.06 0.01 23 1 0.04 -0.06 0.06 0.20 0.06 -0.21 0.23 0.03 -0.23 24 1 -0.05 -0.11 -0.04 0.12 0.03 -0.16 0.11 0.05 -0.18 25 1 -0.23 0.08 0.37 0.09 -0.05 -0.01 0.22 0.00 -0.08 26 8 0.08 0.15 -0.12 -0.04 0.04 0.02 0.03 0.13 0.00 27 1 0.05 0.03 0.43 -0.09 0.03 -0.17 -0.10 0.03 -0.08 28 8 0.04 -0.17 -0.08 0.04 0.07 0.01 0.01 -0.12 0.00 29 1 0.12 0.14 -0.03 -0.01 0.03 -0.03 0.07 -0.18 0.06 30 1 -0.25 -0.07 0.37 -0.05 -0.02 -0.04 0.20 0.00 -0.08 22 23 24 A A A Frequencies -- 631.7179 632.0821 633.6457 Red. masses -- 6.3827 5.5988 6.0163 Frc consts -- 1.5007 1.3179 1.4232 IR Inten -- 0.0779 6.6258 5.3622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.10 -0.06 0.08 0.08 -0.01 2 6 0.08 -0.06 0.07 -0.15 -0.08 0.02 0.06 0.11 -0.05 3 6 0.21 0.08 0.16 -0.01 -0.10 0.02 -0.14 0.02 -0.12 4 6 0.02 0.28 -0.12 0.03 -0.13 0.12 -0.04 -0.09 -0.01 5 6 -0.07 0.06 -0.09 0.10 0.10 0.04 -0.04 -0.12 0.03 6 6 -0.23 -0.08 -0.18 0.02 0.08 0.01 0.15 -0.01 0.12 7 6 -0.03 -0.25 0.11 -0.02 0.09 -0.09 0.05 0.09 0.01 8 1 0.06 -0.18 0.20 0.11 0.11 -0.10 -0.11 0.02 -0.06 9 1 -0.21 0.07 -0.20 0.07 -0.12 -0.05 0.11 0.05 0.16 10 1 0.12 -0.12 0.18 0.05 0.15 -0.06 -0.12 -0.05 -0.09 11 1 -0.12 0.23 -0.17 0.04 -0.22 -0.03 0.06 0.02 0.11 12 1 0.17 -0.05 0.19 0.08 0.02 -0.07 -0.17 0.00 -0.09 13 6 0.01 -0.01 0.02 -0.10 0.11 -0.07 0.09 -0.09 0.01 14 6 -0.03 -0.04 -0.04 -0.19 0.07 0.02 0.05 -0.14 -0.08 15 6 -0.12 0.04 -0.09 -0.06 0.14 -0.02 -0.21 -0.01 -0.18 16 6 -0.01 0.15 0.06 0.03 0.22 0.16 -0.05 0.17 0.01 17 6 0.03 0.04 0.05 0.13 -0.10 0.07 -0.02 0.15 0.05 18 6 0.13 -0.04 0.10 0.08 -0.12 0.06 0.22 -0.01 0.18 19 6 0.01 -0.14 -0.05 -0.03 -0.18 -0.13 0.05 -0.17 -0.02 20 1 -0.06 -0.10 -0.10 0.09 -0.18 -0.16 -0.14 -0.07 -0.10 21 1 0.12 0.03 0.12 0.14 0.15 -0.02 0.18 -0.03 0.23 22 1 -0.08 -0.06 -0.09 0.01 -0.20 -0.11 -0.17 0.02 -0.13 23 1 0.06 0.11 0.10 0.09 0.31 -0.01 0.10 0.03 0.17 24 1 -0.12 -0.04 -0.10 0.04 -0.04 -0.13 -0.24 -0.02 -0.15 25 1 -0.01 -0.01 0.03 -0.06 0.18 -0.09 0.10 -0.14 0.00 26 8 -0.01 0.00 -0.01 0.05 0.01 -0.02 -0.07 -0.03 0.02 27 1 -0.02 -0.01 -0.01 0.17 0.13 -0.06 -0.18 -0.12 -0.02 28 8 0.01 -0.01 0.01 0.08 -0.04 -0.01 -0.08 0.05 0.01 29 1 0.02 0.00 0.01 0.03 0.07 -0.08 -0.05 -0.10 0.07 30 1 0.00 0.01 0.01 -0.03 -0.18 -0.09 0.09 0.14 -0.01 25 26 27 A A A Frequencies -- 666.1396 735.3082 742.8687 Red. masses -- 5.9670 1.1982 1.2809 Frc consts -- 1.5601 0.3817 0.4165 IR Inten -- 13.7138 11.9286 117.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 0.07 -0.01 0.00 0.02 0.00 0.01 0.02 2 6 0.13 0.17 -0.01 -0.03 0.02 0.03 0.05 -0.02 -0.05 3 6 -0.07 0.14 -0.13 0.02 -0.01 -0.02 -0.02 0.01 0.02 4 6 -0.05 0.11 -0.12 0.03 -0.02 -0.03 -0.03 0.02 0.03 5 6 -0.12 -0.17 -0.02 0.02 -0.01 -0.02 -0.02 0.01 0.02 6 6 0.07 -0.08 0.09 0.02 -0.01 -0.03 -0.03 0.01 0.03 7 6 0.07 -0.03 0.08 0.01 -0.01 -0.02 -0.01 0.00 0.01 8 1 -0.13 -0.12 0.00 -0.15 0.08 0.17 0.14 -0.08 -0.16 9 1 0.08 0.12 0.09 -0.19 0.09 0.20 0.18 -0.09 -0.19 10 1 -0.10 -0.19 0.01 -0.26 0.14 0.29 0.28 -0.15 -0.31 11 1 0.11 0.25 0.03 -0.19 0.10 0.21 0.19 -0.09 -0.20 12 1 -0.13 0.00 -0.07 -0.18 0.10 0.20 0.18 -0.10 -0.20 13 6 -0.14 0.04 -0.06 0.01 0.00 -0.02 0.00 -0.01 0.02 14 6 -0.11 0.14 0.01 0.03 0.01 -0.04 0.05 0.02 -0.05 15 6 0.07 0.12 0.10 -0.02 -0.01 0.02 -0.02 -0.01 0.02 16 6 0.05 0.10 0.10 -0.03 -0.02 0.03 -0.03 -0.02 0.03 17 6 0.10 -0.15 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.02 18 6 -0.07 -0.07 -0.08 -0.02 -0.01 0.03 -0.02 -0.01 0.03 19 6 -0.06 -0.02 -0.07 -0.01 0.00 0.02 -0.01 0.00 0.02 20 1 0.11 -0.10 0.00 0.15 0.07 -0.17 0.13 0.07 -0.16 21 1 -0.07 0.10 -0.08 0.19 0.08 -0.21 0.17 0.08 -0.19 22 1 0.08 -0.16 0.00 0.26 0.13 -0.31 0.28 0.14 -0.32 23 1 -0.09 0.22 -0.04 0.19 0.09 -0.22 0.18 0.08 -0.21 24 1 0.11 0.00 0.06 0.18 0.09 -0.21 0.17 0.09 -0.20 25 1 -0.27 0.07 0.00 -0.02 0.01 -0.01 -0.06 0.00 0.04 26 8 -0.05 -0.14 0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 27 1 0.10 -0.01 0.08 0.00 0.00 -0.01 0.00 -0.01 -0.02 28 8 0.03 -0.14 -0.04 0.00 0.00 0.00 -0.01 0.02 0.00 29 1 0.09 -0.09 0.02 -0.02 0.00 -0.01 0.00 0.04 0.01 30 1 0.30 0.08 0.00 0.02 0.01 0.01 -0.06 0.01 0.04 28 29 30 A A A Frequencies -- 837.0773 838.9033 856.3680 Red. masses -- 1.2490 1.2448 4.0132 Frc consts -- 0.5157 0.5161 1.7341 IR Inten -- 0.2552 0.0142 24.5752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.15 0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 3 6 0.01 0.00 -0.02 0.05 -0.03 -0.06 0.00 -0.04 0.03 4 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 0.01 -0.07 0.05 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 0.03 0.00 6 6 0.00 0.01 0.01 -0.04 0.02 0.05 -0.08 -0.01 -0.07 7 6 -0.01 0.00 0.02 -0.04 0.02 0.05 -0.06 0.01 -0.05 8 1 0.06 -0.03 -0.06 0.26 -0.14 -0.29 -0.04 0.01 -0.06 9 1 0.08 -0.03 -0.07 0.33 -0.17 -0.35 -0.14 -0.11 -0.01 10 1 0.01 -0.01 -0.01 0.06 -0.03 -0.07 -0.02 0.05 0.08 11 1 -0.04 0.03 0.05 -0.24 0.13 0.26 -0.04 -0.12 -0.01 12 1 -0.09 0.05 0.10 -0.37 0.20 0.41 0.04 -0.04 -0.01 13 6 0.01 0.00 0.00 0.01 0.00 0.00 0.24 -0.15 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 15 6 -0.05 -0.02 0.06 0.01 0.01 -0.01 0.02 0.08 0.04 16 6 -0.04 -0.02 0.05 0.01 0.01 -0.01 0.03 0.14 0.09 17 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.05 -0.08 0.03 18 6 0.04 0.02 -0.06 -0.02 0.00 0.01 -0.16 0.02 -0.13 19 6 0.03 0.02 -0.05 -0.01 -0.01 0.01 -0.10 -0.02 -0.11 20 1 -0.26 -0.13 0.31 0.05 0.03 -0.08 -0.11 -0.04 -0.09 21 1 -0.32 -0.14 0.37 0.07 0.04 -0.09 -0.23 0.23 -0.07 22 1 -0.05 -0.03 0.07 0.02 0.01 -0.02 0.13 -0.03 -0.02 23 1 0.25 0.13 -0.29 -0.07 -0.02 0.07 -0.11 0.21 0.03 24 1 0.36 0.18 -0.40 -0.07 -0.04 0.08 0.00 0.03 0.07 25 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.29 -0.33 0.07 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 27 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.30 -0.26 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 0.00 29 1 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.20 0.11 30 1 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.08 0.19 0.05 31 32 33 A A A Frequencies -- 870.5606 873.3727 876.5779 Red. masses -- 1.3309 1.3290 2.3941 Frc consts -- 0.5943 0.5973 1.0839 IR Inten -- 3.8506 1.6701 8.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.04 0.03 0.02 0.16 0.10 0.09 2 6 0.01 0.01 0.00 0.01 0.01 0.01 0.03 0.03 0.00 3 6 0.01 -0.02 -0.01 0.04 -0.03 -0.04 -0.03 -0.02 0.05 4 6 0.00 -0.02 0.02 -0.02 -0.01 0.04 0.04 -0.10 0.02 5 6 -0.01 0.02 0.02 -0.05 0.04 0.07 0.06 0.02 -0.02 6 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.05 -0.12 -0.01 -0.06 7 6 -0.01 0.00 -0.03 0.01 -0.01 -0.05 -0.08 0.03 -0.06 8 1 -0.10 0.05 0.07 -0.29 0.15 0.28 0.07 -0.06 -0.25 9 1 -0.05 -0.04 0.00 -0.09 -0.02 0.03 -0.08 -0.19 -0.11 10 1 0.12 -0.05 -0.10 0.30 -0.14 -0.30 -0.03 0.06 0.12 11 1 0.03 -0.06 -0.04 0.20 -0.15 -0.22 -0.31 0.01 0.29 12 1 -0.08 0.04 0.10 -0.35 0.17 0.39 0.25 -0.15 -0.25 13 6 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.08 0.05 -0.06 14 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 15 6 -0.05 -0.03 0.06 0.02 0.01 -0.02 0.01 -0.01 -0.02 16 6 0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.03 -0.05 0.00 17 6 0.06 0.03 -0.07 -0.02 0.00 0.02 -0.02 0.02 -0.01 18 6 -0.01 -0.01 0.03 0.02 0.00 -0.01 0.07 0.00 0.02 19 6 -0.02 -0.01 0.04 0.01 0.00 0.00 0.03 0.01 0.04 20 1 0.25 0.12 -0.30 -0.06 -0.04 0.11 0.03 0.00 0.07 21 1 0.08 0.02 -0.07 -0.01 -0.03 0.03 0.03 -0.10 0.07 22 1 -0.30 -0.14 0.33 0.04 0.03 -0.06 -0.09 -0.02 0.06 23 1 -0.22 -0.12 0.25 0.15 0.06 -0.16 0.24 0.04 -0.25 24 1 0.38 0.18 -0.43 -0.17 -0.08 0.19 -0.14 -0.07 0.15 25 1 -0.05 0.02 0.00 -0.04 0.02 -0.01 -0.21 0.10 0.00 26 8 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.04 0.02 27 1 0.00 0.00 0.00 0.01 0.01 0.02 0.06 0.05 0.03 28 8 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 29 1 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.05 0.02 30 1 0.08 0.06 0.02 0.10 0.06 0.00 0.31 0.21 0.02 34 35 36 A A A Frequencies -- 889.2322 892.1293 895.5617 Red. masses -- 1.2593 1.2665 1.1634 Frc consts -- 0.5867 0.5939 0.5498 IR Inten -- 0.7937 1.6728 0.5613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 2 6 0.00 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.02 -0.01 0.04 -0.01 -0.06 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 -0.04 0.01 0.04 0.00 0.00 0.00 6 6 0.02 0.00 0.02 0.00 0.01 0.03 -0.01 0.00 0.00 7 6 0.01 0.00 0.02 0.06 -0.03 -0.05 0.00 0.00 -0.01 8 1 0.04 -0.01 -0.01 -0.19 0.11 0.24 -0.04 0.02 0.04 9 1 0.04 0.02 0.00 0.01 0.03 0.02 0.04 -0.03 -0.05 10 1 -0.06 0.02 0.05 0.35 -0.19 -0.39 -0.02 0.01 0.02 11 1 0.06 0.00 -0.06 -0.42 0.24 0.46 0.00 0.00 0.00 12 1 -0.02 0.02 0.02 0.19 -0.10 -0.22 0.01 -0.01 -0.01 13 6 0.02 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 0.04 0.02 -0.04 0.01 0.00 0.00 0.02 0.01 -0.02 15 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.02 0.03 16 6 -0.03 -0.01 0.05 0.00 0.01 0.01 0.02 0.01 -0.03 17 6 0.04 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.04 -0.02 0.05 19 6 -0.06 -0.02 0.05 -0.01 0.00 0.00 0.04 0.02 -0.05 20 1 0.13 0.07 -0.18 0.00 0.00 -0.02 -0.40 -0.21 0.51 21 1 0.09 0.07 -0.13 -0.01 0.02 -0.01 0.42 0.20 -0.49 22 1 -0.39 -0.20 0.45 -0.02 -0.02 0.03 -0.14 -0.07 0.16 23 1 0.39 0.21 -0.45 0.03 0.03 -0.04 0.01 0.00 -0.01 24 1 -0.17 -0.08 0.20 -0.02 0.00 0.02 0.04 0.02 -0.04 25 1 0.03 -0.01 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 26 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 27 1 -0.02 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 28 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 30 1 -0.07 -0.04 0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 895.8792 1023.0337 1023.8146 Red. masses -- 1.1376 6.2187 6.2217 Frc consts -- 0.5380 3.8347 3.8424 IR Inten -- 0.1232 1.2454 0.5119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 -0.01 2 6 -0.02 0.01 0.03 0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 -0.03 -0.29 0.02 -0.27 0.01 0.00 0.01 4 6 -0.02 0.01 0.02 0.02 -0.06 0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.21 0.31 0.05 -0.01 -0.01 0.00 6 6 0.04 -0.02 -0.05 -0.04 0.01 -0.05 0.00 0.00 0.00 7 6 -0.03 0.02 0.03 0.07 -0.32 0.23 0.00 0.01 -0.01 8 1 0.37 -0.20 -0.43 0.13 -0.32 0.24 -0.02 0.01 -0.01 9 1 -0.44 0.23 0.48 -0.04 0.06 -0.03 0.00 0.00 0.00 10 1 0.22 -0.12 -0.24 0.21 0.32 0.04 -0.01 -0.01 -0.01 11 1 -0.07 0.04 0.07 0.03 -0.02 0.06 -0.01 0.00 0.00 12 1 -0.02 0.01 0.02 -0.26 0.06 -0.32 0.02 -0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.30 0.02 0.26 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.04 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.21 0.31 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.05 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.33 -0.22 20 1 -0.04 -0.02 0.05 0.00 -0.01 -0.01 -0.11 -0.32 -0.25 21 1 0.04 0.02 -0.05 0.00 0.00 -0.01 0.03 0.06 0.03 22 1 -0.02 -0.01 0.02 -0.01 0.01 0.00 -0.21 0.33 -0.04 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.05 24 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.28 0.06 0.30 25 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.05 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 28 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 29 1 0.01 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 30 1 0.01 0.00 0.00 -0.04 -0.04 0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1039.5680 1064.7063 1068.5089 Red. masses -- 3.1701 2.6797 2.1824 Frc consts -- 2.0185 1.7897 1.4681 IR Inten -- 7.0303 15.3121 10.8976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.26 -0.10 0.08 0.01 -0.03 0.00 0.04 2 6 0.02 -0.06 -0.03 0.03 0.04 -0.01 0.01 0.00 0.00 3 6 -0.03 0.00 -0.01 0.01 0.07 -0.02 0.00 0.03 -0.01 4 6 -0.01 0.07 -0.03 0.07 -0.13 0.13 0.03 -0.04 0.05 5 6 0.03 0.00 0.01 -0.08 -0.11 -0.03 -0.03 -0.05 -0.01 6 6 0.01 -0.01 0.03 -0.10 0.06 -0.12 -0.04 0.03 -0.05 7 6 -0.02 0.02 -0.01 0.05 0.01 0.05 0.02 0.01 0.02 8 1 0.03 0.00 -0.05 0.27 0.13 0.16 0.13 0.07 0.08 9 1 0.01 -0.10 0.02 -0.03 0.40 -0.21 -0.01 0.16 -0.09 10 1 0.06 -0.03 0.10 -0.12 -0.10 -0.07 -0.03 -0.05 0.00 11 1 0.03 0.08 -0.05 0.30 0.00 0.27 0.14 0.03 0.12 12 1 0.00 -0.08 -0.05 0.11 0.36 -0.11 0.03 0.14 -0.05 13 6 0.07 -0.05 -0.27 0.00 -0.02 -0.03 0.05 0.00 -0.03 14 6 -0.02 -0.06 0.03 0.02 -0.02 0.00 -0.01 0.02 0.00 15 6 0.03 0.00 0.02 0.00 -0.03 -0.01 0.01 0.07 0.03 16 6 0.01 0.07 0.03 0.04 0.06 0.06 -0.08 -0.10 -0.11 17 6 -0.03 0.01 -0.01 -0.03 0.05 -0.01 0.07 -0.11 0.02 18 6 -0.01 -0.01 -0.03 -0.05 -0.03 -0.06 0.10 0.06 0.12 19 6 0.01 0.01 0.00 0.03 -0.01 0.02 -0.06 0.01 -0.05 20 1 -0.04 -0.01 0.05 0.13 -0.06 0.07 -0.32 0.15 -0.18 21 1 -0.02 -0.09 -0.02 -0.03 -0.17 -0.10 0.04 0.40 0.19 22 1 -0.06 -0.02 -0.08 -0.05 0.05 -0.02 0.08 -0.12 0.02 23 1 -0.02 0.08 0.04 0.15 0.00 0.12 -0.34 0.06 -0.28 24 1 0.01 -0.08 0.05 0.04 -0.16 -0.05 -0.07 0.35 0.11 25 1 0.08 0.02 -0.27 0.08 -0.03 -0.07 0.10 -0.02 -0.06 26 8 0.04 0.04 0.03 0.01 0.01 0.00 0.00 -0.01 0.00 27 1 -0.22 -0.17 -0.03 -0.02 -0.01 0.01 -0.07 -0.07 -0.01 28 8 -0.05 0.02 0.01 0.04 -0.08 0.03 0.00 -0.01 0.01 29 1 -0.24 0.63 -0.25 -0.03 0.14 -0.07 -0.05 0.13 -0.05 30 1 0.09 -0.06 0.19 -0.09 0.05 0.00 -0.04 -0.02 0.04 43 44 45 A A A Frequencies -- 1082.7145 1105.9947 1128.8555 Red. masses -- 3.4134 2.7279 1.7249 Frc consts -- 2.3576 1.9660 1.2950 IR Inten -- 68.6555 56.1908 3.1489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.27 0.00 -0.01 -0.02 0.03 0.05 -0.06 0.03 2 6 0.05 0.07 -0.03 -0.01 0.00 0.01 -0.03 0.03 -0.03 3 6 0.05 -0.03 0.07 0.00 0.00 0.00 0.08 0.06 0.04 4 6 -0.05 -0.03 -0.03 0.00 0.01 0.00 0.00 -0.07 0.04 5 6 0.03 0.08 -0.02 0.00 -0.01 0.00 -0.05 0.04 -0.06 6 6 0.05 -0.03 0.07 0.00 0.00 0.00 0.06 0.02 0.04 7 6 -0.05 -0.03 -0.03 0.00 0.01 0.00 -0.03 -0.10 0.02 8 1 -0.37 -0.21 -0.22 0.04 0.03 0.03 -0.33 -0.28 -0.16 9 1 0.03 -0.19 0.10 -0.01 -0.01 0.00 0.12 0.27 -0.01 10 1 -0.07 0.17 -0.14 0.02 -0.02 0.02 -0.26 0.24 -0.37 11 1 -0.31 -0.20 -0.21 0.01 0.02 0.01 -0.16 -0.18 -0.06 12 1 0.05 -0.15 0.07 -0.01 -0.02 0.00 0.17 0.41 -0.04 13 6 0.04 -0.02 -0.04 0.16 0.19 -0.01 0.05 0.05 -0.02 14 6 0.03 -0.01 -0.01 -0.02 0.08 0.05 -0.03 0.00 0.00 15 6 -0.01 0.01 0.00 -0.08 0.03 -0.06 0.02 -0.02 0.01 16 6 -0.01 0.00 -0.01 0.02 -0.09 -0.03 0.00 0.01 0.01 17 6 0.02 -0.02 0.01 0.03 0.05 0.05 -0.02 -0.01 -0.01 18 6 -0.01 0.01 0.00 -0.05 0.01 -0.04 0.02 -0.01 0.01 19 6 -0.01 -0.01 -0.01 0.03 -0.08 -0.01 0.00 0.03 0.01 20 1 -0.06 0.03 -0.05 0.37 -0.29 0.19 -0.06 0.05 -0.01 21 1 -0.01 0.09 0.01 -0.09 0.13 -0.01 0.04 -0.09 0.00 22 1 0.02 -0.01 0.03 0.25 0.25 0.32 -0.07 -0.06 -0.09 23 1 -0.03 0.02 -0.04 0.24 -0.25 0.12 -0.03 0.03 -0.01 24 1 -0.02 0.07 0.01 -0.15 0.21 -0.01 0.04 -0.12 0.00 25 1 0.25 -0.11 -0.14 0.22 0.15 -0.05 -0.08 0.13 0.05 26 8 -0.01 -0.01 0.00 -0.09 -0.14 -0.03 -0.02 -0.03 -0.01 27 1 -0.06 -0.06 0.03 0.00 -0.07 -0.01 -0.05 -0.06 -0.02 28 8 0.10 -0.19 0.06 -0.01 -0.01 0.01 -0.03 0.03 -0.01 29 1 -0.01 0.19 -0.11 -0.07 0.18 -0.08 -0.01 0.01 0.01 30 1 -0.12 0.27 -0.02 -0.08 -0.07 0.07 -0.07 -0.14 0.09 46 47 48 A A A Frequencies -- 1139.5201 1214.4818 1215.3918 Red. masses -- 2.0492 1.0692 1.0699 Frc consts -- 1.5677 0.9292 0.9311 IR Inten -- 21.2293 0.8140 0.1788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 5 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.03 0.04 6 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 7 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.14 0.12 0.08 0.01 0.00 0.00 -0.17 -0.09 -0.11 9 1 -0.05 -0.11 0.01 0.00 -0.01 0.00 0.12 0.49 -0.13 10 1 0.10 -0.09 0.14 -0.01 0.01 -0.01 0.35 -0.33 0.48 11 1 0.04 0.06 0.02 0.01 0.00 0.01 -0.33 -0.21 -0.21 12 1 -0.07 -0.18 0.03 0.00 -0.01 0.00 0.02 0.10 -0.03 13 6 0.13 0.13 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.04 0.00 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 15 6 0.06 -0.06 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.05 0.03 0.02 -0.02 0.01 0.00 0.00 0.00 17 6 -0.04 -0.03 -0.05 -0.03 -0.03 -0.04 0.00 0.00 0.00 18 6 0.05 -0.02 0.04 0.00 0.04 0.01 0.00 0.00 0.00 19 6 -0.03 0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.28 0.23 -0.12 0.19 -0.10 0.11 0.00 0.00 0.00 21 1 0.11 -0.27 -0.02 -0.10 0.49 0.12 0.00 0.01 0.00 22 1 -0.25 -0.21 -0.30 -0.37 -0.33 -0.46 -0.01 -0.01 -0.01 23 1 -0.10 0.12 -0.04 0.33 -0.21 0.20 0.01 -0.01 0.01 24 1 0.14 -0.43 -0.05 -0.02 0.11 0.03 0.00 0.00 0.00 25 1 0.13 0.21 0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 26 8 -0.07 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.03 -0.07 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 28 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 30 1 -0.20 0.01 0.06 -0.03 0.01 0.01 0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 1227.4198 1228.9993 1231.5362 Red. masses -- 1.1422 1.1311 1.1703 Frc consts -- 1.0139 1.0066 1.0458 IR Inten -- 14.4670 2.1565 13.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 0.02 0.00 2 6 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.03 -0.01 3 6 0.00 0.00 0.00 0.01 0.05 -0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 7 6 0.01 0.01 0.01 0.03 0.02 0.02 0.01 0.00 0.01 8 1 0.08 0.04 0.04 0.38 0.22 0.23 0.01 -0.01 -0.01 9 1 -0.01 -0.05 0.01 -0.08 -0.35 0.10 0.00 0.04 -0.01 10 1 0.02 -0.02 0.02 0.02 -0.03 0.03 0.02 -0.02 0.03 11 1 -0.06 -0.04 -0.04 -0.38 -0.23 -0.25 0.02 0.01 0.02 12 1 0.01 0.02 0.00 0.13 0.51 -0.13 -0.03 -0.15 0.05 13 6 0.02 -0.02 -0.04 0.00 0.00 -0.01 0.02 0.00 -0.09 14 6 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.00 15 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 16 6 -0.03 0.01 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.04 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 19 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.40 -0.22 0.23 -0.07 0.04 -0.04 -0.11 0.06 -0.07 21 1 -0.06 0.30 0.08 0.01 -0.04 -0.01 0.02 -0.16 -0.04 22 1 0.05 0.05 0.06 0.00 -0.01 -0.01 0.03 0.02 0.03 23 1 -0.36 0.21 -0.22 0.06 -0.03 0.04 0.14 -0.08 0.10 24 1 0.09 -0.39 -0.09 -0.02 0.10 0.02 -0.08 0.38 0.11 25 1 -0.18 0.05 0.06 -0.01 0.00 -0.01 -0.37 0.22 0.09 26 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 27 1 -0.12 -0.11 -0.02 0.03 0.03 0.00 -0.09 -0.07 -0.03 28 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 29 1 0.07 -0.20 0.08 0.01 -0.04 0.01 0.13 -0.35 0.15 30 1 -0.27 0.05 0.12 -0.02 0.07 0.02 -0.53 0.03 0.25 52 53 54 A A A Frequencies -- 1251.4540 1253.6566 1282.9909 Red. masses -- 2.2591 2.1234 1.1668 Frc consts -- 2.0846 1.9662 1.1316 IR Inten -- 55.3439 17.0936 33.5110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 -0.09 -0.05 -0.01 0.02 -0.06 2 6 -0.03 -0.06 -0.01 0.12 0.21 0.02 -0.01 -0.03 0.01 3 6 -0.01 -0.01 -0.01 0.03 0.03 0.01 -0.01 -0.01 0.00 4 6 0.00 0.02 -0.01 -0.01 -0.07 0.02 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.06 -0.04 -0.04 0.01 0.00 0.00 7 6 -0.01 -0.01 0.00 0.04 0.04 0.02 0.00 0.00 0.00 8 1 0.02 0.01 0.01 -0.02 0.01 -0.02 0.00 0.01 0.00 9 1 0.03 0.06 0.00 -0.14 -0.34 0.03 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 11 1 0.05 0.05 0.02 -0.24 -0.22 -0.11 0.03 0.03 0.01 12 1 0.01 0.09 -0.03 -0.04 -0.28 0.10 0.01 0.08 -0.03 13 6 0.04 -0.10 0.00 -0.01 -0.04 0.02 0.01 -0.02 0.05 14 6 -0.14 0.21 -0.04 -0.04 0.05 -0.02 -0.02 -0.04 -0.03 15 6 -0.03 0.05 0.00 -0.01 0.02 0.00 0.02 0.00 0.01 16 6 0.02 -0.08 -0.02 0.01 -0.02 0.00 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.07 -0.04 0.04 0.02 -0.01 0.01 0.00 0.01 0.00 19 6 -0.04 0.05 -0.02 -0.01 0.01 0.00 0.01 0.01 0.01 20 1 0.10 -0.02 0.06 0.05 -0.02 0.03 0.11 -0.05 0.07 21 1 0.16 -0.43 -0.04 0.04 -0.11 -0.01 0.01 -0.04 -0.01 22 1 0.01 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.26 -0.24 0.13 0.06 -0.06 0.03 -0.05 0.04 -0.02 24 1 0.01 -0.16 -0.06 0.00 -0.01 -0.01 -0.03 0.21 0.06 25 1 0.12 -0.30 -0.03 -0.05 -0.02 0.04 -0.27 0.55 0.19 26 8 0.06 0.02 0.01 0.03 0.02 0.00 0.03 -0.01 -0.02 27 1 -0.37 -0.35 -0.03 -0.16 -0.14 -0.03 -0.37 -0.35 -0.05 28 8 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.02 0.02 29 1 0.05 -0.19 0.07 -0.11 0.31 -0.11 -0.10 0.24 -0.11 30 1 -0.03 0.24 0.03 -0.12 -0.58 -0.01 0.30 0.13 -0.21 55 56 57 A A A Frequencies -- 1345.1199 1361.6033 1373.5455 Red. masses -- 1.5548 1.2564 1.2617 Frc consts -- 1.6574 1.3724 1.4024 IR Inten -- 29.5213 13.8265 26.0503 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.10 -0.04 -0.02 0.01 0.07 0.02 0.01 -0.03 2 6 -0.11 -0.01 -0.07 -0.02 0.03 -0.05 0.01 -0.02 0.02 3 6 0.02 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.02 0.00 4 6 0.02 0.02 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 5 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 6 6 0.03 -0.02 0.03 0.00 -0.02 0.01 0.00 0.01 0.00 7 6 -0.03 -0.04 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.00 8 1 0.38 0.20 0.25 0.19 0.10 0.12 -0.10 -0.06 -0.06 9 1 0.11 0.32 -0.04 0.05 0.17 -0.04 -0.02 -0.09 0.02 10 1 -0.06 0.06 -0.08 -0.06 0.06 -0.09 0.04 -0.04 0.06 11 1 -0.10 -0.05 -0.06 -0.13 -0.09 -0.08 0.08 0.06 0.05 12 1 -0.06 -0.31 0.10 -0.05 -0.26 0.07 0.03 0.15 -0.04 13 6 0.01 0.00 -0.01 -0.04 -0.02 0.03 0.03 0.01 0.00 14 6 0.00 0.01 0.00 -0.02 -0.03 -0.04 -0.05 -0.04 -0.06 15 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 0.03 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 19 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.04 -0.02 20 1 -0.01 0.01 -0.01 0.19 -0.10 0.12 0.35 -0.19 0.20 21 1 0.00 0.00 0.00 0.04 -0.14 -0.03 0.09 -0.34 -0.06 22 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.14 -0.13 -0.17 23 1 0.02 -0.01 0.01 -0.11 0.08 -0.07 -0.22 0.15 -0.13 24 1 0.00 -0.02 -0.01 -0.04 0.23 0.05 -0.09 0.42 0.11 25 1 -0.27 -0.27 0.12 0.53 0.34 -0.24 -0.07 -0.35 0.04 26 8 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 27 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.18 0.18 0.03 28 8 -0.02 -0.03 0.02 0.00 0.02 -0.03 0.00 -0.01 0.01 29 1 -0.12 0.32 -0.13 0.10 -0.28 0.10 -0.05 0.15 -0.05 30 1 -0.05 -0.38 0.04 0.12 -0.15 0.01 -0.10 -0.04 0.03 58 59 60 A A A Frequencies -- 1398.0752 1417.1528 1464.3185 Red. masses -- 1.4125 1.3926 1.8707 Frc consts -- 1.6267 1.6478 2.3634 IR Inten -- 3.5713 2.0024 68.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 -0.01 -0.11 0.06 0.06 -0.01 -0.02 0.01 2 6 -0.03 -0.04 0.02 0.00 0.00 -0.02 0.00 0.01 0.00 3 6 -0.01 -0.06 0.02 0.00 -0.03 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.03 0.02 -0.04 -0.02 0.01 -0.02 0.00 0.00 0.00 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.03 0.01 0.02 0.02 0.01 0.02 0.01 0.01 0.00 8 1 -0.16 -0.09 -0.08 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 9 1 -0.04 -0.18 0.06 -0.02 -0.07 0.02 0.00 0.01 -0.01 10 1 0.12 -0.11 0.16 0.05 -0.05 0.07 -0.01 0.01 -0.02 11 1 0.20 0.14 0.12 0.05 0.03 0.03 -0.03 -0.02 -0.02 12 1 0.08 0.31 -0.07 0.03 0.07 -0.02 -0.01 -0.01 0.00 13 6 -0.07 -0.02 0.01 0.08 0.01 -0.02 -0.10 0.17 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.08 0.01 0.05 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.10 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.05 0.06 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.03 19 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 20 1 -0.03 0.02 -0.02 -0.02 0.00 0.00 -0.08 0.04 -0.06 21 1 -0.02 0.07 0.01 0.00 -0.01 0.00 -0.04 0.04 -0.02 22 1 0.03 0.03 0.04 -0.01 -0.01 -0.01 -0.10 -0.08 -0.12 23 1 0.03 -0.01 0.02 0.00 0.00 0.00 -0.13 0.10 -0.08 24 1 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.06 0.18 0.02 25 1 0.31 0.20 -0.16 -0.33 -0.12 0.17 0.03 -0.47 -0.07 26 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.07 -0.02 0.01 27 1 -0.14 -0.13 -0.02 0.03 0.03 0.01 -0.53 -0.51 -0.06 28 8 -0.01 -0.01 -0.01 0.01 0.02 -0.05 0.01 0.01 -0.01 29 1 -0.01 0.05 -0.02 0.13 -0.38 0.14 0.04 -0.15 0.04 30 1 -0.25 -0.59 0.17 0.51 -0.54 -0.22 0.02 0.03 0.00 61 62 63 A A A Frequencies -- 1480.0147 1481.5329 1508.9328 Red. masses -- 6.2993 5.4849 2.1856 Frc consts -- 8.1297 7.0932 2.9320 IR Inten -- 2.6897 3.5035 5.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.01 -0.04 0.01 0.01 -0.03 0.01 2 6 0.14 -0.14 0.19 -0.06 0.06 -0.08 -0.05 0.06 -0.08 3 6 0.06 0.23 -0.06 -0.03 -0.10 0.02 0.06 0.04 0.04 4 6 -0.19 -0.10 -0.12 0.09 0.05 0.06 -0.06 -0.09 -0.01 5 6 0.14 -0.13 0.19 -0.06 0.06 -0.08 -0.05 0.05 -0.07 6 6 0.05 0.23 -0.06 -0.03 -0.12 0.03 0.06 0.08 0.02 7 6 -0.19 -0.11 -0.12 0.09 0.06 0.05 -0.03 -0.08 0.01 8 1 0.09 0.05 0.05 -0.06 -0.03 -0.04 0.15 0.01 0.12 9 1 -0.03 -0.10 0.02 0.02 0.07 -0.02 -0.01 -0.25 0.11 10 1 -0.11 0.11 -0.16 0.03 -0.02 0.04 0.25 -0.22 0.33 11 1 0.08 0.07 0.05 -0.08 -0.05 -0.05 0.23 0.08 0.18 12 1 -0.02 -0.08 0.02 0.00 0.04 -0.01 0.02 -0.16 0.09 13 6 -0.02 0.08 0.01 -0.04 0.12 0.02 -0.01 -0.03 -0.01 14 6 -0.05 -0.07 -0.08 -0.10 -0.12 -0.15 0.05 0.05 0.07 15 6 -0.03 0.09 0.02 -0.05 0.18 0.03 -0.05 0.04 -0.03 16 6 0.09 -0.05 0.06 0.18 -0.10 0.12 0.05 -0.08 0.01 17 6 -0.06 -0.05 -0.08 -0.12 -0.10 -0.15 0.05 0.04 0.06 18 6 -0.03 0.11 0.02 -0.06 0.22 0.04 -0.06 0.07 -0.02 19 6 0.10 -0.06 0.06 0.19 -0.12 0.11 0.02 -0.07 -0.01 20 1 -0.09 0.05 -0.05 -0.16 0.08 -0.09 -0.13 0.00 -0.10 21 1 0.00 -0.03 -0.01 0.01 -0.09 -0.03 0.00 -0.23 -0.09 22 1 0.03 0.03 0.04 0.05 0.05 0.07 -0.23 -0.20 -0.29 23 1 -0.09 0.07 -0.05 -0.17 0.12 -0.10 -0.20 0.06 -0.15 24 1 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.15 -0.08 25 1 -0.01 -0.33 -0.01 0.14 -0.53 -0.07 -0.04 0.16 0.01 26 8 0.02 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 27 1 -0.19 -0.18 -0.02 -0.22 -0.21 -0.03 0.01 0.01 0.00 28 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.04 -0.14 0.04 0.01 -0.05 0.01 -0.01 0.03 -0.01 30 1 -0.04 -0.43 0.01 0.09 0.22 -0.04 0.05 0.19 -0.01 64 65 66 A A A Frequencies -- 1510.6144 1552.6376 1556.5598 Red. masses -- 2.1618 2.2820 2.3744 Frc consts -- 2.9065 3.2412 3.3895 IR Inten -- 12.9502 7.6448 7.5611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.03 0.03 0.00 -0.01 -0.01 0.00 2 6 0.05 -0.06 0.07 -0.09 -0.12 -0.02 0.01 0.02 0.01 3 6 -0.05 -0.03 -0.03 -0.01 0.10 -0.06 0.00 -0.02 0.01 4 6 0.05 0.08 0.01 0.12 0.04 0.09 -0.02 -0.01 -0.01 5 6 0.04 -0.04 0.06 -0.06 -0.08 -0.02 0.01 0.01 0.00 6 6 -0.05 -0.06 -0.02 0.01 0.15 -0.06 0.00 -0.02 0.01 7 6 0.02 0.07 -0.01 0.09 0.00 0.08 -0.01 0.00 -0.01 8 1 -0.13 -0.01 -0.11 -0.31 -0.24 -0.15 0.04 0.04 0.02 9 1 0.01 0.21 -0.10 -0.15 -0.46 0.09 0.02 0.07 -0.01 10 1 -0.21 0.19 -0.29 -0.07 -0.11 0.00 0.01 0.02 0.00 11 1 -0.20 -0.06 -0.15 -0.34 -0.26 -0.19 0.05 0.04 0.03 12 1 -0.02 0.14 -0.08 -0.15 -0.43 0.07 0.02 0.07 -0.01 13 6 0.00 -0.05 -0.02 0.00 0.01 0.00 -0.04 0.06 0.00 14 6 0.06 0.06 0.08 0.01 -0.02 0.00 0.10 -0.13 0.02 15 6 -0.06 0.04 -0.03 0.00 0.01 0.01 0.02 0.10 0.06 16 6 0.05 -0.09 0.01 -0.02 0.01 -0.01 -0.12 0.05 -0.09 17 6 0.05 0.05 0.07 0.01 -0.01 0.00 0.06 -0.09 0.01 18 6 -0.06 0.07 -0.02 0.00 0.02 0.01 -0.01 0.16 0.05 19 6 0.02 -0.07 -0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.07 20 1 -0.13 0.00 -0.11 0.05 -0.04 0.02 0.30 -0.24 0.14 21 1 0.00 -0.26 -0.10 0.02 -0.07 -0.01 0.13 -0.47 -0.08 22 1 -0.25 -0.22 -0.32 0.01 -0.02 0.00 0.07 -0.11 0.01 23 1 -0.21 0.06 -0.16 0.05 -0.04 0.03 0.34 -0.25 0.19 24 1 -0.02 -0.18 -0.09 0.02 -0.06 -0.01 0.14 -0.41 -0.06 25 1 -0.08 0.24 0.03 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 26 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.04 0.03 0.00 -0.01 -0.01 0.00 -0.10 -0.09 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 30 1 -0.07 -0.20 0.02 0.04 0.02 0.00 0.00 -0.01 0.00 67 68 69 A A A Frequencies -- 1659.0220 1660.3125 1677.4356 Red. masses -- 5.7822 5.8254 5.7495 Frc consts -- 9.3767 9.4614 9.5317 IR Inten -- 0.4199 0.6285 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 0.00 2 6 0.17 -0.14 0.23 0.03 -0.03 0.04 -0.13 -0.19 -0.02 3 6 -0.05 0.16 -0.12 -0.01 0.03 -0.02 0.12 0.29 -0.03 4 6 0.16 -0.03 0.16 0.03 -0.01 0.03 -0.19 -0.19 -0.08 5 6 -0.19 0.17 -0.26 -0.03 0.03 -0.05 0.07 0.12 0.01 6 6 0.07 -0.14 0.13 0.01 -0.03 0.02 -0.12 -0.26 0.02 7 6 -0.17 0.00 -0.15 -0.03 0.00 -0.03 0.21 0.20 0.09 8 1 0.18 0.22 0.05 0.04 0.04 0.01 -0.30 -0.09 -0.22 9 1 0.16 0.15 0.08 0.03 0.03 0.01 0.02 0.31 -0.13 10 1 0.24 -0.23 0.33 0.04 -0.04 0.06 0.10 0.12 0.04 11 1 -0.12 -0.23 -0.01 -0.02 -0.04 0.00 0.25 0.07 0.20 12 1 -0.15 -0.22 -0.03 -0.03 -0.04 -0.01 -0.04 -0.38 0.15 13 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.00 14 6 -0.03 -0.03 -0.04 0.18 0.15 0.22 -0.01 0.02 0.00 15 6 0.01 0.03 0.02 -0.05 -0.16 -0.12 0.01 -0.03 0.00 16 6 -0.03 -0.01 -0.03 0.16 0.03 0.16 -0.02 0.02 -0.01 17 6 0.04 0.03 0.04 -0.20 -0.17 -0.25 0.01 -0.01 0.00 18 6 -0.01 -0.03 -0.02 0.08 0.14 0.13 -0.01 0.03 0.00 19 6 0.03 0.00 0.03 -0.17 0.00 -0.15 0.02 -0.02 0.01 20 1 -0.03 0.04 -0.01 0.18 -0.22 0.04 -0.03 0.01 -0.02 21 1 -0.03 0.03 -0.01 0.16 -0.15 0.07 0.00 -0.03 -0.01 22 1 -0.05 -0.04 -0.06 0.25 0.24 0.32 0.01 -0.01 0.00 23 1 0.02 -0.04 0.00 -0.12 0.23 -0.01 0.02 -0.01 0.02 24 1 0.03 -0.04 0.01 -0.15 0.22 -0.04 0.00 0.04 0.01 25 1 0.00 -0.02 0.00 -0.09 0.19 0.02 -0.02 0.00 0.01 26 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 28 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 -0.09 -0.19 0.02 -0.03 -0.05 0.01 0.03 -0.02 0.00 70 71 72 A A A Frequencies -- 1679.7019 3037.0537 3060.9096 Red. masses -- 5.7808 1.0836 1.0867 Frc consts -- 9.6095 5.8885 5.9988 IR Inten -- 0.5703 11.7796 40.9592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.00 0.07 2 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 6 -0.03 0.05 0.00 -0.03 0.00 -0.07 0.01 0.00 0.02 14 6 0.13 -0.20 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.12 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.18 -0.19 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.11 -0.26 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.21 0.20 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.31 -0.09 0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.24 0.06 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.39 -0.14 -0.01 0.00 -0.01 0.01 0.00 0.00 25 1 -0.03 -0.04 -0.01 0.40 -0.01 0.85 -0.13 0.00 -0.29 26 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.05 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 -0.01 -0.01 -0.14 0.00 -0.29 -0.41 -0.01 -0.85 73 74 75 A A A Frequencies -- 3213.2539 3214.0355 3220.9187 Red. masses -- 1.0871 1.0878 1.0887 Frc consts -- 6.6134 6.6204 6.6547 IR Inten -- 2.8004 4.1177 1.5649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.05 0.00 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 -0.02 0.08 -0.05 0.01 -0.03 0.02 9 1 0.01 0.00 0.01 0.15 0.00 0.14 -0.06 0.00 -0.06 10 1 -0.02 -0.02 0.00 -0.15 -0.22 -0.03 0.04 0.05 0.01 11 1 -0.01 0.04 -0.03 -0.08 0.37 -0.25 0.00 -0.02 0.01 12 1 0.08 0.00 0.07 0.59 -0.01 0.54 0.03 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.00 0.04 -0.01 0.00 0.00 0.03 0.00 0.03 16 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.01 18 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.01 0.06 0.03 0.00 -0.01 0.00 -0.03 -0.14 -0.08 21 1 -0.18 0.00 -0.16 0.03 0.00 0.03 0.49 0.01 0.43 22 1 0.18 -0.26 0.04 -0.03 0.04 -0.01 -0.30 0.43 -0.07 23 1 0.10 0.41 0.26 -0.01 -0.06 -0.04 -0.01 -0.05 -0.03 24 1 -0.56 -0.01 -0.50 0.06 0.00 0.05 -0.37 -0.01 -0.32 25 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3221.6653 3230.9419 3231.3673 Red. masses -- 1.0881 1.0932 1.0920 Frc consts -- 6.6537 6.7236 6.7181 IR Inten -- 0.3337 18.8870 13.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 5 6 0.02 0.03 0.01 0.00 0.00 0.00 0.02 0.03 0.00 6 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.03 0.00 0.02 7 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 8 1 -0.05 0.26 -0.17 0.00 -0.02 0.01 0.07 -0.35 0.23 9 1 0.50 -0.01 0.46 -0.02 0.00 -0.01 -0.30 0.01 -0.27 10 1 -0.28 -0.39 -0.06 -0.01 -0.02 0.00 -0.26 -0.37 -0.06 11 1 -0.01 0.07 -0.04 -0.01 0.03 -0.02 -0.09 0.48 -0.32 12 1 -0.31 0.01 -0.28 -0.01 0.00 -0.01 -0.24 0.00 -0.22 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 -0.02 -0.01 -0.04 -0.17 -0.10 0.00 0.01 0.00 21 1 0.06 0.00 0.05 0.42 0.01 0.37 -0.02 0.00 -0.02 22 1 -0.03 0.05 -0.01 0.19 -0.29 0.05 -0.01 0.02 0.00 23 1 0.00 0.00 0.00 0.12 0.51 0.32 -0.01 -0.02 -0.01 24 1 -0.05 0.00 -0.04 0.27 0.00 0.24 -0.02 0.00 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3240.0709 3242.2566 3246.3915 Red. masses -- 1.0947 1.0976 1.0993 Frc consts -- 6.7710 6.7981 6.8260 IR Inten -- 12.3865 17.7627 11.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 -0.04 0.03 0.00 0.00 0.00 0.01 -0.03 0.02 5 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.01 6 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 -0.03 7 6 0.01 -0.05 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 8 1 -0.12 0.59 -0.38 0.00 -0.02 0.01 0.07 -0.37 0.23 9 1 -0.19 0.00 -0.18 0.01 0.00 0.01 0.37 -0.01 0.34 10 1 0.20 0.28 0.05 0.00 0.00 0.00 0.34 0.48 0.08 11 1 -0.08 0.42 -0.28 0.00 -0.01 0.00 -0.07 0.35 -0.23 12 1 -0.13 0.00 -0.12 0.00 0.00 0.00 -0.09 0.00 -0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.04 0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.05 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 -0.23 -0.14 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.20 0.01 0.17 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.38 -0.55 0.09 -0.01 0.01 0.00 23 1 0.00 -0.01 -0.01 -0.12 -0.49 -0.31 0.00 0.01 0.00 24 1 0.00 0.00 0.00 -0.16 0.00 -0.14 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3252.6183 3712.0284 3755.8744 Red. masses -- 1.0949 1.0647 1.0663 Frc consts -- 6.8248 8.6437 8.8625 IR Inten -- 3.8781 69.2935 43.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.18 0.78 0.46 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.25 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 -0.04 0.05 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.65 -0.75 -0.12 0.01 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.04 29 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.71 0.08 0.69 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2465.598261 3821.464037 5501.936410 X 0.999909 -0.007121 0.011476 Y 0.007082 0.999969 0.003496 Z -0.011500 -0.003415 0.999928 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03513 0.02267 0.01574 Rotational constants (GHZ): 0.73197 0.47226 0.32802 Zero-point vibrational energy 652167.5 (Joules/Mol) 155.87179 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.93 59.87 80.94 123.15 154.71 (Kelvin) 300.67 331.27 352.60 424.36 444.79 490.60 499.28 570.04 570.67 598.32 686.16 706.91 721.97 760.46 807.88 870.35 908.90 909.42 911.67 958.43 1057.94 1068.82 1204.37 1206.99 1232.12 1252.54 1256.59 1261.20 1279.41 1283.57 1288.51 1288.97 1471.92 1473.04 1495.70 1531.87 1537.34 1557.78 1591.28 1624.17 1639.51 1747.37 1748.68 1765.98 1768.25 1771.90 1800.56 1803.73 1845.94 1935.33 1959.04 1976.22 2011.52 2038.96 2106.83 2129.41 2131.59 2171.02 2173.43 2233.90 2239.54 2386.96 2388.82 2413.45 2416.71 4369.64 4403.96 4623.15 4624.27 4634.18 4635.25 4648.60 4649.21 4661.73 4664.88 4670.83 4679.79 5340.77 5403.86 Zero-point correction= 0.248398 (Hartree/Particle) Thermal correction to Energy= 0.262337 Thermal correction to Enthalpy= 0.263281 Thermal correction to Gibbs Free Energy= 0.206899 Sum of electronic and zero-point Energies= -689.914039 Sum of electronic and thermal Energies= -689.900100 Sum of electronic and thermal Enthalpies= -689.899156 Sum of electronic and thermal Free Energies= -689.955538 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.619 55.366 118.666 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.317 Vibrational 162.842 49.404 44.362 Vibration 1 0.594 1.982 5.425 Vibration 2 0.594 1.981 5.181 Vibration 3 0.596 1.975 4.584 Vibration 4 0.601 1.959 3.758 Vibration 5 0.606 1.943 3.313 Vibration 6 0.642 1.827 2.053 Vibration 7 0.652 1.795 1.877 Vibration 8 0.660 1.771 1.766 Vibration 9 0.689 1.683 1.445 Vibration 10 0.699 1.656 1.367 Vibration 11 0.721 1.594 1.208 Vibration 12 0.725 1.581 1.180 Vibration 13 0.763 1.478 0.977 Vibration 14 0.763 1.477 0.975 Vibration 15 0.779 1.436 0.906 Vibration 16 0.833 1.301 0.718 Vibration 17 0.847 1.269 0.680 Vibration 18 0.857 1.246 0.654 Vibration 19 0.883 1.187 0.590 Vibration 20 0.917 1.115 0.521 Vibration 21 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.680976D-95 -95.166868 -219.129812 Total V=0 0.122407D+20 19.087808 43.951302 Vib (Bot) 0.214572-109 -109.668427 -252.520885 Vib (Bot) 1 0.562518D+01 0.750136 1.727253 Vib (Bot) 2 0.497148D+01 0.696486 1.603718 Vib (Bot) 3 0.367224D+01 0.564931 1.300801 Vib (Bot) 4 0.240390D+01 0.380916 0.877092 Vib (Bot) 5 0.190575D+01 0.280065 0.644873 Vib (Bot) 6 0.950824D+00 -0.021900 -0.050426 Vib (Bot) 7 0.855343D+00 -0.067860 -0.156253 Vib (Bot) 8 0.798228D+00 -0.097873 -0.225361 Vib (Bot) 9 0.646601D+00 -0.189363 -0.436025 Vib (Bot) 10 0.611961D+00 -0.213276 -0.491087 Vib (Bot) 11 0.544216D+00 -0.264229 -0.608409 Vib (Bot) 12 0.532694D+00 -0.273522 -0.629808 Vib (Bot) 13 0.451115D+00 -0.345713 -0.796033 Vib (Bot) 14 0.450471D+00 -0.346333 -0.797461 Vib (Bot) 15 0.423569D+00 -0.373075 -0.859038 Vib (Bot) 16 0.351624D+00 -0.453922 -1.045194 Vib (Bot) 17 0.337076D+00 -0.472272 -1.087446 Vib (Bot) 18 0.327005D+00 -0.485445 -1.117779 Vib (Bot) 19 0.302994D+00 -0.518565 -1.194041 Vib (Bot) 20 0.276389D+00 -0.558480 -1.285948 Vib (Bot) 21 0.245590D+00 -0.609788 -1.404090 Vib (V=0) 0.385700D+05 4.586249 10.560229 Vib (V=0) 1 0.614736D+01 0.788689 1.816022 Vib (V=0) 2 0.549656D+01 0.740091 1.704123 Vib (V=0) 3 0.420612D+01 0.623882 1.436540 Vib (V=0) 4 0.295535D+01 0.470609 1.083616 Vib (V=0) 5 0.247025D+01 0.392740 0.904318 Vib (V=0) 6 0.157427D+01 0.197081 0.453795 Vib (V=0) 7 0.149076D+01 0.173409 0.399288 Vib (V=0) 8 0.144190D+01 0.158934 0.365959 Vib (V=0) 9 0.131737D+01 0.119708 0.275637 Vib (V=0) 10 0.129025D+01 0.110674 0.254836 Vib (V=0) 11 0.123903D+01 0.093083 0.214332 Vib (V=0) 12 0.123059D+01 0.090114 0.207494 Vib (V=0) 13 0.117343D+01 0.069456 0.159929 Vib (V=0) 14 0.117300D+01 0.069297 0.159562 Vib (V=0) 15 0.115529D+01 0.062693 0.144355 Vib (V=0) 16 0.111126D+01 0.045816 0.105495 Vib (V=0) 17 0.110301D+01 0.042579 0.098042 Vib (V=0) 18 0.109744D+01 0.040380 0.092979 Vib (V=0) 19 0.108464D+01 0.035286 0.081249 Vib (V=0) 20 0.107131D+01 0.029914 0.068879 Vib (V=0) 21 0.105706D+01 0.024099 0.055490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090378 18.628785 Rotational 0.257739D+07 6.411180 14.762288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018003 -0.000001640 -0.000012636 2 6 0.000001859 -0.000005338 0.000002865 3 6 0.000003023 0.000003998 0.000001523 4 6 0.000005587 -0.000000299 -0.000003455 5 6 -0.000003116 -0.000000130 0.000005184 6 6 -0.000001911 -0.000004530 0.000002520 7 6 0.000003734 0.000004974 -0.000003024 8 1 -0.000001656 -0.000003137 0.000003937 9 1 -0.000000024 0.000000821 -0.000000149 10 1 0.000000797 0.000001014 -0.000000392 11 1 -0.000000457 0.000000063 0.000001477 12 1 -0.000000557 -0.000001717 0.000000236 13 6 0.000005183 0.000000481 0.000001650 14 6 -0.000002166 -0.000005824 0.000007625 15 6 -0.000003020 -0.000003315 -0.000004121 16 6 0.000001056 -0.000001231 0.000006693 17 6 0.000002947 -0.000001727 -0.000001270 18 6 0.000003179 0.000002484 -0.000004507 19 6 -0.000002721 0.000007243 0.000001162 20 1 -0.000000468 -0.000001432 -0.000002991 21 1 -0.000000219 -0.000000073 0.000000195 22 1 0.000000004 0.000000456 0.000000997 23 1 0.000000655 -0.000000734 -0.000001430 24 1 -0.000000549 0.000001378 -0.000000239 25 1 -0.000000487 0.000001565 0.000001151 26 8 -0.000003382 -0.000000305 0.000000625 27 1 0.000002566 -0.000000667 -0.000002879 28 8 0.000016196 0.000004547 0.000000058 29 1 -0.000002466 -0.000000001 -0.000002466 30 1 -0.000005585 0.000003074 0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018003 RMS 0.000004025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012334 RMS 0.000002582 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00298 0.00367 0.00513 0.00617 0.00899 Eigenvalues --- 0.00920 0.01105 0.01399 0.01474 0.01569 Eigenvalues --- 0.01578 0.01947 0.01956 0.02150 0.02179 Eigenvalues --- 0.02256 0.02278 0.02302 0.02313 0.02336 Eigenvalues --- 0.02350 0.02550 0.02561 0.04956 0.05799 Eigenvalues --- 0.06238 0.07087 0.07533 0.07682 0.11419 Eigenvalues --- 0.11441 0.11706 0.11740 0.12164 0.12172 Eigenvalues --- 0.12678 0.12689 0.13124 0.13136 0.15374 Eigenvalues --- 0.16243 0.18285 0.18490 0.18906 0.19395 Eigenvalues --- 0.19512 0.19552 0.19674 0.19704 0.19815 Eigenvalues --- 0.20878 0.21614 0.24587 0.30910 0.32424 Eigenvalues --- 0.32703 0.32913 0.33481 0.34405 0.34474 Eigenvalues --- 0.36517 0.36540 0.36745 0.36769 0.36773 Eigenvalues --- 0.36810 0.36959 0.36988 0.37197 0.37484 Eigenvalues --- 0.38145 0.40159 0.42651 0.42708 0.42791 Eigenvalues --- 0.43043 0.48494 0.48608 0.48634 0.48665 Eigenvalues --- 0.50008 0.50837 0.51975 0.52023 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043812 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84166 0.00001 0.00000 0.00005 0.00005 2.84171 R2 2.90238 0.00000 0.00000 -0.00001 -0.00001 2.90237 R3 2.71704 -0.00001 0.00000 -0.00006 -0.00006 2.71698 R4 2.08187 0.00000 0.00000 -0.00001 -0.00001 2.08187 R5 2.64602 0.00001 0.00000 0.00002 0.00002 2.64604 R6 2.64715 0.00000 0.00000 0.00000 0.00000 2.64714 R7 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R8 2.05753 0.00000 0.00000 0.00000 0.00000 2.05752 R9 2.64043 0.00000 0.00000 0.00001 0.00001 2.64044 R10 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R11 2.64017 0.00000 0.00000 0.00000 0.00000 2.64017 R12 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R13 2.63797 0.00000 0.00000 0.00001 0.00001 2.63798 R14 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R15 2.05485 0.00000 0.00000 0.00001 0.00001 2.05486 R16 2.83999 0.00000 0.00000 -0.00001 -0.00001 2.83998 R17 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 R18 2.68945 0.00000 0.00000 0.00001 0.00001 2.68946 R19 2.64504 0.00000 0.00000 -0.00002 -0.00002 2.64503 R20 2.64565 0.00000 0.00000 0.00001 0.00001 2.64567 R21 2.63717 0.00000 0.00000 0.00001 0.00001 2.63718 R22 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R23 2.63972 0.00000 0.00000 0.00001 0.00001 2.63972 R24 2.05533 0.00000 0.00000 0.00000 0.00000 2.05532 R25 2.64038 0.00000 0.00000 0.00001 0.00001 2.64039 R26 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R27 2.63782 0.00000 0.00000 0.00000 0.00000 2.63782 R28 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R29 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 R30 1.84620 0.00000 0.00000 -0.00001 -0.00001 1.84619 R31 1.84003 0.00000 0.00000 0.00000 0.00000 1.84003 A1 1.96284 -0.00001 0.00000 -0.00006 -0.00006 1.96278 A2 1.96415 0.00001 0.00000 0.00006 0.00006 1.96421 A3 1.92719 0.00000 0.00000 -0.00003 -0.00003 1.92716 A4 1.81346 0.00000 0.00000 0.00004 0.00004 1.81349 A5 1.87058 0.00000 0.00000 0.00004 0.00004 1.87062 A6 1.92058 -0.00001 0.00000 -0.00004 -0.00004 1.92054 A7 2.10175 0.00000 0.00000 -0.00001 -0.00001 2.10173 A8 2.09470 0.00001 0.00000 0.00003 0.00003 2.09473 A9 2.08499 0.00000 0.00000 -0.00001 -0.00001 2.08497 A10 2.09948 0.00000 0.00000 0.00001 0.00001 2.09949 A11 2.08742 0.00000 0.00000 -0.00001 -0.00001 2.08742 A12 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A13 2.09620 0.00000 0.00000 0.00000 0.00000 2.09621 A14 2.09116 0.00000 0.00000 0.00001 0.00001 2.09117 A15 2.09582 0.00000 0.00000 -0.00001 -0.00001 2.09581 A16 2.09080 0.00000 0.00000 -0.00001 -0.00001 2.09080 A17 2.09611 0.00000 0.00000 -0.00001 -0.00001 2.09610 A18 2.09625 0.00000 0.00000 0.00001 0.00001 2.09626 A19 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A20 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A21 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A22 2.09751 0.00000 0.00000 0.00001 0.00001 2.09752 A23 2.08053 0.00000 0.00000 0.00004 0.00004 2.08056 A24 2.10500 -0.00001 0.00000 -0.00005 -0.00005 2.10495 A25 1.93451 0.00000 0.00000 -0.00002 -0.00002 1.93449 A26 1.86877 0.00000 0.00000 -0.00002 -0.00002 1.86875 A27 1.90146 0.00000 0.00000 0.00003 0.00003 1.90149 A28 1.92025 0.00000 0.00000 0.00002 0.00002 1.92027 A29 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A30 1.93115 0.00000 0.00000 0.00001 0.00001 1.93116 A31 2.10196 0.00000 0.00000 0.00004 0.00004 2.10200 A32 2.09375 -0.00001 0.00000 -0.00005 -0.00005 2.09370 A33 2.08571 0.00000 0.00000 0.00001 0.00001 2.08572 A34 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A35 2.08838 0.00000 0.00000 -0.00001 -0.00001 2.08837 A36 2.09490 0.00000 0.00000 0.00001 0.00001 2.09492 A37 2.09579 0.00000 0.00000 -0.00001 -0.00001 2.09579 A38 2.09104 0.00000 0.00000 0.00002 0.00002 2.09105 A39 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 A40 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A41 2.09647 0.00000 0.00000 -0.00001 -0.00001 2.09646 A42 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A43 2.09896 0.00000 0.00000 -0.00001 -0.00001 2.09895 A44 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09019 0.00000 0.00000 0.00001 0.00001 2.09020 A46 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A47 2.07836 0.00000 0.00000 0.00001 0.00001 2.07837 A48 2.10819 0.00000 0.00000 -0.00001 -0.00001 2.10818 A49 1.82647 0.00000 0.00000 0.00002 0.00002 1.82649 A50 1.87636 0.00001 0.00000 0.00004 0.00004 1.87640 D1 1.66022 0.00000 0.00000 -0.00012 -0.00012 1.66009 D2 -1.41737 0.00000 0.00000 -0.00017 -0.00017 -1.41754 D3 -2.58195 0.00000 0.00000 -0.00008 -0.00008 -2.58203 D4 0.62364 0.00000 0.00000 -0.00012 -0.00012 0.62352 D5 -0.42831 0.00000 0.00000 -0.00011 -0.00011 -0.42842 D6 2.77729 0.00000 0.00000 -0.00016 -0.00016 2.77713 D7 -1.08051 0.00000 0.00000 0.00012 0.00012 -1.08039 D8 1.01405 0.00000 0.00000 0.00011 0.00011 1.01416 D9 3.10315 0.00000 0.00000 0.00012 0.00012 3.10327 D10 3.07373 0.00000 0.00000 0.00005 0.00005 3.07379 D11 -1.11489 0.00000 0.00000 0.00005 0.00005 -1.11485 D12 0.97421 0.00000 0.00000 0.00006 0.00006 0.97427 D13 1.04061 0.00000 0.00000 0.00006 0.00006 1.04067 D14 3.13516 0.00000 0.00000 0.00006 0.00006 3.13522 D15 -1.05892 0.00000 0.00000 0.00007 0.00007 -1.05885 D16 1.07068 0.00000 0.00000 0.00024 0.00024 1.07092 D17 -3.08443 0.00000 0.00000 0.00022 0.00022 -3.08421 D18 -1.08664 0.00000 0.00000 0.00027 0.00027 -1.08637 D19 -3.08313 0.00000 0.00000 -0.00002 -0.00002 -3.08315 D20 0.05234 0.00000 0.00000 -0.00010 -0.00010 0.05224 D21 -0.00518 0.00000 0.00000 0.00003 0.00003 -0.00516 D22 3.13028 0.00000 0.00000 -0.00005 -0.00005 3.13023 D23 3.08551 0.00000 0.00000 0.00002 0.00002 3.08553 D24 -0.07462 0.00000 0.00000 0.00009 0.00009 -0.07453 D25 0.00730 0.00000 0.00000 -0.00002 -0.00002 0.00728 D26 3.13036 0.00000 0.00000 0.00004 0.00004 3.13040 D27 0.00418 0.00000 0.00000 -0.00006 -0.00006 0.00412 D28 -3.14022 0.00000 0.00000 0.00001 0.00001 -3.14021 D29 -3.13126 0.00000 0.00000 0.00002 0.00002 -3.13124 D30 0.00753 0.00000 0.00000 0.00008 0.00008 0.00762 D31 -0.00523 0.00000 0.00000 0.00008 0.00008 -0.00515 D32 -3.13903 0.00000 0.00000 0.00003 0.00003 -3.13900 D33 3.13917 0.00000 0.00000 0.00002 0.00002 3.13919 D34 0.00537 0.00000 0.00000 -0.00003 -0.00003 0.00534 D35 0.00737 0.00000 0.00000 -0.00008 -0.00008 0.00729 D36 -3.13819 0.00000 0.00000 -0.00001 -0.00001 -3.13820 D37 3.14116 0.00000 0.00000 -0.00003 -0.00003 3.14114 D38 -0.00439 0.00000 0.00000 0.00004 0.00004 -0.00435 D39 -0.00844 0.00000 0.00000 0.00005 0.00005 -0.00839 D40 -3.13123 0.00000 0.00000 -0.00002 -0.00002 -3.13125 D41 3.13711 0.00000 0.00000 -0.00002 -0.00002 3.13709 D42 0.01432 0.00000 0.00000 -0.00008 -0.00008 0.01423 D43 1.60794 0.00000 0.00000 0.00053 0.00053 1.60846 D44 -1.46959 0.00000 0.00000 0.00058 0.00058 -1.46901 D45 -0.45561 0.00000 0.00000 0.00056 0.00056 -0.45506 D46 2.75005 0.00000 0.00000 0.00061 0.00061 2.75066 D47 -2.57933 0.00000 0.00000 0.00054 0.00054 -2.57879 D48 0.62632 0.00000 0.00000 0.00059 0.00059 0.62692 D49 -0.78086 0.00000 0.00000 0.00005 0.00005 -0.78081 D50 -2.89695 0.00000 0.00000 0.00006 0.00006 -2.89689 D51 1.26911 0.00000 0.00000 0.00004 0.00004 1.26915 D52 -3.07776 0.00000 0.00000 0.00009 0.00009 -3.07766 D53 0.06523 0.00000 0.00000 0.00001 0.00001 0.06524 D54 0.00006 0.00000 0.00000 0.00004 0.00004 0.00010 D55 -3.14014 0.00000 0.00000 -0.00005 -0.00005 -3.14018 D56 3.08151 0.00000 0.00000 -0.00008 -0.00008 3.08143 D57 -0.09323 0.00000 0.00000 -0.00015 -0.00015 -0.09338 D58 0.00339 0.00000 0.00000 -0.00003 -0.00003 0.00336 D59 3.11183 0.00000 0.00000 -0.00010 -0.00010 3.11173 D60 0.00238 0.00000 0.00000 -0.00003 -0.00003 0.00235 D61 -3.13835 0.00000 0.00000 0.00001 0.00001 -3.13834 D62 -3.14061 0.00000 0.00000 0.00006 0.00006 -3.14055 D63 0.00185 0.00000 0.00000 0.00010 0.00010 0.00195 D64 -0.00824 0.00000 0.00000 0.00001 0.00001 -0.00823 D65 -3.13639 0.00000 0.00000 -0.00002 -0.00002 -3.13641 D66 3.13249 0.00000 0.00000 -0.00003 -0.00003 3.13245 D67 0.00434 0.00000 0.00000 -0.00006 -0.00006 0.00428 D68 0.01172 0.00000 0.00000 0.00000 0.00000 0.01172 D69 -3.12952 0.00000 0.00000 0.00001 0.00001 -3.12951 D70 3.13986 0.00000 0.00000 0.00003 0.00003 3.13989 D71 -0.00137 0.00000 0.00000 0.00004 0.00004 -0.00133 D72 -0.00931 0.00000 0.00000 0.00001 0.00001 -0.00930 D73 -3.11718 0.00000 0.00000 0.00008 0.00008 -3.11710 D74 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D75 0.02405 0.00000 0.00000 0.00007 0.00007 0.02413 Item Value Threshold Converged? 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Job cpu time: 3 days 2 hours 44 minutes 45.6 seconds. File lengths (MBytes): RWF= 34765 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 22:12:14 2018.