Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200543/Gau-22484.inp" -scrdir="/scratch/webmo-13362/200543/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22485. 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; ----------------------- R-Benzoin (Conformer 1) ----------------------- 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 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53535 B2 1.49322 B3 1.41047 B4 1.39356 B5 1.40167 B6 1.39874 B7 1.40835 B8 1.08218 B9 1.08601 B10 1.08618 B11 1.08601 B12 1.08402 B13 1.23698 B14 1.50877 B15 1.40515 B16 1.39651 B17 1.40189 B18 1.39863 B19 1.40053 B20 1.08755 B21 1.08598 B22 1.08582 B23 1.08598 B24 1.08737 B25 1.43397 B26 0.97615 B27 1.10097 A1 124.33923 A2 116.35754 A3 120.35996 A4 120.15679 A5 119.62088 A6 119.47085 A7 119.77225 A8 119.18127 A9 120.17411 A10 120.22146 A11 121.40958 A12 120.9651 A13 109.40398 A14 119.5086 A15 120.132 A16 120.1549 A17 119.90344 A18 119.94567 A19 120.08286 A20 120.15222 A21 120.02214 A22 119.79558 A23 119.5723 A24 111.75665 A25 105.61662 A26 104.5236 D1 175.61771 D2 179.6848 D3 -0.22856 D4 -0.02327 D5 0.22489 D6 179.57467 D7 179.80252 D8 179.95509 D9 179.79748 D10 179.74541 D11 -5.39278 D12 56.03695 D13 59.66096 D14 175.98452 D15 -0.72833 D16 0.08462 D17 -0.04844 D18 179.2626 D19 179.85759 D20 179.70388 D21 179.30436 D22 -4.23339 D23 179.04636 D24 0. D25 -61.13757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 estimate D2E/DX2 ! ! R2 R(1,15) 1.5088 estimate D2E/DX2 ! ! R3 R(1,26) 1.434 estimate D2E/DX2 ! ! R4 R(1,28) 1.101 estimate D2E/DX2 ! ! R5 R(2,3) 1.4932 estimate D2E/DX2 ! ! R6 R(2,14) 1.237 estimate D2E/DX2 ! ! R7 R(3,4) 1.4105 estimate D2E/DX2 ! ! R8 R(3,8) 1.4084 estimate D2E/DX2 ! ! R9 R(4,5) 1.3936 estimate D2E/DX2 ! ! R10 R(4,13) 1.084 estimate D2E/DX2 ! ! R11 R(5,6) 1.4017 estimate D2E/DX2 ! ! R12 R(5,12) 1.086 estimate D2E/DX2 ! ! R13 R(6,7) 1.3987 estimate D2E/DX2 ! ! R14 R(6,11) 1.0862 estimate D2E/DX2 ! ! R15 R(7,8) 1.3989 estimate D2E/DX2 ! ! R16 R(7,10) 1.086 estimate D2E/DX2 ! ! R17 R(8,9) 1.0822 estimate D2E/DX2 ! ! R18 R(15,16) 1.4051 estimate D2E/DX2 ! ! R19 R(15,20) 1.4009 estimate D2E/DX2 ! ! R20 R(16,17) 1.3965 estimate D2E/DX2 ! ! R21 R(16,25) 1.0874 estimate D2E/DX2 ! ! R22 R(17,18) 1.4019 estimate D2E/DX2 ! ! R23 R(17,24) 1.086 estimate D2E/DX2 ! ! R24 R(18,19) 1.3986 estimate D2E/DX2 ! ! R25 R(18,23) 1.0858 estimate D2E/DX2 ! ! R26 R(19,20) 1.4005 estimate D2E/DX2 ! ! R27 R(19,22) 1.086 estimate D2E/DX2 ! ! R28 R(20,21) 1.0875 estimate D2E/DX2 ! ! R29 R(26,27) 0.9761 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.404 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.7567 estimate D2E/DX2 ! ! A3 A(2,1,28) 104.5236 estimate D2E/DX2 ! ! A4 A(15,1,26) 110.7375 estimate D2E/DX2 ! ! A5 A(15,1,28) 109.4923 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.7375 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.3392 estimate D2E/DX2 ! ! A8 A(1,2,14) 114.6887 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.9651 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.3575 estimate D2E/DX2 ! ! A11 A(2,3,8) 124.1692 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.4708 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.36 estimate D2E/DX2 ! ! A14 A(3,4,13) 118.2305 estimate D2E/DX2 ! ! A15 A(5,4,13) 121.4096 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1568 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.6215 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.2215 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6209 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.1741 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.205 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.7974 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0213 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.1813 estimate D2E/DX2 ! ! A25 A(3,8,7) 119.5931 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.7722 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.633 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.5086 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.7506 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.5211 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.132 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.5723 estimate D2E/DX2 ! ! A33 A(17,16,25) 120.2953 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.1549 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.7956 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.0495 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.9034 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.0221 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.0733 estimate D2E/DX2 ! ! A40 A(18,19,20) 119.9457 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.1522 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.902 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.3298 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.5728 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.0829 estimate D2E/DX2 ! ! A46 A(1,26,27) 105.6166 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 56.0369 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -123.0094 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 179.0464 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -61.1376 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 119.8161 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 59.661 estimate D2E/DX2 ! ! D8 D(2,1,15,20) -125.7502 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -63.9515 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 110.6374 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 173.6603 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -11.7509 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 0.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 122.2484 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -116.0925 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 175.6177 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -4.9506 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -5.3928 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 174.0389 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 179.6848 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.29 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.2249 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.7499 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.3855 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.1596 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.0296 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.5747 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.2286 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.9496 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.7454 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.0764 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.0233 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.9551 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.7975 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.2242 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.2807 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.8053 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.6976 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.2164 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.2828 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.8239 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.8025 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.2614 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 175.9845 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -4.2334 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 1.3285 estimate D2E/DX2 ! ! D47 D(20,15,16,25) -178.8894 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -175.8832 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 5.5065 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -1.295 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.9053 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.7283 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.3044 estimate D2E/DX2 ! ! D54 D(25,16,17,18) 179.4912 estimate D2E/DX2 ! ! D55 D(25,16,17,24) -0.4762 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.0846 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.7039 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.9481 estimate D2E/DX2 ! ! D59 D(24,17,18,23) -0.3289 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.0484 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8576 estimate D2E/DX2 ! ! D62 D(23,18,19,20) -179.6675 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.2385 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.6594 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.2626 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.2468 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.6437 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.535353 3 6 0 1.232968 0.000000 2.377665 4 6 0 1.039199 0.096571 3.771419 5 6 0 2.132060 0.097408 4.636092 6 6 0 3.433720 -0.002728 4.125873 7 6 0 3.628936 -0.103925 2.744526 8 6 0 2.540947 -0.100557 1.865285 9 1 0 2.694888 -0.181845 0.797197 10 1 0 4.634480 -0.185017 2.342377 11 1 0 4.285767 -0.001369 4.799518 12 1 0 1.969070 0.173137 5.707132 13 1 0 0.023847 0.168898 4.144160 14 8 0 -1.123757 -0.018706 2.052027 15 6 0 0.795010 -1.180292 -0.501253 16 6 0 0.398996 -2.481538 -0.148583 17 6 0 1.074110 -3.586030 -0.672570 18 6 0 2.139901 -3.401862 -1.564464 19 6 0 2.528792 -2.108707 -1.928707 20 6 0 1.852281 -1.000955 -1.402676 21 1 0 2.160492 0.005816 -1.675027 22 1 0 3.355342 -1.961311 -2.617503 23 1 0 2.666415 -4.262030 -1.966837 24 1 0 0.770711 -4.589035 -0.387480 25 1 0 -0.433296 -2.621938 0.536950 26 8 0 -1.331636 -0.022166 -0.531522 27 1 0 -1.924079 -0.032028 0.244219 28 1 0 0.514465 0.933399 -0.276100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535353 0.000000 3 C 2.678339 1.493217 0.000000 4 C 3.913165 2.467641 1.410469 0.000000 5 C 5.103775 3.764273 2.432766 1.393558 0.000000 6 C 5.367800 4.301307 2.810614 2.422649 1.401667 7 C 4.551088 3.826497 2.426118 2.793107 2.420577 8 C 3.153697 2.564249 1.408351 2.434636 2.807802 9 H 2.816205 2.800065 2.160591 3.415379 3.889970 10 H 5.196092 4.707858 3.406723 3.879110 3.406317 11 H 6.434530 5.387260 3.896788 3.406873 2.162156 12 H 6.039749 4.616379 3.414261 2.148839 1.086015 13 H 4.147669 2.614377 2.147325 1.084024 2.166027 14 O 2.339657 1.236985 2.379189 2.765497 4.158271 15 C 1.508769 2.484531 3.142143 4.466064 5.460086 16 C 2.517798 3.025371 3.638058 4.735284 5.705049 17 C 3.803377 4.346061 4.710497 5.771638 6.547432 18 C 4.312701 5.075501 5.285411 6.474737 7.119821 19 C 3.815933 4.779241 4.966955 6.290753 6.936924 20 C 2.529892 3.614536 3.959347 5.351347 6.144216 21 H 2.733766 3.869664 4.157481 5.561412 6.311848 22 H 4.685764 5.687818 5.770868 7.100543 7.638677 23 H 5.398437 6.126990 6.252549 7.387341 7.930253 24 H 4.669409 5.034931 5.377635 6.270840 7.003735 25 H 2.711202 2.838857 3.610986 4.474407 5.547870 26 O 1.433967 2.458804 3.878279 4.914291 6.222195 27 H 1.939780 2.317355 3.810454 4.608546 5.979763 28 H 1.100972 2.101731 2.903437 4.166298 5.238810 6 7 8 9 10 6 C 0.000000 7 C 1.398739 0.000000 8 C 2.432463 1.398856 0.000000 9 H 3.414387 2.161159 1.082181 0.000000 10 H 2.157756 1.086010 2.148868 2.479841 0.000000 11 H 1.086178 2.159847 3.415254 4.310689 2.488547 12 H 2.162523 3.407191 3.893808 4.975971 4.307465 13 H 3.414239 3.876864 3.406122 4.296469 4.962823 14 O 5.007164 4.803634 3.670371 4.022842 5.767950 15 C 5.455250 4.441259 3.132830 2.508467 4.880404 16 C 5.798709 4.945264 3.783211 3.384407 5.423857 17 C 6.436838 5.507153 4.554211 4.046679 5.773477 18 C 6.753371 5.626811 4.777304 4.031620 5.642201 19 C 6.473946 5.202746 4.292690 3.342295 5.135822 20 C 5.836288 4.600048 3.458980 2.494066 4.736223 21 H 5.938992 4.658414 3.562284 2.536275 4.721925 22 H 7.022486 5.681205 4.921487 3.906773 5.421423 23 H 7.473388 6.357139 5.658512 4.928347 6.250172 24 H 6.963921 6.172125 5.324953 4.952700 6.463452 25 H 5.890199 5.264552 4.119218 3.975842 5.905972 26 O 6.663357 5.945288 4.554966 4.243098 6.624225 27 H 6.616201 6.090376 4.750684 4.654362 6.887697 28 H 5.364304 4.460959 3.124295 2.673945 5.008173 11 12 13 14 15 11 H 0.000000 12 H 2.494253 0.000000 13 H 4.315373 2.495354 0.000000 14 O 6.067285 4.791886 2.393577 0.000000 15 C 6.455495 6.461752 4.898456 3.398557 0.000000 16 C 6.763278 6.618295 5.058971 3.636894 1.405150 17 C 7.287543 7.458746 6.197050 4.997985 2.427926 18 C 7.527839 8.104685 7.058074 5.930954 2.806159 19 C 7.266144 7.989126 6.952837 5.792708 2.430140 20 C 6.737079 7.207045 5.956435 4.664396 1.400909 21 H 6.814439 7.386536 6.201192 4.967678 2.156186 22 H 7.727824 8.705008 7.833054 6.755779 3.412302 23 H 8.158376 8.890827 7.997536 6.965807 3.891941 24 H 7.765774 7.826791 6.612980 5.516169 3.410729 25 H 6.877966 6.349377 4.583635 3.090147 2.159849 26 O 7.744393 7.060708 4.871944 2.591901 2.421733 27 H 7.701550 6.711343 4.363981 1.977085 3.044287 28 H 6.392058 6.204268 4.512634 3.001742 2.144082 16 17 18 19 20 16 C 0.000000 17 C 1.396512 0.000000 18 C 2.425380 1.401893 0.000000 19 C 2.800693 2.424142 1.398628 0.000000 20 C 2.424235 2.796644 2.423480 1.400532 0.000000 21 H 3.408788 3.884135 3.409534 2.161297 1.087547 22 H 3.886668 3.409765 2.159022 1.085979 2.158074 23 H 3.408430 2.160449 1.085822 2.158054 3.408182 24 H 2.153321 1.085977 2.160868 3.408557 3.882620 25 H 1.087372 2.159789 3.412561 3.888038 3.407873 26 O 3.031540 4.302166 4.953876 4.605288 3.443002 27 H 3.398686 4.739258 5.580596 5.372361 4.232254 28 H 3.419267 4.571174 4.805873 4.005375 2.607805 21 22 23 24 25 21 H 0.000000 22 H 2.487070 0.000000 23 H 4.307624 2.488231 0.000000 24 H 4.970103 4.307929 2.488974 0.000000 25 H 4.304146 4.974011 4.308952 2.484689 0.000000 26 O 3.674689 5.484466 6.001749 5.029603 2.950840 27 H 4.513165 6.307446 6.622260 5.331722 3.002625 28 H 2.350917 4.683171 5.872134 5.529498 3.768252 26 27 28 26 O 0.000000 27 H 0.976145 0.000000 28 H 2.094381 2.673814 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.746931 1.439132 -0.792705 2 6 0 0.624064 1.456412 -0.101776 3 6 0 1.580724 0.309897 -0.099631 4 6 0 2.833549 0.540824 0.505781 5 6 0 3.787287 -0.473788 0.560115 6 6 0 3.505693 -1.734737 0.016626 7 6 0 2.262250 -1.968490 -0.579763 8 6 0 1.298072 -0.957147 -0.645672 9 1 0 0.335840 -1.141756 -1.105177 10 1 0 2.036010 -2.943973 -1.000079 11 1 0 4.249126 -2.525537 0.058172 12 1 0 4.748329 -0.282594 1.028380 13 1 0 3.028236 1.522126 0.923215 14 8 0 0.891199 2.509326 0.489952 15 6 0 -1.556581 0.277829 -0.270954 16 6 0 -1.851897 0.200760 1.100649 17 6 0 -2.670015 -0.822040 1.585219 18 6 0 -3.212575 -1.767314 0.703522 19 6 0 -2.932161 -1.686509 -0.664323 20 6 0 -2.111085 -0.661244 -1.150281 21 1 0 -1.881845 -0.603312 -2.211813 22 1 0 -3.348437 -2.417974 -1.350634 23 1 0 -3.844502 -2.564491 1.083241 24 1 0 -2.885507 -0.883030 2.647853 25 1 0 -1.436559 0.940003 1.781377 26 8 0 -1.451713 2.673947 -0.606230 27 1 0 -0.861412 3.234707 -0.067757 28 1 0 -0.517531 1.278137 -1.857410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8020664 0.4045516 0.3128212 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.6753303014 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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) = -686.856666525 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0025 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1160694264 words. Actual scratch disk usage= 1144781816 words. GetIJB would need an additional 55143756 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1061807037D+00 E2= -0.2899956297D+00 alpha-beta T2 = 0.5421612632D+00 E2= -0.1553316179D+01 beta-beta T2 = 0.1061807037D+00 E2= -0.2899956297D+00 ANorm= 0.1324583961D+01 E2 = -0.2133307438D+01 EUMP2 = -0.68898997396345D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.92D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.69D-05 Max=2.65D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.75D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.01D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.65D-06 Max=4.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.47D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.67D-07 Max=9.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.24D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-08 Max=3.51D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.32D-09 Max=2.55D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-09 Max=7.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.50D-10 Max=2.33D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.75D-10 Max=5.39D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.81D-11 Max=2.81D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.92D-11 Max=7.79D-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. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56702 -20.55809 -11.35017 -11.30250 -11.26029 Alpha occ. eigenvalues -- -11.25962 -11.25913 -11.25439 -11.25019 -11.24893 Alpha occ. eigenvalues -- -11.24860 -11.24492 -11.24393 -11.24339 -11.24244 Alpha occ. eigenvalues -- -11.24153 -1.39917 -1.34057 -1.16485 -1.15464 Alpha occ. eigenvalues -- -1.06300 -1.03374 -1.02593 -1.01729 -0.95446 Alpha occ. eigenvalues -- -0.86726 -0.83863 -0.83303 -0.81144 -0.76243 Alpha occ. eigenvalues -- -0.72619 -0.70235 -0.69169 -0.66202 -0.65598 Alpha occ. eigenvalues -- -0.63772 -0.62600 -0.61933 -0.60180 -0.59927 Alpha occ. eigenvalues -- -0.58960 -0.57578 -0.54402 -0.53710 -0.51985 Alpha occ. eigenvalues -- -0.51119 -0.50797 -0.49793 -0.49576 -0.49208 Alpha occ. eigenvalues -- -0.44815 -0.43087 -0.35208 -0.34514 -0.33804 Alpha occ. eigenvalues -- -0.32889 Alpha virt. eigenvalues -- 0.07284 0.12621 0.13060 0.13773 0.20110 Alpha virt. eigenvalues -- 0.23236 0.23824 0.26169 0.27683 0.28847 Alpha virt. eigenvalues -- 0.29848 0.30447 0.30863 0.32695 0.33231 Alpha virt. eigenvalues -- 0.33838 0.34697 0.35178 0.36073 0.39246 Alpha virt. eigenvalues -- 0.43221 0.43672 0.44822 0.46220 0.46633 Alpha virt. eigenvalues -- 0.46944 0.48455 0.51004 0.51405 0.52758 Alpha virt. eigenvalues -- 0.54556 0.59696 0.64802 0.69261 0.71135 Alpha virt. eigenvalues -- 0.72237 0.73134 0.73899 0.75315 0.75773 Alpha virt. eigenvalues -- 0.76380 0.77442 0.78601 0.79408 0.80372 Alpha virt. eigenvalues -- 0.80624 0.81363 0.82219 0.82454 0.82691 Alpha virt. eigenvalues -- 0.83098 0.83335 0.84265 0.86901 0.87032 Alpha virt. eigenvalues -- 0.88338 0.89177 0.90855 0.91762 0.94993 Alpha virt. eigenvalues -- 0.95348 0.98061 1.00024 1.01339 1.03657 Alpha virt. eigenvalues -- 1.06127 1.07099 1.08535 1.08933 1.09963 Alpha virt. eigenvalues -- 1.10169 1.10311 1.11031 1.12169 1.12395 Alpha virt. eigenvalues -- 1.13212 1.15511 1.16150 1.16831 1.18743 Alpha virt. eigenvalues -- 1.19765 1.20487 1.21753 1.23007 1.25262 Alpha virt. eigenvalues -- 1.27108 1.28231 1.29675 1.30422 1.32350 Alpha virt. eigenvalues -- 1.33818 1.35557 1.37361 1.38730 1.40472 Alpha virt. eigenvalues -- 1.41919 1.42771 1.44990 1.46096 1.50078 Alpha virt. eigenvalues -- 1.50961 1.53352 1.57308 1.58134 1.59410 Alpha virt. eigenvalues -- 1.62207 1.64955 1.67762 1.68189 1.69296 Alpha virt. eigenvalues -- 1.70957 1.71644 1.72790 1.74526 1.75380 Alpha virt. eigenvalues -- 1.75905 1.77450 1.78121 1.78417 1.79255 Alpha virt. eigenvalues -- 1.89251 1.91575 1.97903 2.00416 2.04784 Alpha virt. eigenvalues -- 2.05748 2.06838 2.07854 2.09475 2.12588 Alpha virt. eigenvalues -- 2.14160 2.14580 2.16049 2.17559 2.19556 Alpha virt. eigenvalues -- 2.22377 2.25038 2.25738 2.28324 2.29943 Alpha virt. eigenvalues -- 2.30445 2.32057 2.35828 2.36542 2.38009 Alpha virt. eigenvalues -- 2.38863 2.42238 2.43986 2.44260 2.45126 Alpha virt. eigenvalues -- 2.46300 2.46629 2.47489 2.49179 2.53684 Alpha virt. eigenvalues -- 2.58114 2.59107 2.60383 2.61840 2.62894 Alpha virt. eigenvalues -- 2.63386 2.65279 2.69663 2.71520 2.73844 Alpha virt. eigenvalues -- 2.81461 2.84584 2.88571 2.90691 2.92064 Alpha virt. eigenvalues -- 2.92888 2.93792 2.95833 2.98302 3.00139 Alpha virt. eigenvalues -- 3.00909 3.06657 3.07703 3.08481 3.09507 Alpha virt. eigenvalues -- 3.09951 3.11424 3.14162 3.19863 3.25289 Alpha virt. eigenvalues -- 3.28582 3.33861 3.36551 3.44520 3.52294 Alpha virt. eigenvalues -- 3.77037 3.77787 4.24934 4.45941 4.49706 Alpha virt. eigenvalues -- 4.51319 4.52709 4.55854 4.56459 4.62857 Alpha virt. eigenvalues -- 4.73585 4.75334 4.77664 4.81929 4.85197 Alpha virt. eigenvalues -- 4.98756 5.13691 5.15180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816300 0.358901 -0.086134 0.004013 0.000006 -0.000008 2 C 0.358901 4.513468 0.325950 -0.034459 0.002657 -0.000093 3 C -0.086134 0.325950 5.037582 0.528480 -0.043276 -0.028486 4 C 0.004013 -0.034459 0.528480 4.909840 0.530816 -0.041718 5 C 0.000006 0.002657 -0.043276 0.530816 4.934132 0.536643 6 C -0.000008 -0.000093 -0.028486 -0.041718 0.536643 4.880100 7 C -0.000019 0.002547 -0.034962 -0.033394 -0.042854 0.546304 8 C -0.000680 -0.024351 0.528599 -0.047578 -0.032402 -0.043687 9 H -0.000113 -0.001779 -0.031306 0.002551 0.000040 0.002195 10 H 0.000002 -0.000071 0.001621 0.000250 0.002309 -0.028816 11 H 0.000000 0.000004 0.000203 0.002149 -0.028916 0.380789 12 H 0.000001 -0.000076 0.002008 -0.028644 0.382842 -0.029602 13 H 0.000251 -0.004665 -0.025809 0.375272 -0.027546 0.002072 14 O -0.069948 0.517515 -0.079386 -0.000035 0.000749 -0.000008 15 C 0.285418 -0.048556 0.005241 -0.000130 -0.000009 0.000000 16 C -0.040568 -0.008472 0.000822 -0.000173 0.000001 0.000000 17 C 0.002294 -0.000016 -0.000110 -0.000003 0.000000 0.000000 18 C 0.000022 0.000022 0.000017 0.000000 0.000000 0.000000 19 C 0.003174 -0.000144 0.000024 0.000000 0.000000 0.000000 20 C -0.036282 0.001335 0.000526 0.000013 -0.000001 0.000000 21 H -0.003099 0.000071 0.000041 0.000000 0.000000 0.000000 22 H -0.000085 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000091 -0.000005 -0.000001 0.000000 0.000000 0.000000 25 H -0.001970 0.002601 0.000139 -0.000015 0.000000 0.000000 26 O 0.263255 -0.027483 0.002625 -0.000017 0.000000 0.000000 27 H -0.035785 -0.010314 0.001580 -0.000049 0.000000 0.000000 28 H 0.420061 -0.055483 0.005475 -0.000309 -0.000007 0.000001 7 8 9 10 11 12 1 C -0.000019 -0.000680 -0.000113 0.000002 0.000000 0.000001 2 C 0.002547 -0.024351 -0.001779 -0.000071 0.000004 -0.000076 3 C -0.034962 0.528599 -0.031306 0.001621 0.000203 0.002008 4 C -0.033394 -0.047578 0.002551 0.000250 0.002149 -0.028644 5 C -0.042854 -0.032402 0.000040 0.002309 -0.028916 0.382842 6 C 0.546304 -0.043687 0.002195 -0.028816 0.380789 -0.029602 7 C 4.912631 0.540703 -0.023272 0.382645 -0.028595 0.002357 8 C 0.540703 4.929517 0.366688 -0.028615 0.002383 0.000177 9 H -0.023272 0.366688 0.434951 -0.000890 -0.000089 0.000008 10 H 0.382645 -0.028615 -0.000890 0.461947 -0.001235 -0.000098 11 H -0.028595 0.002383 -0.000089 -0.001235 0.458572 -0.001235 12 H 0.002357 0.000177 0.000008 -0.000098 -0.001235 0.460780 13 H 0.000023 0.002562 -0.000089 0.000008 -0.000082 -0.001052 14 O -0.000040 0.002080 0.000003 0.000000 0.000000 0.000000 15 C 0.000153 -0.008160 0.001881 -0.000001 0.000000 0.000000 16 C 0.000022 0.000782 -0.000713 -0.000001 0.000000 0.000000 17 C -0.000004 0.000148 -0.000299 0.000000 0.000000 0.000000 18 C -0.000006 0.000127 -0.000057 0.000000 0.000000 0.000000 19 C -0.000009 -0.000639 0.000866 0.000002 0.000000 0.000000 20 C 0.000129 -0.009170 0.006462 -0.000005 0.000000 0.000000 21 H -0.000003 -0.000017 -0.000235 0.000001 0.000000 0.000000 22 H 0.000000 -0.000008 0.000022 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000002 -0.000044 0.000010 0.000000 0.000000 0.000000 26 O 0.000000 -0.000055 0.000027 0.000000 0.000000 0.000000 27 H 0.000000 -0.000041 -0.000002 0.000000 0.000000 0.000000 28 H 0.000002 0.000138 0.000121 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000251 -0.069948 0.285418 -0.040568 0.002294 0.000022 2 C -0.004665 0.517515 -0.048556 -0.008472 -0.000016 0.000022 3 C -0.025809 -0.079386 0.005241 0.000822 -0.000110 0.000017 4 C 0.375272 -0.000035 -0.000130 -0.000173 -0.000003 0.000000 5 C -0.027546 0.000749 -0.000009 0.000001 0.000000 0.000000 6 C 0.002072 -0.000008 0.000000 0.000000 0.000000 0.000000 7 C 0.000023 -0.000040 0.000153 0.000022 -0.000004 -0.000006 8 C 0.002562 0.002080 -0.008160 0.000782 0.000148 0.000127 9 H -0.000089 0.000003 0.001881 -0.000713 -0.000299 -0.000057 10 H 0.000008 0.000000 -0.000001 -0.000001 0.000000 0.000000 11 H -0.000082 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001052 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.412591 0.009170 -0.000008 -0.000005 0.000000 0.000000 14 O 0.009170 8.215446 -0.002138 0.000998 0.000029 0.000000 15 C -0.000008 -0.002138 5.001645 0.522546 -0.037463 -0.031481 16 C -0.000005 0.000998 0.522546 4.930803 0.539915 -0.044323 17 C 0.000000 0.000029 -0.037463 0.539915 4.895421 0.543537 18 C 0.000000 0.000000 -0.031481 -0.044323 0.543537 4.897779 19 C 0.000000 0.000001 -0.041918 -0.033509 -0.041685 0.551154 20 C 0.000000 -0.000062 0.565874 -0.042652 -0.035199 -0.043526 21 H 0.000000 0.000000 -0.034436 0.002536 0.000074 0.002416 22 H 0.000000 0.000000 0.002268 0.000164 0.002392 -0.029411 23 H 0.000000 0.000000 0.000188 0.002488 -0.029689 0.382175 24 H 0.000000 0.000000 0.001960 -0.029246 0.382079 -0.029509 25 H 0.000002 0.001747 -0.032952 0.376857 -0.024311 0.002205 26 O 0.000003 -0.018338 -0.075219 0.007138 0.000364 -0.000004 27 H -0.000010 0.030425 0.003708 0.000473 0.000013 0.000000 28 H -0.000015 0.001375 -0.073421 0.005697 0.000052 -0.000047 19 20 21 22 23 24 1 C 0.003174 -0.036282 -0.003099 -0.000085 0.000004 -0.000091 2 C -0.000144 0.001335 0.000071 0.000001 0.000000 -0.000005 3 C 0.000024 0.000526 0.000041 0.000000 0.000000 -0.000001 4 C 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C -0.000009 0.000129 -0.000003 0.000000 0.000000 0.000000 8 C -0.000639 -0.009170 -0.000017 -0.000008 0.000000 0.000000 9 H 0.000866 0.006462 -0.000235 0.000022 0.000000 0.000000 10 H 0.000002 -0.000005 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000062 0.000000 0.000000 0.000000 0.000000 15 C -0.041918 0.565874 -0.034436 0.002268 0.000188 0.001960 16 C -0.033509 -0.042652 0.002536 0.000164 0.002488 -0.029246 17 C -0.041685 -0.035199 0.000074 0.002392 -0.029689 0.382079 18 C 0.551154 -0.043526 0.002416 -0.029411 0.382175 -0.029509 19 C 4.899977 0.533619 -0.027566 0.381696 -0.030167 0.002396 20 C 0.533619 4.938653 0.382074 -0.029859 0.002478 0.000212 21 H -0.027566 0.382074 0.471795 -0.001369 -0.000099 0.000009 22 H 0.381696 -0.029859 -0.001369 0.469873 -0.001407 -0.000100 23 H -0.030167 0.002478 -0.000099 -0.001407 0.469648 -0.001356 24 H 0.002396 0.000212 0.000009 -0.000100 -0.001356 0.466353 25 H 0.000134 0.002299 -0.000104 0.000009 -0.000097 -0.001128 26 O 0.000000 -0.000740 0.000047 0.000001 0.000000 0.000000 27 H 0.000003 -0.000128 -0.000001 0.000000 0.000000 0.000000 28 H 0.000408 -0.004603 0.001683 -0.000003 0.000000 0.000002 25 26 27 28 1 C -0.001970 0.263255 -0.035785 0.420061 2 C 0.002601 -0.027483 -0.010314 -0.055483 3 C 0.000139 0.002625 0.001580 0.005475 4 C -0.000015 -0.000017 -0.000049 -0.000309 5 C 0.000000 0.000000 0.000000 -0.000007 6 C 0.000000 0.000000 0.000000 0.000001 7 C 0.000002 0.000000 0.000000 0.000002 8 C -0.000044 -0.000055 -0.000041 0.000138 9 H 0.000010 0.000027 -0.000002 0.000121 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000002 0.000003 -0.000010 -0.000015 14 O 0.001747 -0.018338 0.030425 0.001375 15 C -0.032952 -0.075219 0.003708 -0.073421 16 C 0.376857 0.007138 0.000473 0.005697 17 C -0.024311 0.000364 0.000013 0.000052 18 C 0.002205 -0.000004 0.000000 -0.000047 19 C 0.000134 0.000000 0.000003 0.000408 20 C 0.002299 -0.000740 -0.000128 -0.004603 21 H -0.000104 0.000047 -0.000001 0.001683 22 H 0.000009 0.000001 0.000000 -0.000003 23 H -0.000097 0.000000 0.000000 0.000000 24 H -0.001128 0.000000 0.000000 0.000002 25 H 0.450461 0.001142 0.000086 0.000083 26 O 0.001142 8.392209 0.251644 -0.032908 27 H 0.000086 0.251644 0.274660 0.003525 28 H 0.000083 -0.032908 0.003525 0.539603 Mulliken charges: 1 1 C 0.121080 2 C 0.490894 3 C -0.111463 4 C -0.166860 5 C -0.215185 6 C -0.175688 7 C -0.224362 8 C -0.178455 9 H 0.243023 10 H 0.210946 11 H 0.216052 12 H 0.212536 13 H 0.257326 14 O -0.609585 15 C -0.004989 16 C -0.191579 17 C -0.197539 18 C -0.201088 19 C -0.197817 20 C -0.231446 21 H 0.206184 22 H 0.205817 23 H 0.205835 24 H 0.208424 25 H 0.222844 26 O -0.763687 27 H 0.480214 28 H 0.188569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309649 2 C 0.490894 3 C -0.111463 4 C 0.090465 5 C -0.002649 6 C 0.040364 7 C -0.013416 8 C 0.064569 14 O -0.609585 15 C -0.004989 16 C 0.031265 17 C 0.010884 18 C 0.004747 19 C 0.008000 20 C -0.025262 26 O -0.283473 Electronic spatial extent (au): = 3617.3084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6442 Y= -4.0840 Z= -0.2487 Tot= 4.4096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0981 YY= -95.6312 ZZ= -89.0017 XY= 3.7313 XZ= -1.0658 YZ= 2.9475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8122 YY= -4.7209 ZZ= 1.9086 XY= 3.7313 XZ= -1.0658 YZ= 2.9475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.5356 YYY= -11.9856 ZZZ= 1.8092 XYY= 4.9950 XXY= -36.7334 XXZ= 22.7053 XZZ= -16.7640 YZZ= 3.6651 YYZ= -1.6633 XYZ= -4.4352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2961.0868 YYYY= -1303.8237 ZZZZ= -439.5486 XXXY= 29.3422 XXXZ= 55.9351 YYYX= -12.4421 YYYZ= 30.3857 ZZZX= -6.6304 ZZZY= 1.5007 XXYY= -681.1649 XXZZ= -582.6743 YYZZ= -302.4515 XXYZ= 8.3340 YYXZ= -26.4727 ZZXY= 23.9518 N-N= 1.013675330301D+03 E-N=-3.632067323994D+03 KE= 6.851600746722D+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 0.005087942 0.000407542 0.002913796 2 6 -0.014943209 -0.004279047 -0.004279055 3 6 0.001056177 0.000369288 0.002216864 4 6 0.002934831 -0.000312929 -0.004600524 5 6 0.000993630 -0.000402666 -0.003320278 6 6 -0.004301236 -0.000078134 -0.002402225 7 6 -0.002555869 0.000797428 -0.001036720 8 6 -0.004791264 0.002554343 0.004728817 9 1 0.002547046 -0.000601116 -0.000317598 10 1 0.001000655 -0.000064321 -0.000059253 11 1 0.000696159 -0.000220848 0.000335950 12 1 0.000219282 0.000189082 0.000887376 13 1 -0.001182727 0.000114431 0.001095645 14 8 -0.000572842 -0.000121017 0.008906656 15 6 -0.003381216 -0.003431323 -0.007688275 16 6 0.003347020 0.002360571 -0.002359220 17 6 0.001915052 0.003496912 -0.000538035 18 6 -0.002273571 0.002676618 0.001729659 19 6 -0.001786675 0.000269287 0.003890094 20 6 -0.000060415 -0.005788233 0.000327468 21 1 -0.000800806 0.001022076 -0.001759278 22 1 0.000541699 0.000063752 -0.001040017 23 1 0.000261007 -0.000807411 -0.000628173 24 1 -0.000280475 -0.000988144 0.000089147 25 1 -0.001175480 0.000005699 0.000042784 26 8 0.018490538 0.000845994 0.002804021 27 1 0.000690199 0.000880014 0.006448311 28 1 -0.001675453 0.001042152 -0.006387936 ------------------------------------------------------------------- Cartesian Forces: Max 0.018490538 RMS 0.003707637 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 0.021268158 RMS 0.003233862 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00538 0.00650 0.00856 0.01242 Eigenvalues --- 0.01505 0.01630 0.01982 0.02038 0.02049 Eigenvalues --- 0.02062 0.02076 0.02080 0.02082 0.02083 Eigenvalues --- 0.02088 0.02089 0.02094 0.02097 0.02105 Eigenvalues --- 0.02106 0.02109 0.02130 0.05783 0.06594 Eigenvalues --- 0.07712 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18272 0.20415 0.21998 Eigenvalues --- 0.22000 0.22000 0.22000 0.23440 0.23477 Eigenvalues --- 0.24886 0.24998 0.24999 0.25000 0.28935 Eigenvalues --- 0.31475 0.33099 0.33575 0.35098 0.35118 Eigenvalues --- 0.35258 0.35277 0.35278 0.35281 0.35282 Eigenvalues --- 0.35300 0.35512 0.35732 0.40425 0.40900 Eigenvalues --- 0.41384 0.41395 0.41476 0.44553 0.44924 Eigenvalues --- 0.45111 0.45390 0.45658 0.45702 0.46004 Eigenvalues --- 0.46390 0.52141 0.88237 RFO step: Lambda=-9.10906224D-03 EMin= 2.98291398D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18397371 RMS(Int)= 0.00586676 Iteration 2 RMS(Cart)= 0.01895475 RMS(Int)= 0.00054964 Iteration 3 RMS(Cart)= 0.00017626 RMS(Int)= 0.00054815 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00054815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90140 0.00216 0.00000 0.00722 0.00722 2.90862 R2 2.85116 0.00157 0.00000 0.00483 0.00483 2.85599 R3 2.70980 -0.02127 0.00000 -0.05145 -0.05145 2.65835 R4 2.08054 0.00170 0.00000 0.00494 0.00494 2.08547 R5 2.82177 -0.00419 0.00000 -0.01231 -0.01231 2.80946 R6 2.33756 0.00424 0.00000 0.00476 0.00476 2.34232 R7 2.66540 -0.00485 0.00000 -0.01087 -0.01086 2.65454 R8 2.66140 -0.00415 0.00000 -0.00932 -0.00930 2.65209 R9 2.63344 -0.00244 0.00000 -0.00504 -0.00505 2.62840 R10 2.04851 0.00149 0.00000 0.00410 0.00410 2.05260 R11 2.64877 -0.00336 0.00000 -0.00711 -0.00713 2.64163 R12 2.05227 0.00086 0.00000 0.00236 0.00236 2.05463 R13 2.64323 -0.00302 0.00000 -0.00641 -0.00642 2.63681 R14 2.05258 0.00075 0.00000 0.00209 0.00209 2.05466 R15 2.64345 -0.00415 0.00000 -0.00896 -0.00896 2.63450 R16 2.05226 0.00095 0.00000 0.00263 0.00263 2.05490 R17 2.04503 0.00072 0.00000 0.00197 0.00197 2.04699 R18 2.65535 -0.00442 0.00000 -0.00977 -0.00979 2.64556 R19 2.64733 -0.00166 0.00000 -0.00360 -0.00361 2.64372 R20 2.63902 -0.00256 0.00000 -0.00549 -0.00550 2.63352 R21 2.05483 0.00093 0.00000 0.00257 0.00257 2.05740 R22 2.64919 -0.00340 0.00000 -0.00733 -0.00732 2.64187 R23 2.05220 0.00101 0.00000 0.00280 0.00280 2.05500 R24 2.64302 -0.00275 0.00000 -0.00579 -0.00578 2.63725 R25 2.05191 0.00100 0.00000 0.00276 0.00276 2.05467 R26 2.64662 -0.00327 0.00000 -0.00697 -0.00696 2.63966 R27 2.05220 0.00108 0.00000 0.00299 0.00299 2.05519 R28 2.05517 0.00116 0.00000 0.00322 0.00322 2.05839 R29 1.84465 0.00470 0.00000 0.00885 0.00885 1.85350 A1 1.90946 0.00994 0.00000 0.04710 0.04506 1.95452 A2 1.95052 -0.01157 0.00000 -0.07231 -0.07151 1.87901 A3 1.82428 0.00512 0.00000 0.06845 0.06639 1.89067 A4 1.93273 -0.00078 0.00000 -0.02160 -0.02106 1.91168 A5 1.91100 -0.00186 0.00000 0.01539 0.01227 1.92327 A6 1.93273 -0.00034 0.00000 -0.03034 -0.02919 1.90355 A7 2.17013 -0.00711 0.00000 -0.02703 -0.02813 2.14200 A8 2.00170 0.01271 0.00000 0.04944 0.04827 2.04997 A9 2.11124 -0.00559 0.00000 -0.02115 -0.02217 2.08907 A10 2.03082 0.00001 0.00000 0.00026 0.00010 2.03093 A11 2.16716 -0.00079 0.00000 -0.00284 -0.00299 2.16417 A12 2.08516 0.00079 0.00000 0.00283 0.00275 2.08790 A13 2.10068 -0.00068 0.00000 -0.00287 -0.00285 2.09783 A14 2.06351 0.00098 0.00000 0.00519 0.00518 2.06869 A15 2.11900 -0.00029 0.00000 -0.00233 -0.00234 2.11666 A16 2.09713 -0.00023 0.00000 -0.00049 -0.00050 2.09663 A17 2.08779 0.00047 0.00000 0.00234 0.00234 2.09013 A18 2.09826 -0.00024 0.00000 -0.00184 -0.00183 2.09643 A19 2.08778 0.00053 0.00000 0.00278 0.00276 2.09053 A20 2.09743 -0.00007 0.00000 -0.00026 -0.00025 2.09718 A21 2.09797 -0.00046 0.00000 -0.00252 -0.00251 2.09546 A22 2.10831 -0.00100 0.00000 -0.00436 -0.00437 2.10394 A23 2.09477 0.00018 0.00000 0.00026 0.00026 2.09503 A24 2.08011 0.00082 0.00000 0.00411 0.00410 2.08421 A25 2.08729 0.00059 0.00000 0.00216 0.00219 2.08948 A26 2.09042 0.00226 0.00000 0.01400 0.01398 2.10440 A27 2.10544 -0.00285 0.00000 -0.01619 -0.01620 2.08924 A28 2.08582 -0.00235 0.00000 -0.00862 -0.00864 2.07717 A29 2.10750 0.00314 0.00000 0.01270 0.01269 2.12018 A30 2.08604 -0.00076 0.00000 -0.00298 -0.00303 2.08301 A31 2.09670 0.00060 0.00000 0.00211 0.00210 2.09879 A32 2.08693 -0.00044 0.00000 -0.00190 -0.00189 2.08504 A33 2.09955 -0.00016 0.00000 -0.00022 -0.00021 2.09934 A34 2.09710 0.00009 0.00000 0.00011 0.00010 2.09720 A35 2.09083 0.00008 0.00000 0.00070 0.00069 2.09152 A36 2.09526 -0.00017 0.00000 -0.00082 -0.00082 2.09444 A37 2.09271 -0.00019 0.00000 -0.00076 -0.00075 2.09196 A38 2.09478 0.00009 0.00000 0.00035 0.00032 2.09510 A39 2.09567 0.00011 0.00000 0.00047 0.00044 2.09612 A40 2.09345 -0.00016 0.00000 -0.00056 -0.00059 2.09285 A41 2.09705 0.00001 0.00000 -0.00014 -0.00021 2.09684 A42 2.09269 0.00015 0.00000 0.00073 0.00067 2.09335 A43 2.10015 0.00041 0.00000 0.00173 0.00170 2.10185 A44 2.08694 -0.00011 0.00000 -0.00019 -0.00022 2.08672 A45 2.09584 -0.00029 0.00000 -0.00123 -0.00127 2.09458 A46 1.84336 -0.00825 0.00000 -0.04880 -0.04880 1.79455 D1 0.97803 0.00475 0.00000 0.23122 0.23331 1.21134 D2 -2.14692 0.00356 0.00000 0.14527 0.14607 -2.00085 D3 3.12495 0.00290 0.00000 0.18779 0.18877 -2.96947 D4 0.00000 0.00172 0.00000 0.10183 0.10153 0.10153 D5 -1.06705 -0.00049 0.00000 0.15493 0.15379 -0.91326 D6 2.09118 -0.00168 0.00000 0.06898 0.06655 2.15773 D7 1.04128 -0.00721 0.00000 -0.12058 -0.12099 0.92029 D8 -2.19475 -0.00692 0.00000 -0.10733 -0.10771 -2.30246 D9 -1.11616 0.00110 0.00000 -0.04703 -0.04681 -1.16298 D10 1.93099 0.00139 0.00000 -0.03377 -0.03353 1.89745 D11 3.03094 0.00329 0.00000 -0.00502 -0.00486 3.02608 D12 -0.20509 0.00358 0.00000 0.00824 0.00841 -0.19668 D13 0.00000 -0.00119 0.00000 0.03277 0.03259 0.03259 D14 2.13364 0.00293 0.00000 0.02731 0.02812 2.16176 D15 -2.02620 -0.00019 0.00000 0.01156 0.01093 -2.01527 D16 3.06511 -0.00018 0.00000 -0.00903 -0.00803 3.05708 D17 -0.08640 0.00060 0.00000 0.02144 0.02239 -0.06402 D18 -0.09412 0.00124 0.00000 0.08268 0.08173 -0.01239 D19 3.03755 0.00202 0.00000 0.11314 0.11214 -3.13349 D20 3.13609 0.00038 0.00000 0.01536 0.01540 -3.13170 D21 -0.00506 0.00044 0.00000 0.01768 0.01771 0.01265 D22 0.00393 -0.00035 0.00000 -0.01356 -0.01358 -0.00965 D23 -3.13723 -0.00028 0.00000 -0.01124 -0.01126 3.13470 D24 -3.13087 -0.00057 0.00000 -0.02188 -0.02185 3.13046 D25 0.00279 -0.00070 0.00000 -0.02611 -0.02613 -0.02334 D26 0.00052 0.00022 0.00000 0.00946 0.00948 0.01000 D27 3.13417 0.00010 0.00000 0.00523 0.00521 3.13938 D28 -0.00399 0.00018 0.00000 0.00670 0.00671 0.00272 D29 3.14071 0.00008 0.00000 0.00322 0.00322 -3.13925 D30 3.13715 0.00012 0.00000 0.00431 0.00433 3.14148 D31 -0.00133 0.00002 0.00000 0.00084 0.00084 -0.00049 D32 -0.00041 0.00011 0.00000 0.00426 0.00426 0.00385 D33 3.14081 0.00005 0.00000 0.00147 0.00147 -3.14091 D34 3.13806 0.00021 0.00000 0.00776 0.00777 -3.13736 D35 -0.00391 0.00014 0.00000 0.00498 0.00498 0.00106 D36 0.00490 -0.00024 0.00000 -0.00837 -0.00837 -0.00348 D37 -3.13819 -0.00007 0.00000 -0.00301 -0.00303 -3.14122 D38 -3.13632 -0.00017 0.00000 -0.00558 -0.00558 3.14129 D39 0.00378 -0.00001 0.00000 -0.00023 -0.00024 0.00354 D40 -0.00494 0.00007 0.00000 0.00145 0.00146 -0.00348 D41 -3.13852 0.00017 0.00000 0.00557 0.00555 -3.13297 D42 3.13815 -0.00010 0.00000 -0.00386 -0.00386 3.13429 D43 0.00456 0.00001 0.00000 0.00026 0.00024 0.00480 D44 3.07151 0.00099 0.00000 0.03020 0.03012 3.10163 D45 -0.07389 0.00089 0.00000 0.02781 0.02774 -0.04615 D46 0.02319 0.00049 0.00000 0.01625 0.01625 0.03944 D47 -3.12221 0.00039 0.00000 0.01386 0.01387 -3.10833 D48 -3.06974 -0.00078 0.00000 -0.03137 -0.03144 -3.10118 D49 0.09611 -0.00124 0.00000 -0.04581 -0.04586 0.05024 D50 -0.02260 -0.00058 0.00000 -0.01842 -0.01841 -0.04102 D51 -3.13994 -0.00103 0.00000 -0.03285 -0.03284 3.11041 D52 -0.01271 -0.00020 0.00000 -0.00701 -0.00705 -0.01976 D53 3.12945 0.00001 0.00000 0.00053 0.00051 3.12997 D54 3.13271 -0.00010 0.00000 -0.00460 -0.00464 3.12807 D55 -0.00831 0.00011 0.00000 0.00294 0.00292 -0.00539 D56 0.00148 -0.00003 0.00000 -0.00027 -0.00027 0.00121 D57 3.13642 0.00031 0.00000 0.01082 0.01082 -3.13594 D58 -3.14069 -0.00023 0.00000 -0.00782 -0.00784 3.13465 D59 -0.00574 0.00011 0.00000 0.00326 0.00325 -0.00249 D60 -0.00085 -0.00006 0.00000 -0.00187 -0.00185 -0.00270 D61 3.13911 0.00056 0.00000 0.01783 0.01783 -3.12625 D62 -3.13579 -0.00040 0.00000 -0.01295 -0.01295 3.13445 D63 0.00416 0.00022 0.00000 0.00674 0.00673 0.01089 D64 0.01151 0.00037 0.00000 0.01130 0.01130 0.02281 D65 3.12872 0.00083 0.00000 0.02583 0.02581 -3.12865 D66 -3.12845 -0.00025 0.00000 -0.00834 -0.00834 -3.13678 D67 -0.01123 0.00021 0.00000 0.00619 0.00617 -0.00506 Item Value Threshold Converged? Maximum Force 0.021268 0.000450 NO RMS Force 0.003234 0.000300 NO Maximum Displacement 0.855352 0.001800 NO RMS Displacement 0.196309 0.001200 NO Predicted change in Energy=-5.695038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163946 -0.031220 0.031293 2 6 0 0.075396 -0.116925 1.565527 3 6 0 1.268837 -0.016567 2.446383 4 6 0 1.024141 -0.006519 3.829594 5 6 0 2.082214 0.096651 4.726482 6 6 0 3.394619 0.194162 4.255111 7 6 0 3.639518 0.192316 2.881431 8 6 0 2.586100 0.089819 1.974038 9 1 0 2.792475 0.081644 0.910688 10 1 0 4.658803 0.267616 2.510168 11 1 0 4.222173 0.274196 4.955774 12 1 0 1.884785 0.101540 5.795661 13 1 0 -0.002693 -0.083360 4.175311 14 8 0 -1.054242 -0.199108 2.069047 15 6 0 0.841504 -1.243460 -0.564946 16 6 0 0.370995 -2.518385 -0.228637 17 6 0 0.945527 -3.652139 -0.800156 18 6 0 1.980155 -3.521844 -1.731299 19 6 0 2.438760 -2.252786 -2.087373 20 6 0 1.860665 -1.117280 -1.514993 21 1 0 2.209142 -0.125633 -1.800765 22 1 0 3.233618 -2.145594 -2.821876 23 1 0 2.423427 -4.407524 -2.179922 24 1 0 0.581996 -4.639649 -0.525858 25 1 0 -0.443324 -2.617065 0.487243 26 8 0 -1.147895 0.066989 -0.467049 27 1 0 -1.690711 0.078640 0.349800 28 1 0 0.719700 0.884676 -0.233605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539175 0.000000 3 C 2.655873 1.486701 0.000000 4 C 3.894565 2.457297 1.404724 0.000000 5 C 5.073550 3.750276 2.423480 1.390889 0.000000 6 C 5.322469 4.283442 2.799080 2.416713 1.397893 7 C 4.500317 3.811849 2.419303 2.789040 2.416311 8 C 3.107369 2.552109 1.403428 2.427362 2.798195 9 H 2.774029 2.801921 2.165520 3.413911 3.881363 10 H 5.141776 4.695512 3.402454 3.876442 3.402952 11 H 6.388505 5.370522 3.886358 3.402130 2.159519 12 H 6.017213 4.606045 3.407493 2.148907 1.087266 13 H 4.147695 2.611168 2.147194 1.086192 2.164031 14 O 2.380044 1.239503 2.360593 2.730621 4.121503 15 C 1.511327 2.528817 3.279631 4.568956 5.597720 16 C 2.509267 3.012210 3.771066 4.817189 5.858318 17 C 3.796477 4.341811 4.884868 5.893328 6.774158 18 C 4.311589 5.107900 5.499633 6.647932 7.403165 19 C 3.820848 4.846759 5.188867 6.485165 7.216343 20 C 2.539563 3.698310 4.153833 5.522515 6.362289 21 H 2.747395 3.985583 4.351360 5.754943 6.532265 22 H 4.694043 5.774008 6.012294 7.327994 7.958084 23 H 5.398774 6.160428 6.481997 7.578993 8.252420 24 H 4.660773 5.008549 5.538849 6.374272 7.229818 25 H 2.695043 2.771726 3.678629 4.487729 5.631495 26 O 1.406739 2.379418 3.786246 4.815006 6.116146 27 H 1.885012 2.152992 3.628175 4.414368 5.778463 28 H 1.103585 2.157593 2.880299 4.170911 5.203834 6 7 8 9 10 6 C 0.000000 7 C 1.395341 0.000000 8 C 2.422371 1.394115 0.000000 9 H 3.400059 2.147919 1.083223 0.000000 10 H 2.156010 1.087404 2.148289 2.464975 0.000000 11 H 1.087281 2.156175 3.406094 4.294628 2.484285 12 H 2.159045 3.402950 3.885458 4.968628 4.303164 13 H 3.409562 3.875025 3.402564 4.300925 4.962401 14 O 4.972514 4.779598 3.653025 4.027138 5.749025 15 C 5.640753 4.665602 3.356737 2.782028 5.129468 16 C 6.050140 5.263427 4.069545 3.731189 5.800702 17 C 6.807922 5.965862 4.938612 4.503259 6.333336 18 C 7.186550 6.150264 5.209683 4.541485 6.286907 19 C 6.865007 5.666512 4.690903 3.816156 5.693716 20 C 6.112854 4.920152 3.762536 2.861751 5.094059 21 H 6.179098 4.906121 3.799692 2.781226 4.973895 22 H 7.455476 6.177240 5.330774 4.368894 6.023739 23 H 7.970469 6.946560 6.124373 5.462664 6.989334 24 H 7.357597 6.656271 5.712598 5.407447 7.065342 25 H 6.068741 5.504030 4.326105 4.234705 6.200427 26 O 6.553578 5.843573 4.461182 4.174313 6.528538 27 H 6.412907 5.901984 4.574865 4.518137 6.709637 28 H 5.270727 4.325291 2.998155 2.500132 4.839998 11 12 13 14 15 11 H 0.000000 12 H 2.489700 0.000000 13 H 4.311202 2.494452 0.000000 14 O 6.033055 4.755620 2.357011 0.000000 15 C 6.649101 6.584435 4.952629 3.409170 0.000000 16 C 7.036205 6.741493 5.046162 3.562260 1.399971 17 C 7.699561 7.647034 6.196014 4.914757 2.422371 18 C 8.009588 8.354229 7.116382 5.889887 2.801418 19 C 7.692341 8.245725 7.063166 5.804695 2.426469 20 C 7.027357 7.411597 6.076237 4.710102 1.398999 21 H 7.061372 7.606741 6.372401 5.062659 2.155741 22 H 8.205148 9.007270 7.980423 6.789380 3.410248 23 H 8.721935 9.177785 8.060611 6.917997 3.888693 24 H 8.212493 8.008604 6.572870 5.397149 3.406314 25 H 7.077712 6.402359 4.496183 2.953276 2.155151 26 O 7.634629 6.958439 4.783890 2.551737 2.384233 27 H 7.497696 6.514760 4.184518 1.854197 2.999470 28 H 6.290441 6.190539 4.571377 3.102202 2.157217 16 17 18 19 20 16 C 0.000000 17 C 1.393600 0.000000 18 C 2.419570 1.398019 0.000000 19 C 2.793044 2.417615 1.395571 0.000000 20 C 2.415972 2.788185 2.417228 1.396848 0.000000 21 H 3.402299 3.877395 3.404631 2.158622 1.089251 22 H 3.880525 3.404760 2.157451 1.087559 2.156473 23 H 3.404238 2.158367 1.087282 2.156780 3.403606 24 H 2.152353 1.087460 2.158106 3.403383 3.875624 25 H 1.088732 2.158167 3.407903 3.881721 3.400980 26 O 3.007994 4.280805 4.925723 4.568468 3.398839 27 H 3.365971 4.710718 5.547046 5.331781 4.185684 28 H 3.420884 4.577627 4.821748 4.029304 2.636586 21 22 23 24 25 21 H 0.000000 22 H 2.484445 0.000000 23 H 4.303983 2.486934 0.000000 24 H 4.964810 4.303848 2.486097 0.000000 25 H 4.298580 4.969151 4.305552 2.483647 0.000000 26 O 3.617402 5.444115 5.975746 5.014821 2.934491 27 H 4.458196 6.265442 6.591760 5.309824 2.973498 28 H 2.386452 4.711844 5.890520 5.533764 3.759579 26 27 28 26 O 0.000000 27 H 0.980830 0.000000 28 H 2.052076 2.607707 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.678247 1.252174 -0.885806 2 6 0 0.628353 1.350989 -0.078284 3 6 0 1.645507 0.266867 -0.059371 4 6 0 2.834800 0.539412 0.636727 5 6 0 3.845417 -0.414421 0.695279 6 6 0 3.683454 -1.648265 0.058490 7 6 0 2.506206 -1.918281 -0.640191 8 6 0 1.487338 -0.968958 -0.705380 9 1 0 0.575829 -1.196021 -1.244792 10 1 0 2.375651 -2.876818 -1.136789 11 1 0 4.472875 -2.394510 0.104463 12 1 0 4.762106 -0.196721 1.237898 13 1 0 2.940843 1.504009 1.124702 14 8 0 0.855103 2.416101 0.513738 15 6 0 -1.624451 0.225290 -0.307604 16 6 0 -1.958567 0.298217 1.049955 17 6 0 -2.865398 -0.606162 1.599389 18 6 0 -3.465180 -1.577433 0.792326 19 6 0 -3.153051 -1.641301 -0.566391 20 6 0 -2.245273 -0.732976 -1.116000 21 1 0 -2.009647 -0.773665 -2.178682 22 1 0 -3.627699 -2.385850 -1.201324 23 1 0 -4.176399 -2.278695 1.221956 24 1 0 -3.111822 -0.550178 2.657081 25 1 0 -1.499854 1.063392 1.673996 26 8 0 -1.289427 2.519042 -0.865304 27 1 0 -0.649210 3.061353 -0.357320 28 1 0 -0.423528 0.991637 -1.927505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8538855 0.3686335 0.3024324 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6406099369 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 0.023712 0.008527 0.004304 Ang= 2.93 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) = -686.861807649 A.U. after 15 cycles NFock= 15 Conv=0.36D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149024864 words. Actual scratch disk usage= 1133132896 words. GetIJB would need an additional 55131110 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1057178622D+00 E2= -0.2896777112D+00 alpha-beta T2 = 0.5397421561D+00 E2= -0.1551075152D+01 beta-beta T2 = 0.1057178622D+00 E2= -0.2896777112D+00 ANorm= 0.1323320778D+01 E2 = -0.2130430575D+01 EUMP2 = -0.68899223822385D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.89D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.41D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.43D-05 Max=2.75D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.60D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.60D-06 Max=5.00D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.46D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.63D-07 Max=9.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.86D-07 Max=4.79D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.22D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-08 Max=3.53D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.27D-09 Max=2.14D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.35D-09 Max=7.22D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.42D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.76D-10 Max=5.01D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.41D-11 Max=2.32D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.77D-11 Max=6.58D-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 0.002194839 0.000698731 0.000276460 2 6 0.002022434 0.005398930 0.003845208 3 6 -0.000468091 -0.002428998 0.000731187 4 6 0.000878006 -0.000384471 0.000278861 5 6 0.000034045 -0.000092709 0.000657131 6 6 -0.000228567 0.000281881 0.000472311 7 6 0.001522561 0.000065491 -0.001291071 8 6 -0.003273111 -0.000065816 -0.000489202 9 1 0.000244420 -0.000965224 -0.002566679 10 1 -0.000048290 0.000120129 0.000224298 11 1 0.000075630 -0.000057309 0.000016100 12 1 0.000182804 0.000062265 0.000036274 13 1 0.000452486 0.000002652 0.000221932 14 8 0.001774429 -0.001995071 -0.003910894 15 6 0.002381578 0.000336200 0.001452883 16 6 0.000168506 -0.000352496 0.001286683 17 6 -0.000206467 -0.000346853 0.000171560 18 6 -0.000173538 -0.000206622 -0.000384472 19 6 -0.000200424 0.000118201 -0.000060209 20 6 0.000664493 0.001039745 0.001968379 21 1 -0.000107228 0.000101351 -0.000132358 22 1 -0.000140603 0.000064300 -0.000042928 23 1 0.000179683 -0.000017715 0.000160036 24 1 -0.000092972 -0.000010594 -0.000060348 25 1 -0.000202695 -0.000106395 -0.000231998 26 8 -0.004119505 0.001498315 -0.002829546 27 1 -0.005941630 -0.001163270 -0.001185376 28 1 0.002427207 -0.001594649 0.001385776 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941630 RMS 0.001537711 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 0.011559642 RMS 0.002528027 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.26D-03 DEPred=-5.70D-03 R= 3.98D-01 Trust test= 3.98D-01 RLast= 4.85D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00587 0.00696 0.00896 0.01263 Eigenvalues --- 0.01492 0.01639 0.01978 0.02031 0.02054 Eigenvalues --- 0.02062 0.02074 0.02081 0.02083 0.02084 Eigenvalues --- 0.02088 0.02090 0.02093 0.02098 0.02105 Eigenvalues --- 0.02106 0.02110 0.02130 0.06277 0.06695 Eigenvalues --- 0.08143 0.15791 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16641 0.18051 0.19699 0.21988 Eigenvalues --- 0.21998 0.22000 0.22012 0.22896 0.23478 Eigenvalues --- 0.23500 0.24919 0.24991 0.28546 0.29676 Eigenvalues --- 0.31548 0.32943 0.33589 0.35091 0.35116 Eigenvalues --- 0.35253 0.35271 0.35278 0.35279 0.35282 Eigenvalues --- 0.35298 0.35511 0.35720 0.40761 0.41349 Eigenvalues --- 0.41378 0.41445 0.44103 0.44593 0.44911 Eigenvalues --- 0.45181 0.45553 0.45658 0.45700 0.45953 Eigenvalues --- 0.46463 0.52026 0.88424 RFO step: Lambda=-1.86205452D-03 EMin= 3.64058502D-03 Quartic linear search produced a step of -0.33438. Iteration 1 RMS(Cart)= 0.13735441 RMS(Int)= 0.00216246 Iteration 2 RMS(Cart)= 0.00686735 RMS(Int)= 0.00055430 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00055429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90862 -0.00195 -0.00242 -0.00012 -0.00254 2.90608 R2 2.85599 -0.00111 -0.00162 0.00057 -0.00105 2.85495 R3 2.65835 0.01083 0.01720 -0.01299 0.00422 2.66257 R4 2.08547 -0.00043 -0.00165 0.00209 0.00044 2.08592 R5 2.80946 -0.00175 0.00412 -0.01084 -0.00672 2.80274 R6 2.34232 -0.00307 -0.00159 0.00052 -0.00107 2.34125 R7 2.65454 0.00041 0.00363 -0.00588 -0.00226 2.65229 R8 2.65209 -0.00117 0.00311 -0.00738 -0.00427 2.64782 R9 2.62840 0.00086 0.00169 -0.00174 -0.00005 2.62835 R10 2.05260 -0.00036 -0.00137 0.00178 0.00041 2.05302 R11 2.64163 0.00074 0.00238 -0.00308 -0.00069 2.64094 R12 2.05463 0.00000 -0.00079 0.00142 0.00063 2.05526 R13 2.63681 0.00100 0.00215 -0.00235 -0.00020 2.63661 R14 2.05466 0.00006 -0.00070 0.00136 0.00067 2.05533 R15 2.63450 0.00041 0.00300 -0.00480 -0.00180 2.63269 R16 2.05490 -0.00011 -0.00088 0.00136 0.00048 2.05537 R17 2.04699 0.00257 -0.00066 0.00593 0.00527 2.05226 R18 2.64556 0.00077 0.00327 -0.00471 -0.00143 2.64414 R19 2.64372 -0.00110 0.00121 -0.00380 -0.00259 2.64114 R20 2.63352 0.00009 0.00184 -0.00311 -0.00127 2.63225 R21 2.05740 0.00001 -0.00086 0.00155 0.00069 2.05810 R22 2.64187 0.00033 0.00245 -0.00381 -0.00138 2.64049 R23 2.05500 0.00003 -0.00094 0.00172 0.00078 2.05578 R24 2.63725 0.00051 0.00193 -0.00269 -0.00077 2.63648 R25 2.05467 0.00002 -0.00092 0.00169 0.00076 2.05543 R26 2.63966 0.00006 0.00233 -0.00410 -0.00177 2.63789 R27 2.05519 -0.00007 -0.00100 0.00166 0.00066 2.05585 R28 2.05839 0.00009 -0.00108 0.00210 0.00102 2.05941 R29 1.85350 0.00229 -0.00296 0.00817 0.00521 1.85871 A1 1.95452 -0.00798 -0.01507 0.00026 -0.01420 1.94032 A2 1.87901 0.00830 0.02391 -0.00609 0.01756 1.89656 A3 1.89067 -0.00088 -0.02220 0.02371 0.00197 1.89264 A4 1.91168 0.00057 0.00704 -0.00425 0.00270 1.91438 A5 1.92327 0.00067 -0.00410 -0.00873 -0.01185 1.91142 A6 1.90355 -0.00040 0.00976 -0.00476 0.00457 1.90812 A7 2.14200 -0.01156 0.00941 -0.04421 -0.03844 2.10356 A8 2.04997 0.00244 -0.01614 0.03832 0.01850 2.06847 A9 2.08907 0.00924 0.00741 0.01420 0.01800 2.10707 A10 2.03093 0.00889 -0.00003 0.02349 0.02350 2.05443 A11 2.16417 -0.00999 0.00100 -0.02809 -0.02704 2.13713 A12 2.08790 0.00110 -0.00092 0.00433 0.00344 2.09135 A13 2.09783 -0.00096 0.00095 -0.00444 -0.00350 2.09433 A14 2.06869 0.00084 -0.00173 0.00597 0.00424 2.07294 A15 2.11666 0.00012 0.00078 -0.00152 -0.00074 2.11592 A16 2.09663 -0.00002 0.00017 -0.00001 0.00016 2.09679 A17 2.09013 0.00021 -0.00078 0.00206 0.00128 2.09141 A18 2.09643 -0.00018 0.00061 -0.00206 -0.00145 2.09498 A19 2.09053 0.00038 -0.00092 0.00312 0.00220 2.09274 A20 2.09718 -0.00016 0.00008 -0.00073 -0.00065 2.09653 A21 2.09546 -0.00023 0.00084 -0.00238 -0.00155 2.09392 A22 2.10394 -0.00082 0.00146 -0.00503 -0.00357 2.10037 A23 2.09503 0.00020 -0.00009 0.00051 0.00042 2.09545 A24 2.08421 0.00062 -0.00137 0.00451 0.00314 2.08735 A25 2.08948 0.00032 -0.00073 0.00206 0.00131 2.09079 A26 2.10440 -0.00050 -0.00468 0.00662 0.00194 2.10634 A27 2.08924 0.00018 0.00542 -0.00878 -0.00337 2.08587 A28 2.07717 0.00021 0.00289 -0.00421 -0.00139 2.07578 A29 2.12018 -0.00099 -0.00424 0.00539 0.00108 2.12126 A30 2.08301 0.00081 0.00101 0.00060 0.00159 2.08460 A31 2.09879 -0.00030 -0.00070 0.00043 -0.00026 2.09854 A32 2.08504 0.00027 0.00063 -0.00020 0.00042 2.08545 A33 2.09934 0.00003 0.00007 -0.00019 -0.00014 2.09919 A34 2.09720 -0.00033 -0.00003 -0.00068 -0.00071 2.09649 A35 2.09152 0.00014 -0.00023 0.00069 0.00046 2.09198 A36 2.09444 0.00018 0.00028 -0.00006 0.00022 2.09465 A37 2.09196 0.00007 0.00025 -0.00002 0.00023 2.09218 A38 2.09510 -0.00002 -0.00011 0.00003 -0.00006 2.09504 A39 2.09612 -0.00005 -0.00015 -0.00002 -0.00016 2.09596 A40 2.09285 0.00024 0.00020 0.00035 0.00056 2.09341 A41 2.09684 -0.00005 0.00007 -0.00025 -0.00017 2.09667 A42 2.09335 -0.00019 -0.00022 -0.00030 -0.00050 2.09285 A43 2.10185 -0.00049 -0.00057 -0.00062 -0.00118 2.10067 A44 2.08672 0.00021 0.00007 0.00058 0.00062 2.08734 A45 2.09458 0.00027 0.00042 0.00020 0.00059 2.09517 A46 1.79455 0.01021 0.01632 0.01246 0.02878 1.82334 D1 1.21134 -0.00411 -0.07802 -0.04474 -0.12335 1.08799 D2 -2.00085 -0.00171 -0.04884 0.09268 0.04352 -1.95732 D3 -2.96947 -0.00280 -0.06312 -0.05383 -0.11726 -3.08673 D4 0.10153 -0.00041 -0.03395 0.08359 0.04961 0.15114 D5 -0.91326 0.00076 -0.05142 -0.05007 -0.10101 -1.01427 D6 2.15773 0.00315 -0.02225 0.08735 0.06586 2.22360 D7 0.92029 0.00397 0.04046 -0.04054 -0.00001 0.92029 D8 -2.30246 0.00441 0.03602 -0.01495 0.02112 -2.28134 D9 -1.16298 -0.00173 0.01565 -0.03027 -0.01469 -1.17766 D10 1.89745 -0.00129 0.01121 -0.00468 0.00644 1.90389 D11 3.02608 -0.00202 0.00163 -0.01630 -0.01466 3.01142 D12 -0.19668 -0.00157 -0.00281 0.00928 0.00647 -0.19020 D13 0.03259 0.00158 -0.01090 -0.01785 -0.02869 0.00390 D14 2.16176 -0.00268 -0.00940 -0.02382 -0.03347 2.12829 D15 -2.01527 -0.00175 -0.00365 -0.04005 -0.04352 -2.05878 D16 3.05708 0.00069 0.00268 0.07187 0.07420 3.13128 D17 -0.06402 0.00052 -0.00749 0.08693 0.07909 0.01507 D18 -0.01239 -0.00146 -0.02733 -0.06937 -0.09635 -0.10874 D19 -3.13349 -0.00163 -0.03750 -0.05432 -0.09145 3.05824 D20 -3.13170 0.00027 -0.00515 0.01535 0.01025 -3.12144 D21 0.01265 0.00011 -0.00592 0.01240 0.00651 0.01917 D22 -0.00965 0.00029 0.00454 0.00058 0.00511 -0.00455 D23 3.13470 0.00013 0.00376 -0.00238 0.00136 3.13606 D24 3.13046 -0.00006 0.00731 -0.01895 -0.01159 3.11887 D25 -0.02334 -0.00033 0.00874 -0.02914 -0.02036 -0.04371 D26 0.01000 -0.00032 -0.00317 -0.00362 -0.00681 0.00319 D27 3.13938 -0.00058 -0.00174 -0.01381 -0.01558 3.12379 D28 0.00272 -0.00005 -0.00224 0.00222 -0.00001 0.00271 D29 -3.13925 -0.00013 -0.00108 -0.00180 -0.00287 3.14107 D30 3.14148 0.00012 -0.00145 0.00527 0.00383 -3.13787 D31 -0.00049 0.00004 -0.00028 0.00125 0.00097 0.00048 D32 0.00385 -0.00017 -0.00142 -0.00194 -0.00337 0.00048 D33 -3.14091 0.00000 -0.00049 0.00140 0.00091 -3.14000 D34 -3.13736 -0.00009 -0.00260 0.00208 -0.00051 -3.13787 D35 0.00106 0.00008 -0.00166 0.00543 0.00377 0.00483 D36 -0.00348 0.00014 0.00280 -0.00117 0.00163 -0.00185 D37 -3.14122 0.00018 0.00101 0.00325 0.00426 -3.13696 D38 3.14129 -0.00004 0.00187 -0.00451 -0.00265 3.13864 D39 0.00354 0.00001 0.00008 -0.00010 -0.00002 0.00352 D40 -0.00348 0.00011 -0.00049 0.00396 0.00348 0.00000 D41 -3.13297 0.00038 -0.00186 0.01396 0.01211 -3.12085 D42 3.13429 0.00007 0.00129 -0.00043 0.00086 3.13515 D43 0.00480 0.00033 -0.00008 0.00957 0.00949 0.01429 D44 3.10163 0.00001 -0.01007 0.02355 0.01350 3.11512 D45 -0.04615 0.00031 -0.00927 0.03068 0.02142 -0.02473 D46 0.03944 -0.00034 -0.00544 -0.00172 -0.00716 0.03228 D47 -3.10833 -0.00005 -0.00464 0.00541 0.00076 -3.10757 D48 -3.10118 -0.00002 0.01051 -0.02365 -0.01313 -3.11431 D49 0.05024 -0.00030 0.01534 -0.04175 -0.02641 0.02384 D50 -0.04102 0.00040 0.00616 0.00181 0.00797 -0.03305 D51 3.11041 0.00012 0.01098 -0.01629 -0.00531 3.10510 D52 -0.01976 0.00012 0.00236 -0.00032 0.00205 -0.01771 D53 3.12997 0.00019 -0.00017 0.00618 0.00601 3.13598 D54 3.12807 -0.00017 0.00155 -0.00750 -0.00594 3.12213 D55 -0.00539 -0.00011 -0.00098 -0.00101 -0.00198 -0.00737 D56 0.00121 0.00008 0.00009 0.00231 0.00241 0.00361 D57 -3.13594 -0.00007 -0.00362 0.00503 0.00142 -3.13452 D58 3.13465 0.00001 0.00262 -0.00419 -0.00156 3.13309 D59 -0.00249 -0.00013 -0.00109 -0.00147 -0.00255 -0.00505 D60 -0.00270 -0.00002 0.00062 -0.00225 -0.00163 -0.00433 D61 -3.12625 -0.00003 -0.00596 0.01028 0.00432 -3.12193 D62 3.13445 0.00012 0.00433 -0.00497 -0.00064 3.13381 D63 0.01089 0.00011 -0.00225 0.00756 0.00531 0.01620 D64 0.02281 -0.00023 -0.00378 0.00017 -0.00361 0.01920 D65 -3.12865 0.00006 -0.00863 0.01836 0.00973 -3.11893 D66 -3.13678 -0.00021 0.00279 -0.01233 -0.00954 3.13686 D67 -0.00506 0.00007 -0.00206 0.00585 0.00379 -0.00127 Item Value Threshold Converged? Maximum Force 0.011560 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.469677 0.001800 NO RMS Displacement 0.141641 0.001200 NO Predicted change in Energy=-1.734489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104731 0.035374 0.015380 2 6 0 -0.015797 -0.017101 1.547585 3 6 0 1.198384 -0.012653 2.399327 4 6 0 1.019526 -0.049304 3.790932 5 6 0 2.124676 -0.022607 4.634986 6 6 0 3.414273 0.043968 4.100581 7 6 0 3.592842 0.084295 2.717407 8 6 0 2.491627 0.056329 1.864506 9 1 0 2.646937 0.068763 0.789731 10 1 0 4.595539 0.131773 2.298668 11 1 0 4.278376 0.063339 4.760808 12 1 0 1.982915 -0.050631 5.712940 13 1 0 0.009101 -0.097484 4.187170 14 8 0 -1.139308 -0.167419 2.047677 15 6 0 0.832027 -1.177259 -0.516593 16 6 0 0.385572 -2.450687 -0.146642 17 6 0 1.016279 -3.587707 -0.646283 18 6 0 2.085571 -3.462176 -1.536942 19 6 0 2.523959 -2.194947 -1.922213 20 6 0 1.890393 -1.056386 -1.421371 21 1 0 2.217730 -0.066184 -1.737588 22 1 0 3.344158 -2.092504 -2.629545 23 1 0 2.572835 -4.351026 -1.931380 24 1 0 0.667440 -4.574764 -0.350477 25 1 0 -0.459689 -2.545793 0.533522 26 8 0 -1.190147 0.092441 -0.537102 27 1 0 -1.790355 0.084837 0.242087 28 1 0 0.660032 0.948702 -0.260100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537834 0.000000 3 C 2.623278 1.483145 0.000000 4 C 3.885719 2.470938 1.403530 0.000000 5 C 5.042251 3.756820 2.419977 1.390861 0.000000 6 C 5.257567 4.276319 2.794215 2.416484 1.397527 7 C 4.412512 3.794870 2.417438 2.791462 2.417447 8 C 3.019434 2.528439 1.401168 2.426800 2.795790 9 H 2.657733 2.769814 2.166965 3.416082 3.881635 10 H 5.038855 4.674474 3.401714 3.879112 3.404025 11 H 6.319745 5.363878 3.881845 3.401977 2.159084 12 H 5.999763 4.620190 3.405431 2.149938 1.087596 13 H 4.175000 2.640926 2.148947 1.086409 2.163747 14 O 2.391440 1.238937 2.369053 2.777310 4.167580 15 C 1.510773 2.515076 3.161189 4.456704 5.435341 16 C 2.507114 2.992297 3.617545 4.655430 5.637732 17 C 3.794131 4.315955 4.699991 5.675314 6.467634 18 C 4.308861 5.079232 5.308533 6.416416 7.065753 19 C 3.818542 4.820049 5.019489 6.285470 6.919201 20 C 2.538658 3.678094 4.020695 5.379659 6.148418 21 H 2.747358 3.972834 4.260986 5.656899 6.373402 22 H 4.692268 5.748479 5.849760 7.127490 7.651472 23 H 5.396472 6.130833 6.282167 7.325465 7.877386 24 H 4.658741 4.984149 5.353147 6.144512 6.906555 25 H 2.692482 2.760370 3.556294 4.362483 5.465109 26 O 1.408972 2.395207 3.786653 4.861545 6.144248 27 H 1.909238 2.205396 3.687241 4.528546 5.885284 28 H 1.103819 2.158065 2.878642 4.187614 5.201008 6 7 8 9 10 6 C 0.000000 7 C 1.395236 0.000000 8 C 2.418979 1.393161 0.000000 9 H 3.398698 2.147304 1.086010 0.000000 10 H 2.156384 1.087657 2.149566 2.465342 0.000000 11 H 1.087634 2.155431 3.403099 4.293143 2.483427 12 H 2.158109 3.403423 3.883384 4.969222 4.303060 13 H 3.409209 3.877686 3.403140 4.304464 4.965321 14 O 4.999420 4.785932 3.642431 3.996731 5.748129 15 C 5.429336 4.435355 3.153672 2.559874 4.878861 16 C 5.782322 4.991542 3.842566 3.512577 5.511122 17 C 6.439889 5.606843 4.664731 4.253347 5.942927 18 C 6.770537 5.740105 4.910663 4.265685 5.824802 19 C 6.486868 5.278591 4.405512 3.534706 5.246037 20 C 5.833091 4.618330 3.520882 2.593702 4.750603 21 H 5.960543 4.664821 3.614569 2.567054 4.688766 22 H 7.061447 5.778425 5.053790 4.104710 5.549833 23 H 7.510563 6.505667 5.817227 5.190807 6.486920 24 H 6.977800 6.298946 5.448012 5.175020 6.678280 25 H 5.868421 5.301860 4.153652 4.068497 5.986688 26 O 6.535376 5.785229 4.395962 4.060081 6.443392 27 H 6.479028 5.925033 4.579129 4.470988 6.709052 28 H 5.236404 4.267800 2.943640 2.413343 4.764754 11 12 13 14 15 11 H 0.000000 12 H 2.487706 0.000000 13 H 4.310641 2.495218 0.000000 14 O 6.063466 4.816230 2.429231 0.000000 15 C 6.423968 6.434355 4.895765 3.388425 0.000000 16 C 6.749616 6.530427 4.945828 3.514770 1.399216 17 C 7.294385 7.340641 6.046349 4.858225 2.420956 18 C 7.543163 8.013112 6.956891 5.839928 2.798809 19 C 7.269154 7.948986 6.931697 5.769785 2.423652 20 C 6.721278 7.205449 5.992870 4.690804 1.397631 21 H 6.818518 7.454243 6.323115 5.060453 2.155339 22 H 7.754853 8.695935 7.846676 6.758981 3.407791 23 H 8.196394 8.790735 7.880482 6.864071 3.886493 24 H 7.789486 7.678755 6.408563 5.332933 3.405543 25 H 6.864894 6.246481 4.423022 2.900209 2.155031 26 O 7.614029 7.010836 4.877808 2.598306 2.387833 27 H 7.566293 6.647267 4.339927 1.935885 3.007552 28 H 6.251863 6.198862 4.614805 3.131961 2.148274 16 17 18 19 20 16 C 0.000000 17 C 1.392928 0.000000 18 C 2.417859 1.397289 0.000000 19 C 2.791193 2.416790 1.395165 0.000000 20 C 2.415264 2.787907 2.416459 1.395912 0.000000 21 H 3.402024 3.877571 3.404480 2.158586 1.089790 22 H 3.878962 3.404113 2.157273 1.087907 2.155611 23 H 3.403043 2.158007 1.087686 2.156652 3.403011 24 H 2.152371 1.087875 2.157927 3.403020 3.875747 25 H 1.089097 2.157778 3.406601 3.880191 3.400415 26 O 3.017092 4.292287 4.936123 4.576599 3.404624 27 H 3.363725 4.706801 5.546985 5.338063 4.197307 28 H 3.412337 4.566734 4.808152 4.014894 2.623493 21 22 23 24 25 21 H 0.000000 22 H 2.484029 0.000000 23 H 4.303896 2.486624 0.000000 24 H 4.965357 4.303555 2.485929 0.000000 25 H 4.298252 4.967869 4.304743 2.483667 0.000000 26 O 3.616622 5.450892 5.987356 5.026754 2.939401 27 H 4.472881 6.272982 6.590771 5.301299 2.962401 28 H 2.374740 4.697631 5.876998 5.524210 3.754344 26 27 28 26 O 0.000000 27 H 0.983586 0.000000 28 H 2.057444 2.646290 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.688609 1.350708 -0.869791 2 6 0 0.637020 1.462428 -0.098324 3 6 0 1.591938 0.327871 -0.073236 4 6 0 2.789538 0.498428 0.638494 5 6 0 3.729660 -0.526001 0.673310 6 6 0 3.486163 -1.725048 -0.002026 7 6 0 2.297592 -1.894022 -0.712962 8 6 0 1.349667 -0.873815 -0.751857 9 1 0 0.420748 -1.027021 -1.293203 10 1 0 2.103578 -2.827775 -1.235899 11 1 0 4.220839 -2.526534 0.026586 12 1 0 4.656979 -0.390733 1.225259 13 1 0 2.961952 1.439003 1.154126 14 8 0 0.840919 2.476635 0.583419 15 6 0 -1.560188 0.255484 -0.301224 16 6 0 -1.839510 0.255754 1.069829 17 6 0 -2.665642 -0.722879 1.617580 18 6 0 -3.237097 -1.698201 0.796237 19 6 0 -2.975347 -1.693087 -0.574145 20 6 0 -2.147947 -0.711233 -1.121814 21 1 0 -1.959372 -0.693046 -2.195011 22 1 0 -3.432627 -2.439401 -1.220249 23 1 0 -3.887269 -2.457822 1.224390 24 1 0 -2.874517 -0.719955 2.685210 25 1 0 -1.407352 1.027865 1.704824 26 8 0 -1.363367 2.584889 -0.787930 27 1 0 -0.766889 3.156138 -0.253767 28 1 0 -0.459927 1.128770 -1.926609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8115518 0.4011516 0.3187924 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.0111422216 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.016702 -0.006895 -0.001727 Ang= -2.08 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) = -686.860789261 A.U. after 14 cycles NFock= 14 Conv=0.59D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10990400D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1164939080 words. Actual scratch disk usage= 1149077832 words. GetIJB would need an additional 55145720 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058855806D+00 E2= -0.2900543081D+00 alpha-beta T2 = 0.5401649756D+00 E2= -0.1552154541D+01 beta-beta T2 = 0.1058855806D+00 E2= -0.2900543081D+00 ANorm= 0.1323607244D+01 E2 = -0.2132263157D+01 EUMP2 = -0.68899305241787D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.91D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.42D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.54D-05 Max=2.67D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.68D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=2.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.69D-06 Max=5.43D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.70D-07 Max=8.85D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-07 Max=4.90D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.32D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.50D-08 Max=3.78D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.51D-09 Max=2.34D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-09 Max=7.92D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.79D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.84D-10 Max=5.51D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.35D-11 Max=2.67D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.23D-11 Max=7.90D-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 -0.000788498 0.005632700 0.000421543 2 6 0.002849844 -0.012672887 0.001706429 3 6 -0.001042840 0.002895832 0.001009116 4 6 -0.000247604 0.000300713 -0.000107487 5 6 -0.000073111 -0.000259110 0.001318801 6 6 0.000884751 0.000150752 0.000933451 7 6 0.001541184 -0.000549854 -0.000470356 8 6 0.000868113 0.001631884 -0.001957022 9 1 0.000132944 0.000170258 0.001489091 10 1 -0.000222090 0.000031775 0.000233494 11 1 -0.000171504 0.000073246 0.000046202 12 1 0.000085918 -0.000067210 -0.000214972 13 1 0.000042251 -0.000026384 -0.000147149 14 8 0.001522738 0.004861662 -0.004997189 15 6 0.000276262 -0.001125458 0.002351744 16 6 -0.000833579 -0.000337370 0.001079877 17 6 -0.000583730 -0.001206931 -0.000062819 18 6 0.000532570 -0.001075793 -0.000360320 19 6 0.000282866 0.000167230 -0.001249351 20 6 -0.000001939 0.001328034 -0.000099659 21 1 0.000028952 -0.000128901 0.000118676 22 1 -0.000147340 0.000006379 0.000245958 23 1 0.000077841 0.000234080 0.000269319 24 1 0.000079732 0.000240983 -0.000050382 25 1 0.000249480 -0.000006660 -0.000123523 26 8 -0.005801314 0.001855436 -0.000263649 27 1 -0.000019922 -0.001207967 -0.001747731 28 1 0.000478026 -0.000916437 0.000627909 ------------------------------------------------------------------- Cartesian Forces: Max 0.012672887 RMS 0.002015017 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 0.007878626 RMS 0.001356269 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.14D-04 DEPred=-1.73D-03 R= 4.69D-01 Trust test= 4.69D-01 RLast= 3.01D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00660 0.00826 0.01088 0.01322 Eigenvalues --- 0.01596 0.01623 0.02001 0.02050 0.02055 Eigenvalues --- 0.02063 0.02077 0.02083 0.02083 0.02084 Eigenvalues --- 0.02089 0.02093 0.02098 0.02105 0.02106 Eigenvalues --- 0.02108 0.02130 0.02169 0.06114 0.06738 Eigenvalues --- 0.08024 0.15539 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16511 0.18288 0.21423 0.21952 Eigenvalues --- 0.21998 0.22001 0.22004 0.23450 0.23481 Eigenvalues --- 0.24768 0.24981 0.26914 0.27704 0.29251 Eigenvalues --- 0.31670 0.33372 0.33602 0.35089 0.35118 Eigenvalues --- 0.35253 0.35275 0.35279 0.35279 0.35282 Eigenvalues --- 0.35298 0.35511 0.35930 0.40799 0.41367 Eigenvalues --- 0.41441 0.41501 0.43469 0.44608 0.44988 Eigenvalues --- 0.45313 0.45484 0.45664 0.45696 0.46030 Eigenvalues --- 0.46786 0.51867 0.88878 RFO step: Lambda=-1.22580518D-03 EMin= 3.58106199D-03 Quartic linear search produced a step of -0.33914. Iteration 1 RMS(Cart)= 0.08642180 RMS(Int)= 0.00170941 Iteration 2 RMS(Cart)= 0.00351563 RMS(Int)= 0.00024282 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00024281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90608 -0.00152 0.00086 -0.00497 -0.00411 2.90198 R2 2.85495 0.00076 0.00036 0.00019 0.00054 2.85549 R3 2.66257 0.00616 -0.00143 0.01198 0.01055 2.67312 R4 2.08592 -0.00067 -0.00015 -0.00065 -0.00080 2.08512 R5 2.80274 0.00271 0.00228 -0.00190 0.00038 2.80312 R6 2.34125 -0.00399 0.00036 -0.00326 -0.00290 2.33835 R7 2.65229 0.00070 0.00077 -0.00113 -0.00037 2.65192 R8 2.64782 0.00221 0.00145 -0.00124 0.00022 2.64804 R9 2.62835 0.00106 0.00002 0.00109 0.00110 2.62945 R10 2.05302 -0.00009 -0.00014 0.00019 0.00005 2.05307 R11 2.64094 0.00056 0.00023 0.00003 0.00026 2.64121 R12 2.05526 -0.00022 -0.00021 0.00023 0.00001 2.05527 R13 2.63661 0.00105 0.00007 0.00104 0.00111 2.63772 R14 2.05533 -0.00011 -0.00023 0.00043 0.00020 2.05553 R15 2.63269 0.00167 0.00061 0.00034 0.00095 2.63364 R16 2.05537 -0.00029 -0.00016 -0.00001 -0.00017 2.05520 R17 2.05226 -0.00145 -0.00179 0.00274 0.00095 2.05321 R18 2.64414 0.00128 0.00048 0.00026 0.00074 2.64488 R19 2.64114 0.00042 0.00088 -0.00184 -0.00097 2.64017 R20 2.63225 0.00103 0.00043 0.00004 0.00047 2.63272 R21 2.05810 -0.00027 -0.00023 0.00021 -0.00002 2.05808 R22 2.64049 0.00091 0.00047 -0.00016 0.00031 2.64081 R23 2.05578 -0.00026 -0.00027 0.00031 0.00005 2.05583 R24 2.63648 0.00103 0.00026 0.00048 0.00074 2.63722 R25 2.05543 -0.00025 -0.00026 0.00030 0.00004 2.05547 R26 2.63789 0.00085 0.00060 -0.00061 -0.00001 2.63788 R27 2.05585 -0.00027 -0.00022 0.00018 -0.00004 2.05580 R28 2.05941 -0.00014 -0.00035 0.00068 0.00034 2.05974 R29 1.85871 -0.00136 -0.00177 0.00330 0.00153 1.86024 A1 1.94032 -0.00258 0.00482 -0.02134 -0.01653 1.92379 A2 1.89656 0.00126 -0.00595 0.01894 0.01298 1.90955 A3 1.89264 0.00015 -0.00067 0.00089 0.00016 1.89280 A4 1.91438 0.00038 -0.00092 0.00277 0.00189 1.91627 A5 1.91142 0.00096 0.00402 -0.00822 -0.00424 1.90718 A6 1.90812 -0.00016 -0.00155 0.00752 0.00595 1.91407 A7 2.10356 0.00655 0.01304 -0.01894 -0.00739 2.09617 A8 2.06847 -0.00788 -0.00627 0.00337 -0.00438 2.06409 A9 2.10707 0.00165 -0.00611 0.02262 0.01499 2.12207 A10 2.05443 -0.00131 -0.00797 0.01867 0.01067 2.06510 A11 2.13713 0.00237 0.00917 -0.01989 -0.01074 2.12639 A12 2.09135 -0.00107 -0.00117 0.00093 -0.00025 2.09110 A13 2.09433 0.00092 0.00119 -0.00128 -0.00009 2.09424 A14 2.07294 -0.00058 -0.00144 0.00249 0.00105 2.07398 A15 2.11592 -0.00034 0.00025 -0.00121 -0.00096 2.11496 A16 2.09679 0.00007 -0.00005 0.00005 -0.00001 2.09678 A17 2.09141 0.00002 -0.00043 0.00136 0.00093 2.09234 A18 2.09498 -0.00009 0.00049 -0.00142 -0.00093 2.09405 A19 2.09274 -0.00021 -0.00075 0.00140 0.00065 2.09339 A20 2.09653 -0.00004 0.00022 -0.00074 -0.00051 2.09601 A21 2.09392 0.00025 0.00052 -0.00066 -0.00014 2.09378 A22 2.10037 0.00012 0.00121 -0.00281 -0.00159 2.09878 A23 2.09545 -0.00019 -0.00014 -0.00022 -0.00036 2.09509 A24 2.08735 0.00007 -0.00106 0.00303 0.00196 2.08931 A25 2.09079 0.00017 -0.00044 0.00170 0.00125 2.09204 A26 2.10634 0.00028 -0.00066 0.00242 0.00176 2.10809 A27 2.08587 -0.00045 0.00114 -0.00433 -0.00319 2.08268 A28 2.07578 0.00052 0.00047 -0.00029 0.00020 2.07598 A29 2.12126 -0.00072 -0.00037 -0.00075 -0.00110 2.12016 A30 2.08460 0.00018 -0.00054 0.00176 0.00123 2.08583 A31 2.09854 -0.00010 0.00009 -0.00037 -0.00029 2.09825 A32 2.08545 0.00008 -0.00014 0.00054 0.00040 2.08585 A33 2.09919 0.00002 0.00005 -0.00018 -0.00014 2.09906 A34 2.09649 -0.00010 0.00024 -0.00080 -0.00056 2.09593 A35 2.09198 0.00004 -0.00016 0.00044 0.00028 2.09226 A36 2.09465 0.00007 -0.00007 0.00033 0.00026 2.09492 A37 2.09218 -0.00002 -0.00008 0.00017 0.00010 2.09228 A38 2.09504 0.00005 0.00002 0.00009 0.00011 2.09515 A39 2.09596 -0.00003 0.00005 -0.00026 -0.00021 2.09575 A40 2.09341 0.00014 -0.00019 0.00080 0.00061 2.09403 A41 2.09667 -0.00004 0.00006 -0.00017 -0.00011 2.09656 A42 2.09285 -0.00010 0.00017 -0.00067 -0.00050 2.09235 A43 2.10067 -0.00010 0.00040 -0.00133 -0.00095 2.09973 A44 2.08734 0.00006 -0.00021 0.00067 0.00045 2.08779 A45 2.09517 0.00005 -0.00020 0.00062 0.00041 2.09558 A46 1.82334 0.00191 -0.00976 0.03256 0.02280 1.84614 D1 1.08799 0.00247 0.04183 0.08294 0.12446 1.21245 D2 -1.95732 -0.00133 -0.01476 -0.00127 -0.01566 -1.97298 D3 -3.08673 0.00216 0.03977 0.08542 0.12482 -2.96191 D4 0.15114 -0.00165 -0.01683 0.00120 -0.01530 0.13585 D5 -1.01427 0.00277 0.03426 0.10564 0.13954 -0.87474 D6 2.22360 -0.00103 -0.02234 0.02142 -0.00058 2.22302 D7 0.92029 0.00028 0.00000 -0.01125 -0.01126 0.90903 D8 -2.28134 0.00004 -0.00716 0.00280 -0.00437 -2.28571 D9 -1.17766 0.00010 0.00498 -0.02308 -0.01810 -1.19577 D10 1.90389 -0.00014 -0.00218 -0.00903 -0.01122 1.89267 D11 3.01142 -0.00053 0.00497 -0.02893 -0.02395 2.98747 D12 -0.19020 -0.00077 -0.00220 -0.01488 -0.01707 -0.20727 D13 0.00390 0.00023 0.00973 -0.05307 -0.04332 -0.03941 D14 2.12829 -0.00191 0.01135 -0.06566 -0.05431 2.07398 D15 -2.05878 -0.00060 0.01476 -0.06940 -0.05466 -2.11344 D16 3.13128 -0.00098 -0.02516 -0.01279 -0.03843 3.09285 D17 0.01507 -0.00070 -0.02682 0.00055 -0.02675 -0.01168 D18 -0.10874 0.00238 0.03268 0.07217 0.10532 -0.00342 D19 3.05824 0.00267 0.03102 0.08551 0.11700 -3.10794 D20 -3.12144 -0.00009 -0.00348 0.00975 0.00631 -3.11513 D21 0.01917 0.00009 -0.00221 0.01035 0.00818 0.02734 D22 -0.00455 -0.00032 -0.00173 -0.00356 -0.00529 -0.00984 D23 3.13606 -0.00013 -0.00046 -0.00295 -0.00343 3.13264 D24 3.11887 0.00007 0.00393 -0.01064 -0.00666 3.11221 D25 -0.04371 -0.00005 0.00691 -0.02212 -0.01518 -0.05889 D26 0.00319 0.00036 0.00231 0.00273 0.00504 0.00823 D27 3.12379 0.00025 0.00528 -0.00875 -0.00348 3.12031 D28 0.00271 0.00014 0.00000 0.00380 0.00381 0.00653 D29 3.14107 0.00014 0.00097 0.00059 0.00157 -3.14055 D30 -3.13787 -0.00005 -0.00130 0.00318 0.00190 -3.13597 D31 0.00048 -0.00005 -0.00033 -0.00002 -0.00035 0.00014 D32 0.00048 -0.00001 0.00114 -0.00322 -0.00208 -0.00160 D33 -3.14000 -0.00005 -0.00031 -0.00035 -0.00066 -3.14067 D34 -3.13787 0.00000 0.00017 -0.00001 0.00017 -3.13770 D35 0.00483 -0.00005 -0.00128 0.00286 0.00159 0.00642 D36 -0.00185 0.00005 -0.00055 0.00240 0.00184 -0.00001 D37 -3.13696 -0.00010 -0.00144 0.00171 0.00027 -3.13670 D38 3.13864 0.00010 0.00090 -0.00047 0.00042 3.13906 D39 0.00352 -0.00005 0.00001 -0.00116 -0.00115 0.00237 D40 0.00000 -0.00023 -0.00118 -0.00216 -0.00333 -0.00333 D41 -3.12085 -0.00013 -0.00411 0.00910 0.00501 -3.11584 D42 3.13515 -0.00009 -0.00029 -0.00148 -0.00177 3.13338 D43 0.01429 0.00002 -0.00322 0.00978 0.00657 0.02086 D44 3.11512 -0.00031 -0.00458 0.00651 0.00194 3.11706 D45 -0.02473 -0.00024 -0.00726 0.01553 0.00827 -0.01646 D46 0.03228 -0.00004 0.00243 -0.00715 -0.00473 0.02755 D47 -3.10757 0.00003 -0.00026 0.00186 0.00160 -3.10597 D48 -3.11431 0.00033 0.00445 -0.00506 -0.00060 -3.11491 D49 0.02384 0.00024 0.00896 -0.02026 -0.01130 0.01254 D50 -0.03305 0.00009 -0.00270 0.00899 0.00629 -0.02676 D51 3.10510 0.00001 0.00180 -0.00621 -0.00441 3.10069 D52 -0.01771 0.00005 -0.00069 0.00287 0.00217 -0.01554 D53 3.13598 -0.00003 -0.00204 0.00507 0.00303 3.13900 D54 3.12213 -0.00001 0.00202 -0.00622 -0.00420 3.11792 D55 -0.00737 -0.00010 0.00067 -0.00402 -0.00335 -0.01072 D56 0.00361 -0.00011 -0.00082 -0.00027 -0.00109 0.00253 D57 -3.13452 -0.00016 -0.00048 -0.00194 -0.00242 -3.13694 D58 3.13309 -0.00003 0.00053 -0.00247 -0.00194 3.13115 D59 -0.00505 -0.00007 0.00087 -0.00414 -0.00327 -0.00832 D60 -0.00433 0.00016 0.00055 0.00207 0.00262 -0.00171 D61 -3.12193 -0.00003 -0.00146 0.00416 0.00269 -3.11924 D62 3.13381 0.00021 0.00022 0.00374 0.00395 3.13776 D63 0.01620 0.00002 -0.00180 0.00582 0.00402 0.02023 D64 0.01920 -0.00016 0.00122 -0.00649 -0.00526 0.01394 D65 -3.11893 -0.00007 -0.00330 0.00878 0.00548 -3.11345 D66 3.13686 0.00003 0.00324 -0.00857 -0.00533 3.13153 D67 -0.00127 0.00012 -0.00129 0.00670 0.00542 0.00415 Item Value Threshold Converged? Maximum Force 0.007879 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.390308 0.001800 NO RMS Displacement 0.086629 0.001200 NO Predicted change in Energy=-1.074581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154812 0.014408 0.039373 2 6 0 0.013328 -0.111096 1.563342 3 6 0 1.215010 -0.042091 2.430243 4 6 0 1.036947 -0.101273 3.820978 5 6 0 2.137176 -0.007796 4.667665 6 6 0 3.419878 0.152907 4.136323 7 6 0 3.598033 0.217871 2.753442 8 6 0 2.501120 0.123070 1.898987 9 1 0 2.659537 0.151231 0.824453 10 1 0 4.595936 0.338316 2.338131 11 1 0 4.279557 0.225036 4.798840 12 1 0 1.997240 -0.054848 5.745201 13 1 0 0.031938 -0.221193 4.215849 14 8 0 -1.123576 -0.221763 2.039120 15 6 0 0.839331 -1.209144 -0.524238 16 6 0 0.339054 -2.475250 -0.199273 17 6 0 0.931582 -3.620140 -0.727550 18 6 0 2.017582 -3.508106 -1.599863 19 6 0 2.509838 -2.247002 -1.938803 20 6 0 1.915909 -1.100650 -1.408065 21 1 0 2.282313 -0.114243 -1.692283 22 1 0 3.341698 -2.154285 -2.633716 23 1 0 2.476891 -4.402293 -2.015288 24 1 0 0.539678 -4.601592 -0.469307 25 1 0 -0.521250 -2.558270 0.463368 26 8 0 -1.127080 0.156461 -0.541613 27 1 0 -1.766926 0.097717 0.204165 28 1 0 0.764075 0.907210 -0.182409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535659 0.000000 3 C 2.616002 1.483346 0.000000 4 C 3.884853 2.478874 1.403337 0.000000 5 C 5.035011 3.762741 2.420253 1.391445 0.000000 6 C 5.240690 4.277208 2.794669 2.417107 1.397667 7 C 4.389002 3.791393 2.418851 2.792964 2.418528 8 C 2.995852 2.521229 1.401282 2.426558 2.795560 9 H 2.628444 2.759926 2.168546 3.416975 3.881807 10 H 5.011266 4.669321 3.403507 3.880525 3.404706 11 H 6.301619 5.364898 3.882404 3.402529 2.158984 12 H 5.996316 4.628932 3.406024 2.151035 1.087603 13 H 4.184920 2.654856 2.149448 1.086438 2.163724 14 O 2.385171 1.237402 2.377865 2.803105 4.193749 15 C 1.511060 2.499195 3.198765 4.488578 5.484842 16 C 2.507847 2.966839 3.688077 4.720725 5.745316 17 C 3.794928 4.290077 4.780629 5.751750 6.603849 18 C 4.308726 5.055945 5.375791 6.477166 7.179720 19 C 3.817500 4.802049 5.062289 6.320494 6.985581 20 C 2.537695 3.664463 4.042822 5.395760 6.177199 21 H 2.746170 3.968299 4.259056 5.652182 6.362494 22 H 4.690936 5.733058 5.884543 7.154706 7.705092 23 H 5.396381 6.106562 6.353459 7.391496 8.005552 24 H 4.659864 4.957142 5.445411 6.237523 7.074139 25 H 2.693604 2.735759 3.635155 4.442788 5.590015 26 O 1.414556 2.408932 3.789027 4.876642 6.149709 27 H 1.930589 2.249505 3.723830 4.580682 5.930934 28 H 1.103396 2.155972 2.816108 4.137464 5.123071 6 7 8 9 10 6 C 0.000000 7 C 1.395822 0.000000 8 C 2.418817 1.393664 0.000000 9 H 3.398029 2.146209 1.086514 0.000000 10 H 2.156614 1.087566 2.151147 2.464926 0.000000 11 H 1.087740 2.155963 3.403290 4.292512 2.483549 12 H 2.157672 3.404047 3.883158 4.969393 4.303014 13 H 3.409459 3.879232 3.403414 4.306337 4.966785 14 O 5.018128 4.795532 3.643758 3.990800 5.754643 15 C 5.498657 4.515528 3.226198 2.642487 4.969896 16 C 5.932628 5.156779 3.978504 3.651172 5.698738 17 C 6.639635 5.827314 4.834642 4.429196 6.204454 18 C 6.947897 5.944072 5.065688 4.436233 6.078706 19 C 6.595066 5.410816 4.510649 3.661901 5.415518 20 C 5.879929 4.678267 3.574431 2.665394 4.825676 21 H 5.944583 4.648213 3.605748 2.558659 4.669250 22 H 7.152809 5.891884 5.141820 4.211850 5.701353 23 H 7.712417 6.733770 5.983397 5.369550 6.776132 24 H 7.218908 6.554911 5.637242 5.362550 6.981233 25 H 6.031050 5.469908 4.287809 4.193947 6.171753 26 O 6.523643 5.760889 4.372811 4.025497 6.409282 27 H 6.509059 5.941047 4.592307 4.470033 6.715483 28 H 5.125788 4.138324 2.822128 2.275533 4.621679 11 12 13 14 15 11 H 0.000000 12 H 2.486545 0.000000 13 H 4.310599 2.495796 0.000000 14 O 6.083546 4.847926 2.464419 0.000000 15 C 6.498244 6.479122 4.908804 3.376200 0.000000 16 C 6.913771 6.629080 4.966729 3.496841 1.399609 17 C 7.518995 7.466153 6.066250 4.840155 2.421311 18 C 7.745726 8.116365 6.969152 5.823154 2.798299 19 C 7.391800 8.007011 6.937120 5.755621 2.422548 20 C 6.772735 7.229768 5.995932 4.679102 1.397119 21 H 6.799909 7.443183 6.323105 5.053219 2.155305 22 H 7.860256 8.741937 7.849070 6.746015 3.406616 23 H 8.431732 8.908172 7.892177 6.846782 3.886005 24 H 8.064514 7.836930 6.434002 5.314275 3.406099 25 H 7.042078 6.364565 4.455229 2.881850 2.155618 26 O 7.599793 7.023536 4.911149 2.608304 2.394148 27 H 7.595209 6.700396 4.408086 1.970540 3.005167 28 H 6.134885 6.130482 4.599347 3.126179 2.145102 16 17 18 19 20 16 C 0.000000 17 C 1.393175 0.000000 18 C 2.417830 1.397454 0.000000 19 C 2.791122 2.417340 1.395557 0.000000 20 C 2.416025 2.789235 2.417224 1.395908 0.000000 21 H 3.402895 3.878982 3.405427 2.158982 1.089968 22 H 3.878840 3.404535 2.157537 1.087884 2.155282 23 H 3.403197 2.158243 1.087709 2.156898 3.403567 24 H 2.152788 1.087900 2.158255 3.403680 3.877096 25 H 1.089086 2.157910 3.406579 3.880053 3.400980 26 O 3.031938 4.305272 4.943465 4.577766 3.404533 27 H 3.349340 4.687483 5.529826 5.327357 4.195073 28 H 3.409100 4.563127 4.803694 4.010195 2.619247 21 22 23 24 25 21 H 0.000000 22 H 2.484022 0.000000 23 H 4.304598 2.486741 0.000000 24 H 4.966764 4.304101 2.486478 0.000000 25 H 4.298846 4.967645 4.304998 2.484072 0.000000 26 O 3.608502 5.448524 5.995211 5.042060 2.957495 27 H 4.476358 6.262836 6.571609 5.278019 2.945023 28 H 2.372369 4.693165 5.872308 5.520829 3.752151 26 27 28 26 O 0.000000 27 H 0.984398 0.000000 28 H 2.066184 2.685272 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.663081 1.273983 -0.901874 2 6 0 0.607864 1.411386 -0.050951 3 6 0 1.608785 0.316909 -0.026601 4 6 0 2.784292 0.506137 0.716184 5 6 0 3.760729 -0.484942 0.737464 6 6 0 3.577139 -1.666552 0.013886 7 6 0 2.411105 -1.853832 -0.730164 8 6 0 1.427779 -0.866533 -0.754813 9 1 0 0.515463 -1.038031 -1.319419 10 1 0 2.264576 -2.774581 -1.290120 11 1 0 4.340535 -2.441205 0.031723 12 1 0 4.670654 -0.336832 1.314509 13 1 0 2.911748 1.433223 1.268102 14 8 0 0.788619 2.468805 0.565781 15 6 0 -1.575901 0.224315 -0.311740 16 6 0 -1.921115 0.310435 1.041891 17 6 0 -2.784174 -0.626241 1.606431 18 6 0 -3.324032 -1.645997 0.818060 19 6 0 -2.994715 -1.726467 -0.535695 20 6 0 -2.129081 -0.787934 -1.099958 21 1 0 -1.891568 -0.833733 -2.162747 22 1 0 -3.428919 -2.506164 -1.157813 23 1 0 -4.001193 -2.374349 1.258590 24 1 0 -3.046858 -0.555412 2.659762 25 1 0 -1.516103 1.119270 1.648405 26 8 0 -1.333070 2.518859 -0.950523 27 1 0 -0.806602 3.128433 -0.384581 28 1 0 -0.369685 0.970058 -1.921203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8260317 0.3872824 0.3143571 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.8869891647 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.013045 0.006962 -0.002993 Ang= 1.73 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) = -686.862071331 A.U. after 14 cycles NFock= 14 Conv=0.43D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10216211D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1157537568 words. Actual scratch disk usage= 1141573920 words. GetIJB would need an additional 55140688 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058108425D+00 E2= -0.2898570390D+00 alpha-beta T2 = 0.5400518336D+00 E2= -0.1551803059D+01 beta-beta T2 = 0.1058108425D+00 E2= -0.2898570390D+00 ANorm= 0.1323508035D+01 E2 = -0.2131517137D+01 EUMP2 = -0.68899358846839D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.26D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.80D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.65D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.82D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-06 Max=5.11D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.46D-06 Max=2.81D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.64D-07 Max=8.12D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.87D-07 Max=4.73D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.28D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=4.10D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.66D-09 Max=2.21D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.48D-09 Max=7.73D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.65D-10 Max=1.89D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.79D-10 Max=5.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.67D-11 Max=2.38D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.99D-11 Max=7.61D-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 -0.002528502 -0.000549346 -0.000304342 2 6 -0.000620600 0.005350798 -0.000006357 3 6 -0.000594918 -0.001555458 0.000179677 4 6 -0.000634892 -0.000120597 -0.000227119 5 6 -0.000149491 -0.000078222 0.000870684 6 6 0.000913098 0.000279406 0.000597948 7 6 0.000873994 -0.000349639 0.000064315 8 6 0.001860506 0.000176891 -0.001783037 9 1 -0.000117001 -0.000185869 0.001491570 10 1 -0.000254137 0.000109151 0.000127810 11 1 -0.000225413 0.000023753 -0.000018561 12 1 -0.000043997 -0.000054176 -0.000265760 13 1 -0.000175232 -0.000045464 -0.000280473 14 8 0.001751234 -0.001806929 -0.001817938 15 6 0.000586963 -0.000657005 0.002053178 16 6 -0.000656004 -0.000486784 0.000527392 17 6 -0.000651566 -0.000956777 -0.000192722 18 6 0.000624803 -0.000758139 -0.000247932 19 6 0.000427363 -0.000041987 -0.001237912 20 6 0.000041565 0.000862119 -0.000427164 21 1 0.000131780 -0.000270633 0.000289742 22 1 -0.000029760 -0.000086230 0.000321461 23 1 -0.000020147 0.000249707 0.000167239 24 1 0.000163280 0.000239455 0.000015527 25 1 0.000326962 -0.000049657 -0.000015167 26 8 -0.002954724 0.001929546 0.000701405 27 1 0.003957963 -0.000683197 -0.000877811 28 1 -0.002003125 -0.000484719 0.000294347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005350798 RMS 0.001126924 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 0.005569727 RMS 0.001055244 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.36D-04 DEPred=-1.07D-03 R= 4.99D-01 Trust test= 4.99D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00619 0.00772 0.01111 0.01503 Eigenvalues --- 0.01617 0.01944 0.02016 0.02051 0.02060 Eigenvalues --- 0.02068 0.02083 0.02083 0.02083 0.02088 Eigenvalues --- 0.02093 0.02098 0.02101 0.02105 0.02107 Eigenvalues --- 0.02126 0.02130 0.03166 0.06178 0.06803 Eigenvalues --- 0.08008 0.15541 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.17122 0.18395 0.21200 0.21966 Eigenvalues --- 0.21999 0.22001 0.22008 0.23453 0.23494 Eigenvalues --- 0.24937 0.25014 0.26152 0.28533 0.30675 Eigenvalues --- 0.32578 0.33494 0.34821 0.35092 0.35124 Eigenvalues --- 0.35256 0.35277 0.35279 0.35282 0.35289 Eigenvalues --- 0.35303 0.35511 0.37545 0.40822 0.41370 Eigenvalues --- 0.41444 0.41642 0.43846 0.44786 0.45053 Eigenvalues --- 0.45260 0.45590 0.45662 0.45696 0.46175 Eigenvalues --- 0.46982 0.53477 0.88563 RFO step: Lambda=-4.13868390D-04 EMin= 3.21426496D-03 Quartic linear search produced a step of -0.30941. Iteration 1 RMS(Cart)= 0.02892713 RMS(Int)= 0.00027720 Iteration 2 RMS(Cart)= 0.00062804 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90198 -0.00144 0.00127 -0.00394 -0.00267 2.89931 R2 2.85549 0.00154 -0.00017 0.00228 0.00211 2.85760 R3 2.67312 -0.00071 -0.00327 0.00596 0.00270 2.67582 R4 2.08512 -0.00156 0.00025 -0.00275 -0.00250 2.08262 R5 2.80312 0.00154 -0.00012 0.00397 0.00385 2.80697 R6 2.33835 -0.00215 0.00090 -0.00239 -0.00150 2.33685 R7 2.65192 0.00004 0.00011 0.00086 0.00097 2.65289 R8 2.64804 0.00210 -0.00007 0.00344 0.00337 2.65141 R9 2.62945 0.00053 -0.00034 0.00121 0.00087 2.63032 R10 2.05307 0.00007 -0.00002 -0.00020 -0.00022 2.05285 R11 2.64121 0.00052 -0.00008 0.00111 0.00103 2.64223 R12 2.05527 -0.00026 0.00000 -0.00055 -0.00055 2.05472 R13 2.63772 0.00067 -0.00034 0.00153 0.00119 2.63891 R14 2.05553 -0.00019 -0.00006 -0.00038 -0.00044 2.05509 R15 2.63364 0.00118 -0.00029 0.00240 0.00211 2.63575 R16 2.05520 -0.00027 0.00005 -0.00064 -0.00059 2.05462 R17 2.05321 -0.00150 -0.00029 -0.00239 -0.00268 2.05053 R18 2.64488 0.00118 -0.00023 0.00230 0.00207 2.64695 R19 2.64017 0.00087 0.00030 0.00107 0.00137 2.64155 R20 2.63272 0.00088 -0.00014 0.00156 0.00142 2.63414 R21 2.05808 -0.00026 0.00001 -0.00060 -0.00059 2.05748 R22 2.64081 0.00075 -0.00010 0.00149 0.00139 2.64220 R23 2.05583 -0.00027 -0.00001 -0.00061 -0.00062 2.05521 R24 2.63722 0.00055 -0.00023 0.00127 0.00104 2.63826 R25 2.05547 -0.00028 -0.00001 -0.00061 -0.00062 2.05485 R26 2.63788 0.00090 0.00000 0.00155 0.00155 2.63943 R27 2.05580 -0.00024 0.00001 -0.00059 -0.00058 2.05523 R28 2.05974 -0.00028 -0.00010 -0.00056 -0.00066 2.05908 R29 1.86024 -0.00320 -0.00047 -0.00341 -0.00388 1.85636 A1 1.92379 -0.00114 0.00511 -0.00951 -0.00438 1.91942 A2 1.90955 -0.00107 -0.00402 0.00269 -0.00132 1.90822 A3 1.89280 0.00045 -0.00005 -0.00353 -0.00354 1.88926 A4 1.91627 0.00183 -0.00058 0.00566 0.00505 1.92132 A5 1.90718 0.00072 0.00131 0.00480 0.00613 1.91331 A6 1.91407 -0.00080 -0.00184 -0.00022 -0.00207 1.91200 A7 2.09617 0.00557 0.00229 0.01406 0.01659 2.11276 A8 2.06409 -0.00386 0.00135 -0.01461 -0.01300 2.05109 A9 2.12207 -0.00164 -0.00464 0.00144 -0.00295 2.11912 A10 2.06510 -0.00334 -0.00330 -0.00511 -0.00840 2.05670 A11 2.12639 0.00393 0.00332 0.00690 0.01022 2.13661 A12 2.09110 -0.00058 0.00008 -0.00177 -0.00169 2.08941 A13 2.09424 0.00070 0.00003 0.00189 0.00191 2.09616 A14 2.07398 -0.00068 -0.00032 -0.00206 -0.00238 2.07160 A15 2.11496 -0.00001 0.00030 0.00017 0.00047 2.11542 A16 2.09678 0.00007 0.00000 -0.00007 -0.00007 2.09671 A17 2.09234 -0.00012 -0.00029 -0.00015 -0.00044 2.09190 A18 2.09405 0.00005 0.00029 0.00022 0.00051 2.09456 A19 2.09339 -0.00019 -0.00020 -0.00069 -0.00089 2.09250 A20 2.09601 -0.00003 0.00016 -0.00021 -0.00005 2.09597 A21 2.09378 0.00022 0.00004 0.00090 0.00094 2.09472 A22 2.09878 0.00024 0.00049 0.00075 0.00124 2.10002 A23 2.09509 -0.00014 0.00011 -0.00059 -0.00048 2.09460 A24 2.08931 -0.00009 -0.00061 -0.00014 -0.00075 2.08856 A25 2.09204 -0.00023 -0.00039 -0.00011 -0.00050 2.09154 A26 2.10809 0.00020 -0.00054 0.00000 -0.00054 2.10756 A27 2.08268 0.00003 0.00099 0.00004 0.00103 2.08371 A28 2.07598 0.00076 -0.00006 0.00208 0.00201 2.07799 A29 2.12016 -0.00040 0.00034 -0.00215 -0.00182 2.11835 A30 2.08583 -0.00037 -0.00038 -0.00022 -0.00060 2.08522 A31 2.09825 0.00006 0.00009 -0.00001 0.00008 2.09833 A32 2.08585 0.00003 -0.00012 0.00030 0.00018 2.08602 A33 2.09906 -0.00010 0.00004 -0.00029 -0.00025 2.09881 A34 2.09593 0.00007 0.00017 0.00001 0.00018 2.09611 A35 2.09226 -0.00003 -0.00009 -0.00003 -0.00013 2.09214 A36 2.09492 -0.00004 -0.00008 0.00007 -0.00001 2.09490 A37 2.09228 0.00000 -0.00003 -0.00004 -0.00007 2.09221 A38 2.09515 0.00005 -0.00003 0.00021 0.00018 2.09533 A39 2.09575 -0.00004 0.00006 -0.00017 -0.00011 2.09564 A40 2.09403 0.00000 -0.00019 0.00014 -0.00005 2.09398 A41 2.09656 -0.00006 0.00004 -0.00009 -0.00006 2.09650 A42 2.09235 0.00006 0.00016 0.00008 0.00023 2.09258 A43 2.09973 0.00024 0.00029 0.00018 0.00048 2.10020 A44 2.08779 -0.00008 -0.00014 0.00000 -0.00014 2.08765 A45 2.09558 -0.00016 -0.00013 -0.00017 -0.00029 2.09528 A46 1.84614 -0.00469 -0.00705 -0.00517 -0.01223 1.83391 D1 1.21245 -0.00110 -0.03851 0.01822 -0.02013 1.19232 D2 -1.97298 0.00063 0.00484 0.04104 0.04570 -1.92728 D3 -2.96191 -0.00025 -0.03862 0.02096 -0.01748 -2.97939 D4 0.13585 0.00148 0.00473 0.04378 0.04835 0.18420 D5 -0.87474 -0.00158 -0.04317 0.02016 -0.02284 -0.89758 D6 2.22302 0.00015 0.00018 0.04298 0.04299 2.26601 D7 0.90903 -0.00033 0.00348 -0.00156 0.00193 0.91097 D8 -2.28571 -0.00050 0.00135 -0.00782 -0.00645 -2.29217 D9 -1.19577 0.00056 0.00560 -0.00248 0.00314 -1.19263 D10 1.89267 0.00038 0.00347 -0.00873 -0.00525 1.88743 D11 2.98747 -0.00003 0.00741 -0.00868 -0.00130 2.98618 D12 -0.20727 -0.00020 0.00528 -0.01494 -0.00968 -0.21696 D13 -0.03941 -0.00022 0.01340 -0.02744 -0.01404 -0.05346 D14 2.07398 -0.00116 0.01680 -0.03392 -0.01712 2.05686 D15 -2.11344 0.00036 0.01691 -0.02462 -0.00771 -2.12115 D16 3.09285 0.00082 0.01189 0.02499 0.03713 3.12998 D17 -0.01168 0.00070 0.00828 0.02438 0.03291 0.02123 D18 -0.00342 -0.00092 -0.03259 0.00179 -0.03105 -0.03447 D19 -3.10794 -0.00104 -0.03620 0.00118 -0.03527 3.13997 D20 -3.11513 -0.00010 -0.00195 -0.00068 -0.00264 -3.11777 D21 0.02734 -0.00010 -0.00253 0.00030 -0.00223 0.02511 D22 -0.00984 0.00012 0.00164 0.00010 0.00174 -0.00810 D23 3.13264 0.00012 0.00106 0.00108 0.00214 3.13478 D24 3.11221 -0.00002 0.00206 0.00138 0.00344 3.11565 D25 -0.05889 -0.00005 0.00470 -0.00151 0.00319 -0.05570 D26 0.00823 -0.00009 -0.00156 0.00084 -0.00072 0.00750 D27 3.12031 -0.00012 0.00108 -0.00206 -0.00098 3.11933 D28 0.00653 -0.00003 -0.00118 0.00079 -0.00039 0.00613 D29 -3.14055 -0.00002 -0.00048 0.00049 0.00001 -3.14054 D30 -3.13597 -0.00003 -0.00059 -0.00022 -0.00081 -3.13678 D31 0.00014 -0.00002 0.00011 -0.00051 -0.00041 -0.00027 D32 -0.00160 -0.00009 0.00064 -0.00260 -0.00196 -0.00356 D33 -3.14067 -0.00003 0.00020 -0.00126 -0.00105 3.14147 D34 -3.13770 -0.00010 -0.00005 -0.00231 -0.00236 -3.14006 D35 0.00642 -0.00004 -0.00049 -0.00096 -0.00145 0.00497 D36 -0.00001 0.00013 -0.00057 0.00356 0.00299 0.00298 D37 -3.13670 0.00000 -0.00008 -0.00016 -0.00024 -3.13694 D38 3.13906 0.00007 -0.00013 0.00222 0.00209 3.14115 D39 0.00237 -0.00006 0.00036 -0.00150 -0.00115 0.00123 D40 -0.00333 -0.00004 0.00103 -0.00268 -0.00165 -0.00498 D41 -3.11584 -0.00001 -0.00155 0.00018 -0.00137 -3.11721 D42 3.13338 0.00008 0.00055 0.00103 0.00157 3.13495 D43 0.02086 0.00012 -0.00203 0.00388 0.00185 0.02271 D44 3.11706 -0.00022 -0.00060 -0.00810 -0.00871 3.10835 D45 -0.01646 -0.00024 -0.00256 -0.00712 -0.00968 -0.02614 D46 0.02755 -0.00005 0.00146 -0.00191 -0.00045 0.02711 D47 -3.10597 -0.00006 -0.00050 -0.00092 -0.00142 -3.10738 D48 -3.11491 0.00018 0.00019 0.00845 0.00863 -3.10628 D49 0.01254 0.00029 0.00349 0.00915 0.01263 0.02518 D50 -0.02676 0.00004 -0.00195 0.00222 0.00028 -0.02648 D51 3.10069 0.00015 0.00136 0.00292 0.00429 3.10498 D52 -0.01554 0.00008 -0.00067 0.00249 0.00182 -0.01372 D53 3.13900 -0.00007 -0.00094 -0.00144 -0.00238 3.13662 D54 3.11792 0.00010 0.00130 0.00150 0.00280 3.12072 D55 -0.01072 -0.00006 0.00104 -0.00244 -0.00140 -0.01212 D56 0.00253 -0.00011 0.00034 -0.00337 -0.00303 -0.00051 D57 -3.13694 -0.00015 0.00075 -0.00489 -0.00414 -3.14108 D58 3.13115 0.00004 0.00060 0.00057 0.00117 3.13232 D59 -0.00832 0.00001 0.00101 -0.00095 0.00006 -0.00825 D60 -0.00171 0.00010 -0.00081 0.00368 0.00287 0.00116 D61 -3.11924 -0.00012 -0.00083 -0.00268 -0.00352 -3.12276 D62 3.13776 0.00014 -0.00122 0.00520 0.00398 -3.14145 D63 0.02023 -0.00008 -0.00125 -0.00117 -0.00241 0.01781 D64 0.01394 -0.00006 0.00163 -0.00312 -0.00149 0.01245 D65 -3.11345 -0.00017 -0.00170 -0.00382 -0.00552 -3.11897 D66 3.13153 0.00016 0.00165 0.00323 0.00488 3.13641 D67 0.00415 0.00005 -0.00168 0.00253 0.00085 0.00500 Item Value Threshold Converged? Maximum Force 0.005570 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.104647 0.001800 NO RMS Displacement 0.028633 0.001200 NO Predicted change in Energy=-3.453231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151202 0.024636 0.021036 2 6 0 0.028213 -0.081488 1.546659 3 6 0 1.229656 -0.022721 2.418122 4 6 0 1.037937 -0.112245 3.805935 5 6 0 2.128137 -0.033813 4.667742 6 6 0 3.417022 0.141739 4.154957 7 6 0 3.610388 0.234194 2.775051 8 6 0 2.523195 0.155841 1.904835 9 1 0 2.693259 0.206607 0.834353 10 1 0 4.612276 0.366364 2.373955 11 1 0 4.268295 0.203045 4.828936 12 1 0 1.975202 -0.104605 5.741912 13 1 0 0.028693 -0.244019 4.185619 14 8 0 -1.103445 -0.241273 2.018912 15 6 0 0.836970 -1.205864 -0.528756 16 6 0 0.346471 -2.470858 -0.180660 17 6 0 0.935209 -3.620412 -0.705008 18 6 0 2.008732 -3.515066 -1.594609 19 6 0 2.490050 -2.255838 -1.957647 20 6 0 1.899844 -1.104688 -1.430996 21 1 0 2.260708 -0.120929 -1.729765 22 1 0 3.313437 -2.168776 -2.662829 23 1 0 2.467142 -4.412284 -2.003575 24 1 0 0.552666 -4.599848 -0.427201 25 1 0 -0.502023 -2.549389 0.497069 26 8 0 -1.139935 0.155674 -0.545359 27 1 0 -1.759839 0.090219 0.213874 28 1 0 0.750166 0.918987 -0.215489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534247 0.000000 3 C 2.628941 1.485384 0.000000 4 C 3.889794 2.474836 1.403850 0.000000 5 C 5.050106 3.762062 2.422433 1.391905 0.000000 6 C 5.269592 4.282181 2.797895 2.417927 1.398210 7 C 4.426566 3.800076 2.421010 2.792892 2.418920 8 C 3.031875 2.531709 1.403065 2.427353 2.797444 9 H 2.675192 2.773598 2.168652 3.416439 3.882272 10 H 5.055115 4.679596 3.405211 3.880146 3.404783 11 H 6.332313 5.369599 3.885399 3.403110 2.159251 12 H 6.006006 4.625089 3.407363 2.150938 1.087310 13 H 4.175038 2.643961 2.148332 1.086323 2.164323 14 O 2.374101 1.236610 2.377076 2.792063 4.183594 15 C 1.512176 2.495126 3.199706 4.475034 5.481278 16 C 2.511235 2.965469 3.677915 4.683387 5.711438 17 C 3.798444 4.291460 4.773260 5.715452 6.569110 18 C 4.311637 5.057616 5.376378 6.456586 7.165921 19 C 3.819157 4.802978 5.071761 6.318425 6.997439 20 C 2.538015 3.662836 4.054074 5.399377 6.196249 21 H 2.745270 3.964914 4.275241 5.669146 6.399474 22 H 4.691899 5.733172 5.896080 7.159059 7.726595 23 H 5.398971 6.108055 6.352247 7.367725 7.987015 24 H 4.663468 4.958503 5.431783 6.188174 7.020628 25 H 2.697946 2.733738 3.615689 4.388592 5.535375 26 O 1.415983 2.407770 3.798553 4.873260 6.155698 27 H 1.921865 2.236723 3.715985 4.557570 5.913432 28 H 1.102074 2.151123 2.837716 4.161503 5.162613 6 7 8 9 10 6 C 0.000000 7 C 1.396452 0.000000 8 C 2.421193 1.394778 0.000000 9 H 3.399184 2.146671 1.085094 0.000000 10 H 2.156631 1.087257 2.151431 2.465466 0.000000 11 H 1.087507 2.156909 3.405580 4.293884 2.484337 12 H 2.158231 3.404539 3.884751 4.969567 4.303384 13 H 3.410355 3.879037 3.403587 4.305108 4.966279 14 O 5.014380 4.797712 3.650100 4.002341 5.758884 15 C 5.514514 4.547610 3.258828 2.701658 5.015035 16 C 5.920432 5.167852 3.998370 3.702227 5.724769 17 C 6.628154 5.841694 4.857269 4.484022 6.236603 18 C 6.957946 5.976302 5.097680 4.496587 6.131349 19 C 6.631107 5.463868 4.553686 3.728297 5.490224 20 C 5.921003 4.733857 3.620120 2.735107 4.898871 21 H 6.003000 4.716050 3.654561 2.620894 4.754771 22 H 7.199404 5.952562 5.185738 4.272863 5.786459 23 H 7.718090 6.762547 6.012202 5.425783 6.826408 24 H 7.189113 6.555307 5.651367 5.410700 6.999298 25 H 5.998435 5.463467 4.295581 4.233097 6.179027 26 O 6.546680 5.796280 4.407036 4.074258 6.454047 27 H 6.506511 5.951445 4.605218 4.497624 6.733948 28 H 5.178517 4.194418 2.867368 2.320617 4.682575 11 12 13 14 15 11 H 0.000000 12 H 2.487258 0.000000 13 H 4.311374 2.496073 0.000000 14 O 6.078589 4.832957 2.444660 0.000000 15 C 6.516432 6.467582 4.878913 3.344586 0.000000 16 C 6.901197 6.582460 4.911638 3.451293 1.400703 17 C 7.506852 7.416553 6.011658 4.795251 2.422964 18 C 7.758345 8.090545 6.930465 5.784540 2.800265 19 C 7.434109 8.010998 6.917038 5.725793 2.424222 20 C 6.819566 7.242683 5.982334 4.654793 1.397847 21 H 6.866726 7.477148 6.323671 5.038312 2.155584 22 H 7.916049 8.757360 7.835527 6.718841 3.407985 23 H 8.439705 8.876411 7.850261 6.806382 3.887632 24 H 8.031230 7.764584 6.365996 5.265297 3.407384 25 H 7.006918 6.294600 4.381985 2.829331 2.156450 26 O 7.624582 7.021510 4.889540 2.595069 2.400461 27 H 7.592755 6.674406 4.368675 1.949078 2.995787 28 H 6.191610 6.167584 4.608998 3.126440 2.149573 16 17 18 19 20 16 C 0.000000 17 C 1.393925 0.000000 18 C 2.419243 1.398192 0.000000 19 C 2.792642 2.418408 1.396109 0.000000 20 C 2.417173 2.790420 2.418377 1.396728 0.000000 21 H 3.403851 3.879878 3.406160 2.159251 1.089619 22 H 3.880117 3.405331 2.157741 1.087579 2.155909 23 H 3.404321 2.158740 1.087379 2.157057 3.404389 24 H 2.153113 1.087571 2.158639 3.404425 3.877968 25 H 1.088773 2.158174 3.407572 3.881277 3.401994 26 O 3.039915 4.311674 4.948673 4.581129 3.407803 27 H 3.339358 4.677222 5.520037 5.317992 4.186487 28 H 3.413976 4.569465 4.811111 4.017689 2.625734 21 22 23 24 25 21 H 0.000000 22 H 2.484457 0.000000 23 H 4.305034 2.486797 0.000000 24 H 4.967374 4.304649 2.487038 0.000000 25 H 4.299872 4.968658 4.305757 2.484155 0.000000 26 O 3.611607 5.451539 6.000304 5.049144 2.968325 27 H 4.470695 6.254327 6.561782 5.268337 2.937657 28 H 2.378276 4.700438 5.879431 5.526425 3.755709 26 27 28 26 O 0.000000 27 H 0.982343 0.000000 28 H 2.064931 2.677934 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.682596 1.283245 -0.906407 2 6 0 0.601286 1.411103 -0.076218 3 6 0 1.608387 0.319589 -0.049617 4 6 0 2.765354 0.513691 0.721452 5 6 0 3.752917 -0.466528 0.757348 6 6 0 3.599708 -1.644593 0.020001 7 6 0 2.451293 -1.839071 -0.750324 8 6 0 1.456843 -0.861923 -0.791006 9 1 0 0.560432 -1.038530 -1.376401 10 1 0 2.328144 -2.756275 -1.321023 11 1 0 4.371790 -2.409937 0.048462 12 1 0 4.646971 -0.312477 1.356663 13 1 0 2.868425 1.437340 1.283899 14 8 0 0.752876 2.444298 0.586152 15 6 0 -1.579098 0.220954 -0.311008 16 6 0 -1.900962 0.287249 1.050601 17 6 0 -2.757063 -0.656366 1.616027 18 6 0 -3.311838 -1.664644 0.821960 19 6 0 -3.007293 -1.724563 -0.539209 20 6 0 -2.148723 -0.778973 -1.104512 21 1 0 -1.926867 -0.811896 -2.170798 22 1 0 -3.450355 -2.496571 -1.164130 23 1 0 -3.979959 -2.400084 1.263701 24 1 0 -2.999412 -0.602169 2.674866 25 1 0 -1.482931 1.084940 1.662455 26 8 0 -1.353540 2.530006 -0.927138 27 1 0 -0.817738 3.118105 -0.350897 28 1 0 -0.402463 0.998089 -1.933431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8249592 0.3859442 0.3143900 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.2894599907 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003260 -0.000618 -0.002894 Ang= -0.50 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) = -686.862607658 A.U. after 13 cycles NFock= 13 Conv=0.43D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10123873D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154508704 words. Actual scratch disk usage= 1138659232 words. GetIJB would need an additional 55138944 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058255499D+00 E2= -0.2898010552D+00 alpha-beta T2 = 0.5401769462D+00 E2= -0.1551698961D+01 beta-beta T2 = 0.1058255499D+00 E2= -0.2898010552D+00 ANorm= 0.1323566412D+01 E2 = -0.2131301071D+01 EUMP2 = -0.68899390872928D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.86D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.47D-05 Max=2.85D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.63D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-06 Max=5.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.46D-06 Max=2.74D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.66D-07 Max=8.15D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.29D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.51D-08 Max=4.18D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.75D-09 Max=2.25D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.51D-09 Max=7.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.80D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=5.10D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.20D-11 Max=2.51D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.16D-11 Max=7.71D-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 -0.000961886 0.001734206 0.000043338 2 6 0.000163482 -0.002121662 -0.000983144 3 6 -0.000245145 0.000162749 -0.000052089 4 6 -0.000184750 0.000125528 -0.000232968 5 6 0.000016247 -0.000100356 0.000104962 6 6 0.000042049 0.000143170 0.000074892 7 6 -0.000003119 -0.000317106 -0.000094372 8 6 0.000195457 0.000117541 -0.000227973 9 1 -0.000101883 -0.000076787 -0.000138815 10 1 -0.000069628 0.000051432 0.000008744 11 1 -0.000058762 0.000012056 -0.000021200 12 1 -0.000032265 -0.000033659 -0.000066660 13 1 -0.000124628 -0.000021654 -0.000090761 14 8 -0.000040064 0.000795090 0.000877042 15 6 0.000428987 -0.000663960 0.001426031 16 6 -0.000115628 -0.000148778 0.000107160 17 6 -0.000134276 -0.000011789 -0.000172765 18 6 0.000161811 -0.000059694 0.000056325 19 6 -0.000034120 -0.000036054 -0.000228844 20 6 0.000135368 0.000315974 0.000081238 21 1 0.000059862 -0.000099088 0.000110143 22 1 0.000029194 -0.000026065 0.000095780 23 1 -0.000024932 0.000052811 -0.000013383 24 1 0.000035957 0.000062826 0.000029419 25 1 0.000159079 -0.000054856 0.000008830 26 8 0.000035613 0.001779679 0.000371263 27 1 0.001501479 -0.001166997 -0.000140212 28 1 -0.000833500 -0.000414557 -0.000931981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121662 RMS 0.000524226 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 0.002242840 RMS 0.000431775 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.20D-04 DEPred=-3.45D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6203D-01 Trust test= 9.27D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00576 0.00726 0.01086 0.01513 Eigenvalues --- 0.01633 0.01947 0.02019 0.02048 0.02057 Eigenvalues --- 0.02070 0.02079 0.02083 0.02083 0.02088 Eigenvalues --- 0.02092 0.02093 0.02098 0.02102 0.02105 Eigenvalues --- 0.02111 0.02130 0.03542 0.06214 0.06767 Eigenvalues --- 0.08100 0.15168 0.15757 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16047 0.17301 0.20246 0.21972 Eigenvalues --- 0.22001 0.22001 0.22009 0.23463 0.23496 Eigenvalues --- 0.24802 0.24982 0.27447 0.28548 0.30986 Eigenvalues --- 0.32463 0.33439 0.35077 0.35112 0.35203 Eigenvalues --- 0.35250 0.35277 0.35279 0.35282 0.35288 Eigenvalues --- 0.35302 0.35510 0.39490 0.40959 0.41366 Eigenvalues --- 0.41450 0.42852 0.44200 0.44970 0.45047 Eigenvalues --- 0.45370 0.45552 0.45668 0.45710 0.46132 Eigenvalues --- 0.47600 0.52221 0.89103 RFO step: Lambda=-4.07402992D-04 EMin= 4.98129556D-03 Quartic linear search produced a step of -0.05663. Iteration 1 RMS(Cart)= 0.04513710 RMS(Int)= 0.00062684 Iteration 2 RMS(Cart)= 0.00074953 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89931 -0.00071 0.00015 -0.00717 -0.00702 2.89228 R2 2.85760 0.00032 -0.00012 0.00445 0.00433 2.86193 R3 2.67582 -0.00144 -0.00015 -0.00129 -0.00145 2.67437 R4 2.08262 -0.00059 0.00014 -0.00452 -0.00438 2.07824 R5 2.80697 -0.00089 -0.00022 -0.00030 -0.00052 2.80645 R6 2.33685 0.00027 0.00008 -0.00259 -0.00251 2.33435 R7 2.65289 -0.00038 -0.00005 -0.00170 -0.00175 2.65114 R8 2.65141 0.00002 -0.00019 0.00241 0.00222 2.65363 R9 2.63032 -0.00002 -0.00005 0.00087 0.00082 2.63114 R10 2.05285 0.00009 0.00001 0.00062 0.00064 2.05349 R11 2.64223 0.00012 -0.00006 0.00058 0.00052 2.64275 R12 2.05472 -0.00006 0.00003 -0.00042 -0.00039 2.05433 R13 2.63891 0.00019 -0.00007 0.00153 0.00146 2.64037 R14 2.05509 -0.00006 0.00002 -0.00021 -0.00019 2.05491 R15 2.63575 -0.00007 -0.00012 0.00147 0.00135 2.63710 R16 2.05462 -0.00006 0.00003 -0.00054 -0.00051 2.05411 R17 2.05053 0.00012 0.00015 -0.00144 -0.00129 2.04924 R18 2.64695 0.00015 -0.00012 0.00173 0.00161 2.64856 R19 2.64155 0.00012 -0.00008 0.00059 0.00051 2.64206 R20 2.63414 0.00005 -0.00008 0.00115 0.00107 2.63520 R21 2.05748 -0.00011 0.00003 -0.00058 -0.00055 2.05693 R22 2.64220 0.00008 -0.00008 0.00081 0.00074 2.64294 R23 2.05521 -0.00006 0.00004 -0.00040 -0.00037 2.05485 R24 2.63826 -0.00003 -0.00006 0.00067 0.00061 2.63887 R25 2.05485 -0.00005 0.00004 -0.00039 -0.00035 2.05450 R26 2.63943 0.00007 -0.00009 0.00085 0.00076 2.64019 R27 2.05523 -0.00004 0.00003 -0.00033 -0.00030 2.05492 R28 2.05908 -0.00010 0.00004 -0.00031 -0.00028 2.05880 R29 1.85636 -0.00098 0.00022 -0.00384 -0.00362 1.85274 A1 1.91942 -0.00197 0.00025 -0.01884 -0.01856 1.90086 A2 1.90822 0.00002 0.00008 -0.00285 -0.00274 1.90548 A3 1.88926 0.00103 0.00020 0.01115 0.01137 1.90064 A4 1.92132 0.00159 -0.00029 0.01221 0.01187 1.93319 A5 1.91331 0.00005 -0.00035 0.00524 0.00492 1.91823 A6 1.91200 -0.00073 0.00012 -0.00699 -0.00690 1.90510 A7 2.11276 -0.00090 -0.00094 0.00272 0.00181 2.11457 A8 2.05109 0.00137 0.00074 -0.00401 -0.00325 2.04785 A9 2.11912 -0.00046 0.00017 0.00132 0.00152 2.12064 A10 2.05670 -0.00037 0.00048 -0.00269 -0.00221 2.05449 A11 2.13661 -0.00004 -0.00058 0.00245 0.00187 2.13848 A12 2.08941 0.00041 0.00010 0.00023 0.00033 2.08974 A13 2.09616 -0.00012 -0.00011 0.00081 0.00070 2.09686 A14 2.07160 -0.00007 0.00013 -0.00154 -0.00140 2.07020 A15 2.11542 0.00019 -0.00003 0.00072 0.00070 2.11612 A16 2.09671 -0.00007 0.00000 -0.00041 -0.00041 2.09631 A17 2.09190 -0.00001 0.00002 0.00031 0.00033 2.09223 A18 2.09456 0.00008 -0.00003 0.00009 0.00006 2.09463 A19 2.09250 0.00006 0.00005 0.00030 0.00035 2.09284 A20 2.09597 -0.00005 0.00000 -0.00075 -0.00075 2.09522 A21 2.09472 -0.00001 -0.00005 0.00043 0.00038 2.09510 A22 2.10002 -0.00002 -0.00007 -0.00041 -0.00049 2.09953 A23 2.09460 0.00003 0.00003 -0.00059 -0.00057 2.09404 A24 2.08856 -0.00001 0.00004 0.00101 0.00105 2.08961 A25 2.09154 -0.00026 0.00003 -0.00055 -0.00053 2.09102 A26 2.10756 -0.00001 0.00003 0.00217 0.00218 2.10974 A27 2.08371 0.00026 -0.00006 -0.00187 -0.00194 2.08177 A28 2.07799 0.00052 -0.00011 0.00312 0.00301 2.08101 A29 2.11835 -0.00051 0.00010 -0.00276 -0.00265 2.11569 A30 2.08522 -0.00001 0.00003 -0.00031 -0.00028 2.08495 A31 2.09833 -0.00009 0.00000 -0.00011 -0.00012 2.09821 A32 2.08602 0.00011 -0.00001 0.00074 0.00073 2.08675 A33 2.09881 -0.00002 0.00001 -0.00065 -0.00063 2.09818 A34 2.09611 0.00008 -0.00001 0.00018 0.00017 2.09628 A35 2.09214 -0.00006 0.00001 -0.00012 -0.00012 2.09202 A36 2.09490 -0.00002 0.00000 -0.00002 -0.00002 2.09488 A37 2.09221 0.00001 0.00000 -0.00012 -0.00012 2.09209 A38 2.09533 0.00002 -0.00001 0.00044 0.00043 2.09576 A39 2.09564 -0.00002 0.00001 -0.00032 -0.00031 2.09533 A40 2.09398 -0.00002 0.00000 0.00012 0.00012 2.09409 A41 2.09650 -0.00001 0.00000 -0.00026 -0.00027 2.09623 A42 2.09258 0.00003 -0.00001 0.00025 0.00023 2.09281 A43 2.10020 0.00003 -0.00003 0.00036 0.00033 2.10054 A44 2.08765 0.00000 0.00001 0.00011 0.00012 2.08777 A45 2.09528 -0.00004 0.00002 -0.00049 -0.00047 2.09481 A46 1.83391 -0.00224 0.00069 -0.01963 -0.01894 1.81497 D1 1.19232 -0.00059 0.00114 -0.03982 -0.03873 1.15359 D2 -1.92728 -0.00094 -0.00259 -0.04122 -0.04385 -1.97113 D3 -2.97939 0.00015 0.00099 -0.03837 -0.03735 -3.01674 D4 0.18420 -0.00020 -0.00274 -0.03977 -0.04247 0.14173 D5 -0.89758 -0.00012 0.00129 -0.04189 -0.04059 -0.93816 D6 2.26601 -0.00047 -0.00243 -0.04329 -0.04570 2.22031 D7 0.91097 -0.00002 -0.00011 -0.00824 -0.00837 0.90260 D8 -2.29217 0.00002 0.00037 -0.00713 -0.00679 -2.29895 D9 -1.19263 0.00020 -0.00018 -0.00045 -0.00059 -1.19321 D10 1.88743 0.00024 0.00030 0.00066 0.00099 1.88842 D11 2.98618 0.00008 0.00007 -0.00282 -0.00277 2.98341 D12 -0.21696 0.00012 0.00055 -0.00172 -0.00119 -0.21814 D13 -0.05346 0.00009 0.00080 -0.08032 -0.07951 -0.13296 D14 2.05686 -0.00133 0.00097 -0.09775 -0.09678 1.96008 D15 -2.12115 -0.00074 0.00044 -0.08803 -0.08761 -2.20877 D16 3.12998 -0.00027 -0.00210 0.01023 0.00812 3.13810 D17 0.02123 -0.00035 -0.00186 0.01067 0.00880 0.03003 D18 -0.03447 0.00012 0.00176 0.01162 0.01339 -0.02108 D19 3.13997 0.00003 0.00200 0.01206 0.01407 -3.12915 D20 -3.11777 -0.00008 0.00015 0.00015 0.00029 -3.11747 D21 0.02511 -0.00005 0.00013 0.00215 0.00227 0.02739 D22 -0.00810 0.00000 -0.00010 -0.00023 -0.00033 -0.00843 D23 3.13478 0.00003 -0.00012 0.00177 0.00165 3.13643 D24 3.11565 0.00009 -0.00019 0.00080 0.00060 3.11625 D25 -0.05570 0.00002 -0.00018 -0.00891 -0.00910 -0.06480 D26 0.00750 0.00002 0.00004 0.00129 0.00134 0.00884 D27 3.11933 -0.00005 0.00006 -0.00841 -0.00836 3.11097 D28 0.00613 0.00001 0.00002 0.00256 0.00258 0.00871 D29 -3.14054 0.00001 0.00000 0.00094 0.00094 -3.13960 D30 -3.13678 -0.00002 0.00005 0.00050 0.00055 -3.13623 D31 -0.00027 -0.00002 0.00002 -0.00111 -0.00109 -0.00136 D32 -0.00356 -0.00005 0.00011 -0.00594 -0.00583 -0.00939 D33 3.14147 -0.00001 0.00006 -0.00182 -0.00176 3.13970 D34 -3.14006 -0.00005 0.00013 -0.00433 -0.00420 3.13893 D35 0.00497 -0.00001 0.00008 -0.00021 -0.00013 0.00484 D36 0.00298 0.00007 -0.00017 0.00704 0.00686 0.00985 D37 -3.13694 0.00001 0.00001 0.00091 0.00092 -3.13602 D38 3.14115 0.00003 -0.00012 0.00291 0.00279 -3.13924 D39 0.00123 -0.00003 0.00006 -0.00321 -0.00315 -0.00192 D40 -0.00498 -0.00006 0.00009 -0.00471 -0.00461 -0.00959 D41 -3.11721 0.00002 0.00008 0.00480 0.00486 -3.11235 D42 3.13495 0.00001 -0.00009 0.00140 0.00132 3.13627 D43 0.02271 0.00008 -0.00010 0.01090 0.01079 0.03350 D44 3.10835 -0.00006 0.00049 -0.00472 -0.00422 3.10413 D45 -0.02614 -0.00006 0.00055 -0.00184 -0.00129 -0.02743 D46 0.02711 -0.00008 0.00003 -0.00571 -0.00569 0.02142 D47 -3.10738 -0.00008 0.00008 -0.00283 -0.00275 -3.11014 D48 -3.10628 0.00000 -0.00049 0.00377 0.00329 -3.10299 D49 0.02518 0.00004 -0.00072 0.00125 0.00054 0.02571 D50 -0.02648 0.00006 -0.00002 0.00500 0.00499 -0.02149 D51 3.10498 0.00011 -0.00024 0.00248 0.00224 3.10721 D52 -0.01372 0.00006 -0.00010 0.00578 0.00568 -0.00804 D53 3.13662 0.00000 0.00013 -0.00040 -0.00027 3.13636 D54 3.12072 0.00006 -0.00016 0.00289 0.00273 3.12345 D55 -0.01212 0.00000 0.00008 -0.00330 -0.00321 -0.01534 D56 -0.00051 -0.00003 0.00017 -0.00510 -0.00493 -0.00544 D57 -3.14108 -0.00003 0.00023 -0.00607 -0.00584 3.13626 D58 3.13232 0.00004 -0.00007 0.00109 0.00103 3.13335 D59 -0.00825 0.00003 0.00000 0.00012 0.00012 -0.00814 D60 0.00116 0.00001 -0.00016 0.00439 0.00422 0.00539 D61 -3.12276 -0.00006 0.00020 -0.00266 -0.00246 -3.12522 D62 -3.14145 0.00001 -0.00023 0.00536 0.00514 -3.13631 D63 0.01781 -0.00006 0.00014 -0.00169 -0.00155 0.01627 D64 0.01245 -0.00002 0.00008 -0.00436 -0.00428 0.00817 D65 -3.11897 -0.00007 0.00031 -0.00183 -0.00152 -3.12049 D66 3.13641 0.00005 -0.00028 0.00266 0.00239 3.13879 D67 0.00500 0.00000 -0.00005 0.00519 0.00514 0.01014 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.147557 0.001800 NO RMS Displacement 0.045278 0.001200 NO Predicted change in Energy=-2.124382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128088 0.053747 0.006252 2 6 0 0.013552 -0.050048 1.528958 3 6 0 1.220425 -0.022005 2.393951 4 6 0 1.031523 -0.117968 3.780781 5 6 0 2.125578 -0.067939 4.640520 6 6 0 3.416192 0.088678 4.125209 7 6 0 3.608350 0.183757 2.744529 8 6 0 2.516513 0.134947 1.876826 9 1 0 2.686845 0.182731 0.806943 10 1 0 4.611514 0.300290 2.342505 11 1 0 4.269749 0.129389 4.797697 12 1 0 1.974408 -0.144577 5.714332 13 1 0 0.020380 -0.234188 4.161451 14 8 0 -1.119213 -0.176150 2.005267 15 6 0 0.831605 -1.180551 -0.518332 16 6 0 0.363536 -2.446988 -0.142287 17 6 0 0.967697 -3.597335 -0.648542 18 6 0 2.038351 -3.492195 -1.542228 19 6 0 2.497580 -2.232402 -1.932166 20 6 0 1.891616 -1.080438 -1.424469 21 1 0 2.236401 -0.097388 -1.743350 22 1 0 3.319797 -2.146178 -2.638569 23 1 0 2.512234 -4.389355 -1.932777 24 1 0 0.603024 -4.577002 -0.349117 25 1 0 -0.480683 -2.526643 0.540168 26 8 0 -1.167941 0.167366 -0.550739 27 1 0 -1.767127 0.019426 0.211053 28 1 0 0.709636 0.952210 -0.246792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530530 0.000000 3 C 2.626794 1.485107 0.000000 4 C 3.884939 2.472163 1.402922 0.000000 5 C 5.047892 3.760691 2.422495 1.392340 0.000000 6 C 5.270545 4.282257 2.798373 2.418259 1.398484 7 C 4.430269 3.801954 2.422277 2.793723 2.420071 8 C 3.034833 2.533782 1.404242 2.427799 2.798571 9 H 2.684210 2.778847 2.170460 3.416756 3.882547 10 H 5.061617 4.682505 3.406758 3.880710 3.405341 11 H 6.333800 5.369550 3.885781 3.403147 2.158961 12 H 6.002533 4.622905 3.407116 2.151362 1.087105 13 H 4.166555 2.638934 2.146902 1.086659 2.165411 14 O 2.367418 1.235284 2.376708 2.789534 4.181499 15 C 1.514469 2.477629 3.158292 4.432993 5.433786 16 C 2.516183 2.942935 3.612106 4.610966 5.624937 17 C 3.803169 4.270262 4.701449 5.632847 6.463088 18 C 4.315160 5.037894 5.310813 6.382284 7.068205 19 C 3.820790 4.786694 5.023173 6.265614 6.929898 20 C 2.538379 3.648500 4.018844 5.362903 6.153372 21 H 2.743891 3.956173 4.260886 5.654041 6.384900 22 H 4.692734 5.717805 5.851985 7.110407 7.663574 23 H 5.402328 6.087414 6.281966 7.285740 7.876064 24 H 4.668585 4.936390 5.352906 6.092836 6.895382 25 H 2.704455 2.712102 3.550140 4.311619 5.445247 26 O 1.415217 2.401735 3.796229 4.866326 6.152382 27 H 1.906557 2.216420 3.700301 4.538092 5.897539 28 H 1.099758 2.154610 2.860686 4.179742 5.189549 6 7 8 9 10 6 C 0.000000 7 C 1.397226 0.000000 8 C 2.422145 1.395492 0.000000 9 H 3.398776 2.145556 1.084410 0.000000 10 H 2.156759 1.086988 2.152493 2.464978 0.000000 11 H 1.087409 2.157755 3.406664 4.293547 2.484750 12 H 2.158347 3.405481 3.885674 4.969624 4.303656 13 H 3.411319 3.880190 3.403888 4.305413 4.967167 14 O 5.013400 4.798530 3.651271 4.006352 5.760378 15 C 5.463836 4.496434 3.210332 2.656466 4.966386 16 C 5.827506 5.077730 3.921545 3.635138 5.636226 17 C 6.509263 5.725612 4.765106 4.400319 6.116800 18 C 6.844044 5.861212 5.007468 4.409562 6.007933 19 C 6.551568 5.379880 4.484765 3.656694 5.399635 20 C 5.872826 4.682511 3.572982 2.684620 4.847097 21 H 5.988865 4.701313 3.638422 2.604873 4.742733 22 H 7.124082 5.872785 5.122263 4.206661 5.697791 23 H 7.587431 6.632648 5.914593 5.332967 6.684144 24 H 7.049969 6.423975 5.551461 5.322955 6.863002 25 H 5.905764 5.378258 4.225387 4.176735 6.096756 26 O 6.548660 5.802759 4.412406 4.086920 6.464567 27 H 6.495553 5.944851 4.597577 4.496623 6.731198 28 H 5.213974 4.235689 2.905594 2.368926 4.728013 11 12 13 14 15 11 H 0.000000 12 H 2.486738 0.000000 13 H 4.312092 2.497538 0.000000 14 O 6.077165 4.829974 2.439502 0.000000 15 C 6.465056 6.420697 4.842939 3.344109 0.000000 16 C 6.804386 6.495844 4.851433 3.459370 1.401556 17 C 7.379264 7.308979 5.945099 4.806495 2.424112 18 C 7.634767 7.991765 6.871592 5.792330 2.801482 19 C 7.349130 7.943655 6.874703 5.728240 2.425034 20 C 6.770122 7.200359 5.951484 4.652517 1.398116 21 H 6.853557 7.462432 6.308419 5.031747 2.155775 22 H 7.834454 8.694103 7.796289 6.719451 3.408656 23 H 8.295011 8.762744 7.785523 6.815181 3.888649 24 H 7.879383 7.634952 6.288460 5.279840 3.408337 25 H 6.909969 6.202716 4.315102 2.842368 2.157425 26 O 7.627299 7.015894 4.876278 2.579446 2.411662 27 H 7.582432 6.656730 4.343403 1.917615 2.953871 28 H 6.228829 6.191736 4.616841 3.112821 2.153435 16 17 18 19 20 16 C 0.000000 17 C 1.394490 0.000000 18 C 2.420186 1.398581 0.000000 19 C 2.793538 2.418940 1.396432 0.000000 20 C 2.417949 2.791139 2.419085 1.397130 0.000000 21 H 3.404651 3.880444 3.406522 2.159201 1.089472 22 H 3.880900 3.405647 2.157737 1.087419 2.156280 23 H 3.405224 2.159201 1.087193 2.157003 3.404773 24 H 2.153390 1.087377 2.158816 3.404781 3.878506 25 H 1.088483 2.158058 3.407961 3.881889 3.402808 26 O 3.057303 4.329375 4.965456 4.593830 3.417793 27 H 3.278379 4.615097 5.466913 5.277484 4.155842 28 H 3.418370 4.574534 4.816262 4.022311 2.629763 21 22 23 24 25 21 H 0.000000 22 H 2.484492 0.000000 23 H 4.304991 2.486392 0.000000 24 H 4.967771 4.304806 2.487625 0.000000 25 H 4.300963 4.969181 4.306124 2.483791 0.000000 26 O 3.616900 5.463635 6.018092 5.068135 2.986651 27 H 4.456633 6.219885 6.507402 5.201783 2.871536 28 H 2.381671 4.704630 5.884236 5.531186 3.760131 26 27 28 26 O 0.000000 27 H 0.980426 0.000000 28 H 2.057586 2.685901 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.696488 1.327629 -0.893667 2 6 0 0.593221 1.432750 -0.076278 3 6 0 1.583835 0.326448 -0.058318 4 6 0 2.743149 0.501214 0.712161 5 6 0 3.718797 -0.491665 0.742379 6 6 0 3.551434 -1.662637 -0.003659 7 6 0 2.397779 -1.840633 -0.771537 8 6 0 1.415954 -0.849596 -0.807073 9 1 0 0.514745 -1.016483 -1.386656 10 1 0 2.264168 -2.752606 -1.347728 11 1 0 4.314871 -2.436650 0.019302 12 1 0 4.614603 -0.352528 1.342353 13 1 0 2.856522 1.420335 1.280661 14 8 0 0.766283 2.464891 0.579970 15 6 0 -1.563541 0.234793 -0.304137 16 6 0 -1.847268 0.251719 1.068296 17 6 0 -2.679725 -0.718744 1.624909 18 6 0 -3.243492 -1.708626 0.813533 19 6 0 -2.976467 -1.719803 -0.557085 20 6 0 -2.142356 -0.747063 -1.113867 21 1 0 -1.949328 -0.743351 -2.186096 22 1 0 -3.424952 -2.478557 -1.193980 23 1 0 -3.888454 -2.467936 1.248805 24 1 0 -2.892071 -0.703029 2.691235 25 1 0 -1.421112 1.032875 1.695178 26 8 0 -1.368775 2.572601 -0.863453 27 1 0 -0.858433 3.101883 -0.214880 28 1 0 -0.439620 1.081401 -1.934272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8123853 0.3957157 0.3186853 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.7393834947 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008335 -0.003386 -0.000342 Ang= -1.03 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) = -686.862182053 A.U. after 14 cycles NFock= 14 Conv=0.34D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1160203592 words. Actual scratch disk usage= 1144382280 words. GetIJB would need an additional 55143886 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058865021D+00 E2= -0.2899395000D+00 alpha-beta T2 = 0.5402193282D+00 E2= -0.1551893109D+01 beta-beta T2 = 0.1058865021D+00 E2= -0.2899395000D+00 ANorm= 0.1323628472D+01 E2 = -0.2131772109D+01 EUMP2 = -0.68899395416119D+03 IDoAtm=1111111111111111111111111111 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=3.61D-03 Max=7.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.41D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.55D-05 Max=2.90D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.67D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.84D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.47D-06 Max=2.75D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.65D-07 Max=8.02D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.92D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.25D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=4.04D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.59D-09 Max=2.34D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-09 Max=8.13D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.71D-10 Max=1.89D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.83D-10 Max=5.61D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.60D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.26D-11 Max=8.98D-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 -0.000151853 -0.002130986 -0.001114066 2 6 0.001632523 0.001567948 -0.000200955 3 6 0.000636470 0.000241266 -0.000559885 4 6 -0.000175302 0.000074016 0.000615622 5 6 0.000135403 0.000017795 -0.000411587 6 6 -0.000238887 -0.000039235 -0.000274188 7 6 -0.001091908 0.000033437 0.000440050 8 6 0.000285521 -0.000209190 0.000957356 9 1 -0.000328270 0.000315871 -0.000430770 10 1 0.000047346 0.000007413 -0.000166909 11 1 0.000051397 -0.000051856 -0.000028133 12 1 -0.000065649 0.000022812 0.000066579 13 1 0.000136434 0.000057256 -0.000006423 14 8 -0.001757959 -0.001401237 0.002520941 15 6 -0.000006238 -0.000099611 -0.000300717 16 6 0.000345320 0.000456645 -0.000829518 17 6 0.000240382 0.000434138 -0.000007519 18 6 -0.000125951 0.000322521 0.000316759 19 6 -0.000068582 0.000039092 0.000365915 20 6 -0.000109091 -0.000617592 -0.000469342 21 1 0.000022059 0.000014064 0.000060694 22 1 0.000073743 0.000000685 -0.000043710 23 1 -0.000138603 -0.000079464 -0.000162059 24 1 -0.000025930 -0.000056097 0.000052290 25 1 -0.000086057 -0.000215903 0.000170082 26 8 0.002169201 0.001001821 -0.000772476 27 1 -0.001727760 0.000211901 0.000814050 28 1 0.000322240 0.000082489 -0.000602080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520941 RMS 0.000687843 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 0.002727145 RMS 0.000521208 Search for a local minimum. Step number 6 out of a maximum of 152 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 1 2 3 4 5 6 DE= -4.54D-05 DEPred=-2.12D-04 R= 2.14D-01 Trust test= 2.14D-01 RLast= 1.91D-01 DXMaxT set to 3.62D-01 ITU= 0 1 0 0 0 0 Eigenvalues --- 0.00284 0.00664 0.00757 0.01427 0.01539 Eigenvalues --- 0.01747 0.01969 0.02039 0.02055 0.02064 Eigenvalues --- 0.02075 0.02083 0.02083 0.02084 0.02090 Eigenvalues --- 0.02090 0.02097 0.02101 0.02104 0.02106 Eigenvalues --- 0.02125 0.02131 0.03473 0.06505 0.06939 Eigenvalues --- 0.08008 0.15588 0.15751 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16264 0.17201 0.19683 0.21983 Eigenvalues --- 0.22000 0.22002 0.22013 0.23477 0.23503 Eigenvalues --- 0.24809 0.25092 0.27853 0.30408 0.31191 Eigenvalues --- 0.32505 0.33450 0.35019 0.35122 0.35132 Eigenvalues --- 0.35246 0.35271 0.35278 0.35280 0.35282 Eigenvalues --- 0.35298 0.35510 0.38630 0.40957 0.41353 Eigenvalues --- 0.41451 0.42276 0.43597 0.44549 0.45022 Eigenvalues --- 0.45260 0.45471 0.45662 0.45704 0.46094 Eigenvalues --- 0.47043 0.52822 0.91502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.00352202D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54917 0.45083 Iteration 1 RMS(Cart)= 0.06225112 RMS(Int)= 0.00091189 Iteration 2 RMS(Cart)= 0.00160259 RMS(Int)= 0.00001232 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89228 0.00252 0.00317 -0.00186 0.00130 2.89359 R2 2.86193 0.00019 -0.00195 0.00410 0.00215 2.86408 R3 2.67437 -0.00032 0.00065 0.00020 0.00086 2.67523 R4 2.07824 0.00038 0.00197 -0.00353 -0.00156 2.07668 R5 2.80645 -0.00037 0.00024 -0.00216 -0.00192 2.80452 R6 2.33435 0.00273 0.00113 -0.00062 0.00051 2.33486 R7 2.65114 0.00038 0.00079 -0.00114 -0.00035 2.65079 R8 2.65363 -0.00098 -0.00100 0.00025 -0.00076 2.65288 R9 2.63114 -0.00040 -0.00037 0.00042 0.00005 2.63119 R10 2.05349 -0.00014 -0.00029 0.00031 0.00002 2.05351 R11 2.64275 -0.00037 -0.00023 0.00010 -0.00013 2.64262 R12 2.05433 0.00007 0.00017 -0.00022 -0.00004 2.05429 R13 2.64037 -0.00040 -0.00066 0.00099 0.00033 2.64070 R14 2.05491 0.00002 0.00008 -0.00011 -0.00003 2.05488 R15 2.63710 -0.00075 -0.00061 0.00014 -0.00047 2.63663 R16 2.05411 0.00011 0.00023 -0.00031 -0.00008 2.05403 R17 2.04924 0.00039 0.00058 0.00029 0.00087 2.05011 R18 2.64856 -0.00063 -0.00073 0.00069 -0.00004 2.64852 R19 2.64206 0.00010 -0.00023 0.00034 0.00011 2.64217 R20 2.63520 -0.00041 -0.00048 0.00039 -0.00010 2.63511 R21 2.05693 0.00019 0.00025 -0.00018 0.00006 2.05700 R22 2.64294 -0.00043 -0.00033 0.00010 -0.00023 2.64270 R23 2.05485 0.00007 0.00017 -0.00019 -0.00003 2.05482 R24 2.63887 -0.00034 -0.00028 0.00016 -0.00012 2.63876 R25 2.05450 0.00006 0.00016 -0.00019 -0.00003 2.05447 R26 2.64019 -0.00035 -0.00034 0.00017 -0.00017 2.64003 R27 2.05492 0.00008 0.00014 -0.00013 0.00000 2.05493 R28 2.05880 0.00000 0.00013 -0.00022 -0.00010 2.05871 R29 1.85274 0.00166 0.00163 -0.00095 0.00068 1.85342 A1 1.90086 0.00071 0.00837 -0.01762 -0.00929 1.89157 A2 1.90548 0.00038 0.00123 0.00652 0.00775 1.91324 A3 1.90064 -0.00008 -0.00513 0.00928 0.00413 1.90476 A4 1.93319 -0.00003 -0.00535 0.01481 0.00950 1.94269 A5 1.91823 -0.00037 -0.00222 -0.00150 -0.00373 1.91450 A6 1.90510 -0.00061 0.00311 -0.01142 -0.00830 1.89681 A7 2.11457 -0.00017 -0.00082 -0.00410 -0.00496 2.10961 A8 2.04785 0.00203 0.00146 0.00384 0.00526 2.05310 A9 2.12064 -0.00186 -0.00069 0.00003 -0.00070 2.11993 A10 2.05449 -0.00026 0.00100 0.00073 0.00172 2.05621 A11 2.13848 0.00010 -0.00084 -0.00220 -0.00304 2.13544 A12 2.08974 0.00016 -0.00015 0.00135 0.00120 2.09093 A13 2.09686 -0.00017 -0.00032 -0.00015 -0.00047 2.09639 A14 2.07020 0.00013 0.00063 -0.00056 0.00008 2.07027 A15 2.11612 0.00004 -0.00031 0.00070 0.00038 2.11650 A16 2.09631 -0.00013 0.00018 -0.00062 -0.00044 2.09587 A17 2.09223 0.00001 -0.00015 0.00033 0.00018 2.09242 A18 2.09463 0.00012 -0.00003 0.00028 0.00025 2.09487 A19 2.09284 -0.00003 -0.00016 0.00051 0.00035 2.09319 A20 2.09522 0.00006 0.00034 -0.00057 -0.00023 2.09499 A21 2.09510 -0.00004 -0.00017 0.00004 -0.00013 2.09497 A22 2.09953 0.00031 0.00022 -0.00015 0.00007 2.09961 A23 2.09404 -0.00001 0.00026 -0.00026 0.00000 2.09403 A24 2.08961 -0.00029 -0.00047 0.00039 -0.00008 2.08952 A25 2.09102 -0.00014 0.00024 -0.00100 -0.00076 2.09026 A26 2.10974 -0.00030 -0.00098 0.00066 -0.00032 2.10942 A27 2.08177 0.00045 0.00087 0.00013 0.00101 2.08278 A28 2.08101 0.00002 -0.00136 0.00312 0.00176 2.08276 A29 2.11569 0.00020 0.00120 -0.00255 -0.00136 2.11434 A30 2.08495 -0.00022 0.00012 -0.00045 -0.00032 2.08462 A31 2.09821 0.00011 0.00005 -0.00006 -0.00001 2.09820 A32 2.08675 0.00015 -0.00033 0.00159 0.00126 2.08801 A33 2.09818 -0.00026 0.00028 -0.00154 -0.00125 2.09693 A34 2.09628 0.00011 -0.00008 0.00032 0.00025 2.09653 A35 2.09202 -0.00008 0.00005 -0.00033 -0.00027 2.09175 A36 2.09488 -0.00003 0.00001 0.00002 0.00003 2.09491 A37 2.09209 -0.00002 0.00005 -0.00015 -0.00009 2.09200 A38 2.09576 -0.00004 -0.00020 0.00026 0.00006 2.09582 A39 2.09533 0.00006 0.00014 -0.00011 0.00003 2.09536 A40 2.09409 -0.00012 -0.00005 -0.00009 -0.00014 2.09396 A41 2.09623 0.00005 0.00012 -0.00015 -0.00002 2.09621 A42 2.09281 0.00006 -0.00011 0.00028 0.00018 2.09299 A43 2.10054 0.00014 -0.00015 0.00050 0.00035 2.10088 A44 2.08777 -0.00009 -0.00005 -0.00009 -0.00014 2.08762 A45 2.09481 -0.00004 0.00021 -0.00041 -0.00020 2.09461 A46 1.81497 0.00168 0.00854 -0.00587 0.00267 1.81764 D1 1.15359 0.00031 0.01746 0.03869 0.05617 1.20975 D2 -1.97113 0.00055 0.01977 0.05409 0.07390 -1.89723 D3 -3.01674 0.00094 0.01684 0.04997 0.06677 -2.94997 D4 0.14173 0.00119 0.01915 0.06538 0.08450 0.22623 D5 -0.93816 0.00038 0.01830 0.04544 0.06373 -0.87443 D6 2.22031 0.00063 0.02060 0.06084 0.08146 2.30177 D7 0.90260 0.00030 0.00377 0.00647 0.01023 0.91282 D8 -2.29895 0.00025 0.00306 0.00871 0.01175 -2.28720 D9 -1.19321 -0.00061 0.00026 0.00052 0.00077 -1.19245 D10 1.88842 -0.00066 -0.00045 0.00276 0.00229 1.89072 D11 2.98341 0.00042 0.00125 0.00620 0.00747 2.99088 D12 -0.21814 0.00036 0.00054 0.00844 0.00900 -0.20914 D13 -0.13296 -0.00023 0.03584 -0.08177 -0.04597 -0.17894 D14 1.96008 0.00087 0.04363 -0.09021 -0.04654 1.91354 D15 -2.20877 0.00000 0.03950 -0.09012 -0.05061 -2.25938 D16 3.13810 0.00023 -0.00366 0.02489 0.02121 -3.12388 D17 0.03003 0.00034 -0.00397 0.02917 0.02519 0.05522 D18 -0.02108 0.00001 -0.00604 0.00887 0.00285 -0.01823 D19 -3.12915 0.00012 -0.00634 0.01315 0.00683 -3.12232 D20 -3.11747 0.00000 -0.00013 0.00071 0.00059 -3.11689 D21 0.02739 0.00003 -0.00102 0.00337 0.00235 0.02974 D22 -0.00843 -0.00011 0.00015 -0.00352 -0.00337 -0.01180 D23 3.13643 -0.00008 -0.00074 -0.00086 -0.00161 3.13482 D24 3.11625 -0.00005 -0.00027 -0.00091 -0.00118 3.11508 D25 -0.06480 0.00011 0.00410 -0.00705 -0.00294 -0.06774 D26 0.00884 0.00007 -0.00060 0.00347 0.00287 0.01171 D27 3.11097 0.00023 0.00377 -0.00267 0.00111 3.11208 D28 0.00871 0.00005 -0.00116 0.00410 0.00294 0.01165 D29 -3.13960 0.00003 -0.00043 0.00173 0.00131 -3.13829 D30 -3.13623 0.00002 -0.00025 0.00137 0.00112 -3.13511 D31 -0.00136 0.00000 0.00049 -0.00100 -0.00051 -0.00187 D32 -0.00939 0.00005 0.00263 -0.00464 -0.00201 -0.01140 D33 3.13970 0.00001 0.00080 -0.00154 -0.00074 3.13896 D34 3.13893 0.00007 0.00189 -0.00227 -0.00038 3.13856 D35 0.00484 0.00002 0.00006 0.00083 0.00089 0.00573 D36 0.00985 -0.00009 -0.00309 0.00462 0.00152 0.01137 D37 -3.13602 -0.00007 -0.00041 -0.00098 -0.00140 -3.13741 D38 -3.13924 -0.00004 -0.00126 0.00151 0.00025 -3.13899 D39 -0.00192 -0.00003 0.00142 -0.00409 -0.00267 -0.00459 D40 -0.00959 0.00002 0.00208 -0.00403 -0.00195 -0.01154 D41 -3.11235 -0.00012 -0.00219 0.00200 -0.00019 -3.11254 D42 3.13627 0.00001 -0.00059 0.00156 0.00096 3.13723 D43 0.03350 -0.00013 -0.00486 0.00759 0.00273 0.03623 D44 3.10413 0.00004 0.00190 -0.00283 -0.00093 3.10320 D45 -0.02743 -0.00004 0.00058 -0.00130 -0.00072 -0.02815 D46 0.02142 0.00008 0.00256 -0.00496 -0.00239 0.01903 D47 -3.11014 0.00000 0.00124 -0.00343 -0.00218 -3.11232 D48 -3.10299 -0.00005 -0.00148 0.00156 0.00008 -3.10291 D49 0.02571 0.00004 -0.00024 0.00062 0.00038 0.02609 D50 -0.02149 -0.00010 -0.00225 0.00393 0.00168 -0.01981 D51 3.10721 -0.00001 -0.00101 0.00298 0.00198 3.10919 D52 -0.00804 -0.00005 -0.00256 0.00469 0.00213 -0.00591 D53 3.13636 -0.00002 0.00012 -0.00004 0.00008 3.13644 D54 3.12345 0.00003 -0.00123 0.00317 0.00194 3.12539 D55 -0.01534 0.00006 0.00145 -0.00156 -0.00011 -0.01545 D56 -0.00544 0.00003 0.00222 -0.00337 -0.00115 -0.00658 D57 3.13626 0.00011 0.00263 -0.00262 0.00002 3.13628 D58 3.13335 0.00000 -0.00046 0.00137 0.00091 3.13425 D59 -0.00814 0.00008 -0.00005 0.00212 0.00207 -0.00607 D60 0.00539 -0.00005 -0.00190 0.00234 0.00043 0.00582 D61 -3.12522 0.00001 0.00111 -0.00252 -0.00141 -3.12663 D62 -3.13631 -0.00013 -0.00232 0.00158 -0.00073 -3.13704 D63 0.01627 -0.00007 0.00070 -0.00328 -0.00258 0.01369 D64 0.00817 0.00008 0.00193 -0.00264 -0.00071 0.00746 D65 -3.12049 -0.00001 0.00069 -0.00169 -0.00101 -3.12149 D66 3.13879 0.00003 -0.00108 0.00221 0.00114 3.13993 D67 0.01014 -0.00007 -0.00232 0.00316 0.00084 0.01098 Item Value Threshold Converged? Maximum Force 0.002727 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.312905 0.001800 NO RMS Displacement 0.062430 0.001200 NO Predicted change in Energy=-1.596961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154860 0.050489 0.011666 2 6 0 0.031678 -0.077015 1.532588 3 6 0 1.233615 -0.020755 2.401327 4 6 0 1.049002 -0.166212 3.784233 5 6 0 2.139859 -0.091734 4.646301 6 6 0 3.421063 0.142259 4.137056 7 6 0 3.608126 0.287853 2.759907 8 6 0 2.519721 0.214371 1.890037 9 1 0 2.686320 0.302430 0.821658 10 1 0 4.604195 0.465872 2.362906 11 1 0 4.272057 0.202709 4.811284 12 1 0 1.992966 -0.208056 5.717113 13 1 0 0.044378 -0.341279 4.159650 14 8 0 -1.095449 -0.265084 2.002494 15 6 0 0.832589 -1.196912 -0.519121 16 6 0 0.324771 -2.455659 -0.169868 17 6 0 0.905683 -3.614207 -0.684424 18 6 0 1.994275 -3.525194 -1.557766 19 6 0 2.494181 -2.272802 -1.920338 20 6 0 1.910982 -1.112599 -1.405039 21 1 0 2.288423 -0.134782 -1.702103 22 1 0 3.331597 -2.198626 -2.610059 23 1 0 2.449812 -4.429026 -1.954661 24 1 0 0.509880 -4.587855 -0.405661 25 1 0 -0.532052 -2.523966 0.498006 26 8 0 -1.130615 0.219045 -0.556897 27 1 0 -1.746341 0.036678 0.184432 28 1 0 0.764057 0.933246 -0.227650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531220 0.000000 3 C 2.622836 1.484091 0.000000 4 C 3.883132 2.472410 1.402736 0.000000 5 C 5.043837 3.760300 2.422029 1.392364 0.000000 6 C 5.262637 4.280102 2.797188 2.417915 1.398416 7 C 4.419753 3.798739 2.421182 2.793660 2.420408 8 C 3.024516 2.530421 1.403841 2.428135 2.799105 9 H 2.669803 2.774260 2.170289 3.417204 3.883539 10 H 5.049500 4.678896 3.405744 3.880606 3.405550 11 H 6.325410 5.367393 3.884579 3.402796 2.158745 12 H 5.999800 4.623211 3.406778 2.151475 1.087082 13 H 4.167908 2.640351 2.146793 1.086672 2.165674 14 O 2.371973 1.235556 2.375564 2.789810 4.181745 15 C 1.515606 2.470857 3.173828 4.430354 5.441687 16 C 2.518453 2.939763 3.655927 4.626121 5.663760 17 C 3.805033 4.265062 4.747873 5.646070 6.507506 18 C 4.316489 5.029116 5.341733 6.380694 7.092270 19 C 3.821353 4.775782 5.033640 6.250472 6.928445 20 C 2.538462 3.637838 4.017384 5.344830 6.141113 21 H 2.742886 3.944548 4.238368 5.624681 6.350289 22 H 4.692933 5.705455 5.853088 7.087166 7.649444 23 H 5.403638 6.078509 6.315586 7.284831 7.904484 24 H 4.670593 4.932865 5.409379 6.115292 6.956598 25 H 2.708541 2.715828 3.606422 4.342583 5.501201 26 O 1.415670 2.409258 3.794493 4.872839 6.153524 27 H 1.909085 2.234234 3.714574 4.562201 5.918388 28 H 1.098932 2.157648 2.835864 4.169558 5.167090 6 7 8 9 10 6 C 0.000000 7 C 1.397401 0.000000 8 C 2.422130 1.395242 0.000000 9 H 3.399613 2.146334 1.084870 0.000000 10 H 2.156881 1.086947 2.152183 2.465847 0.000000 11 H 1.087395 2.157823 3.406538 4.294371 2.484779 12 H 2.158416 3.405838 3.886184 4.970595 4.303882 13 H 3.411206 3.880127 3.403999 4.305393 4.967063 14 O 5.012102 4.796148 3.648558 4.002277 5.757615 15 C 5.493047 4.545344 3.262234 2.735330 5.029506 16 C 5.906421 5.185640 4.023689 3.763920 5.767474 17 C 6.609452 5.864528 4.887840 4.558399 6.293827 18 C 6.922206 5.982152 5.113490 4.559747 6.173488 19 C 6.586627 5.450002 4.550345 3.766601 5.504423 20 C 5.879612 4.710451 3.604017 2.749844 4.893095 21 H 5.954445 4.672234 3.616473 2.592074 4.716766 22 H 7.142220 5.924152 5.170354 4.295154 5.783548 23 H 7.677825 6.768884 6.028908 5.490953 6.873338 24 H 7.175323 6.587297 5.689557 5.491639 7.068842 25 H 5.998213 5.492139 4.330076 4.295484 6.228805 26 O 6.538874 5.784600 4.394594 4.059108 6.440048 27 H 6.506647 5.946972 4.597819 4.486108 6.727500 28 H 5.170687 4.175016 2.843191 2.279051 4.655758 11 12 13 14 15 11 H 0.000000 12 H 2.486666 0.000000 13 H 4.312055 2.498087 0.000000 14 O 6.076039 4.831145 2.440970 0.000000 15 C 6.496314 6.419885 4.821232 3.308199 0.000000 16 C 6.889112 6.518523 4.826380 3.396292 1.401536 17 C 7.490269 7.332376 5.909226 4.737160 2.424043 18 C 7.723363 7.995453 6.828489 5.731506 2.801641 19 C 7.389434 7.927487 6.833635 5.683747 2.425249 20 C 6.778450 7.179831 5.919874 4.622574 1.398174 21 H 6.817105 7.425459 6.280010 5.019124 2.155694 22 H 7.856666 8.665800 7.751419 6.679294 3.408884 23 H 8.399498 8.768205 7.738255 6.750286 3.888798 24 H 8.019975 7.672715 6.252372 5.202177 3.408153 25 H 7.008465 6.243255 4.301631 2.771904 2.158209 26 O 7.616200 7.021565 4.892891 2.605014 2.420854 27 H 7.593184 6.682281 4.376287 1.954500 2.944081 28 H 6.183091 6.176812 4.625014 3.141226 2.151098 16 17 18 19 20 16 C 0.000000 17 C 1.394439 0.000000 18 C 2.420209 1.398458 0.000000 19 C 2.793550 2.418714 1.396370 0.000000 20 C 2.417752 2.790691 2.418858 1.397041 0.000000 21 H 3.404430 3.879954 3.406207 2.158956 1.089420 22 H 3.880928 3.405437 2.157668 1.087420 2.156310 23 H 3.405211 2.159112 1.087176 2.156954 3.404572 24 H 2.153166 1.087363 2.158709 3.404580 3.878047 25 H 1.088516 2.157278 3.407490 3.881953 3.403227 26 O 3.069524 4.342418 4.978554 4.605151 3.426942 27 H 3.259874 4.595335 5.451091 5.267426 4.150092 28 H 3.417746 4.572530 4.812518 4.017121 2.624341 21 22 23 24 25 21 H 0.000000 22 H 2.484361 0.000000 23 H 4.304691 2.486318 0.000000 24 H 4.967277 4.304634 2.487562 0.000000 25 H 4.301600 4.969275 4.305385 2.482312 0.000000 26 O 3.623053 5.474664 6.031398 5.081376 2.999201 27 H 4.457323 6.212183 6.490449 5.179290 2.851268 28 H 2.374529 4.698591 5.880332 5.529815 3.762817 26 27 28 26 O 0.000000 27 H 0.980787 0.000000 28 H 2.051407 2.697358 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.688264 1.285864 -0.924592 2 6 0 0.577848 1.413741 -0.072981 3 6 0 1.591733 0.330248 -0.048420 4 6 0 2.716827 0.505172 0.770870 5 6 0 3.712130 -0.467803 0.807886 6 6 0 3.599694 -1.616029 0.017633 7 6 0 2.480198 -1.793013 -0.799763 8 6 0 1.478883 -0.822297 -0.841941 9 1 0 0.603646 -0.988105 -1.461142 10 1 0 2.390144 -2.687031 -1.411380 11 1 0 4.378671 -2.374220 0.045340 12 1 0 4.580995 -0.329862 1.446473 13 1 0 2.787500 1.407467 1.372305 14 8 0 0.703769 2.430563 0.617538 15 6 0 -1.568861 0.214226 -0.313689 16 6 0 -1.895912 0.287697 1.047171 17 6 0 -2.741819 -0.662615 1.617969 18 6 0 -3.273936 -1.690318 0.832882 19 6 0 -2.962850 -1.758911 -0.526665 20 6 0 -2.115998 -0.805867 -1.097870 21 1 0 -1.887846 -0.847792 -2.162306 22 1 0 -3.385541 -2.548231 -1.143746 23 1 0 -3.929427 -2.433743 1.279652 24 1 0 -2.987739 -0.602648 2.675459 25 1 0 -1.493583 1.096482 1.654514 26 8 0 -1.355615 2.533372 -0.974462 27 1 0 -0.892924 3.079646 -0.304056 28 1 0 -0.407175 0.995980 -1.946653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8182318 0.3890183 0.3182112 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.4977715281 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006769 0.005177 -0.003882 Ang= 1.07 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) = -686.862586128 A.U. after 14 cycles NFock= 14 Conv=0.45D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1155080104 words. Actual scratch disk usage= 1139244456 words. GetIJB would need an additional 55140384 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058648774D+00 E2= -0.2898603910D+00 alpha-beta T2 = 0.5402115491D+00 E2= -0.1551782956D+01 beta-beta T2 = 0.1058648774D+00 E2= -0.2898603910D+00 ANorm= 0.1323609196D+01 E2 = -0.2131503738D+01 EUMP2 = -0.68899408986689D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.86D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.83D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.65D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.72D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.47D-06 Max=2.53D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.70D-07 Max=7.71D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.79D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.36D-08 Max=1.15D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.59D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.02D-09 Max=2.40D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.58D-09 Max=8.42D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.06D-10 Max=1.79D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.91D-10 Max=5.58D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.01D-10 Max=2.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.43D-11 Max=8.87D-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 0.000405878 -0.000365205 -0.000344716 2 6 0.000947514 0.000185592 -0.000988171 3 6 0.000771644 0.000462745 -0.000629368 4 6 -0.000067737 -0.000017203 0.000689275 5 6 0.000010502 0.000080752 -0.000497476 6 6 -0.000133985 -0.000046527 -0.000400195 7 6 -0.000765936 0.000017432 0.000479306 8 6 0.000383735 -0.000588482 0.000920570 9 1 -0.000194957 0.000243546 -0.000181643 10 1 0.000118616 -0.000030953 -0.000118203 11 1 0.000076092 -0.000025126 -0.000055565 12 1 -0.000051137 0.000034815 0.000082697 13 1 0.000142891 0.000040540 -0.000041311 14 8 -0.001985130 -0.000211147 0.000875248 15 6 -0.000334174 -0.000040151 -0.000171917 16 6 0.000085177 0.000287783 -0.000647995 17 6 0.000341479 0.000386754 -0.000003537 18 6 -0.000157638 0.000260188 0.000235867 19 6 -0.000035527 0.000090913 0.000457029 20 6 0.000031460 -0.000442776 -0.000230127 21 1 0.000021925 0.000022520 -0.000029679 22 1 0.000039311 0.000020826 -0.000063842 23 1 -0.000102863 -0.000083797 -0.000151734 24 1 -0.000045508 -0.000065181 0.000023408 25 1 0.000038958 -0.000046088 0.000144499 26 8 0.001350584 0.000093300 0.000963919 27 1 -0.000995236 -0.000384054 0.000346562 28 1 0.000104061 0.000118986 -0.000662899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985130 RMS 0.000458492 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 0.002175935 RMS 0.000327690 Search for a local minimum. Step number 7 out of a maximum of 152 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 2 3 4 5 6 7 DE= -1.36D-04 DEPred=-1.60D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 6.0885D-01 5.9881D-01 Trust test= 8.50D-01 RLast= 2.00D-01 DXMaxT set to 5.99D-01 ITU= 1 0 1 0 0 0 0 Eigenvalues --- 0.00282 0.00660 0.00757 0.01456 0.01560 Eigenvalues --- 0.01925 0.01977 0.02031 0.02057 0.02064 Eigenvalues --- 0.02071 0.02083 0.02083 0.02085 0.02089 Eigenvalues --- 0.02097 0.02098 0.02103 0.02106 0.02110 Eigenvalues --- 0.02131 0.02162 0.03494 0.06839 0.06896 Eigenvalues --- 0.07981 0.15706 0.15748 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16009 0.16288 0.18639 0.21085 0.21989 Eigenvalues --- 0.22000 0.22008 0.22085 0.23478 0.23496 Eigenvalues --- 0.24800 0.25105 0.27621 0.29998 0.31396 Eigenvalues --- 0.32309 0.33535 0.35067 0.35124 0.35243 Eigenvalues --- 0.35275 0.35279 0.35281 0.35282 0.35298 Eigenvalues --- 0.35418 0.35519 0.39487 0.41223 0.41381 Eigenvalues --- 0.41454 0.42775 0.43949 0.44821 0.45067 Eigenvalues --- 0.45394 0.45600 0.45666 0.45787 0.46098 Eigenvalues --- 0.48014 0.53132 0.93547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.46323956D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78880 0.13062 0.08058 Iteration 1 RMS(Cart)= 0.00985162 RMS(Int)= 0.00002860 Iteration 2 RMS(Cart)= 0.00005394 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89359 0.00018 0.00029 0.00058 0.00088 2.89446 R2 2.86408 -0.00022 -0.00080 0.00053 -0.00027 2.86381 R3 2.67523 -0.00088 -0.00006 -0.00097 -0.00104 2.67419 R4 2.07668 0.00030 0.00068 -0.00013 0.00055 2.07723 R5 2.80452 0.00039 0.00045 0.00064 0.00108 2.80561 R6 2.33486 0.00218 0.00009 0.00166 0.00175 2.33661 R7 2.65079 0.00038 0.00022 0.00055 0.00077 2.65156 R8 2.65288 -0.00053 -0.00002 -0.00077 -0.00079 2.65209 R9 2.63119 -0.00036 -0.00008 -0.00039 -0.00047 2.63072 R10 2.05351 -0.00015 -0.00006 -0.00029 -0.00034 2.05317 R11 2.64262 -0.00025 -0.00001 -0.00037 -0.00039 2.64224 R12 2.05429 0.00008 0.00004 0.00012 0.00016 2.05444 R13 2.64070 -0.00060 -0.00019 -0.00075 -0.00094 2.63977 R14 2.05488 0.00002 0.00002 0.00002 0.00004 2.05492 R15 2.63663 -0.00054 -0.00001 -0.00082 -0.00082 2.63580 R16 2.05403 0.00015 0.00006 0.00022 0.00028 2.05431 R17 2.05011 0.00017 -0.00008 0.00033 0.00025 2.05036 R18 2.64852 -0.00057 -0.00012 -0.00074 -0.00086 2.64766 R19 2.64217 0.00005 -0.00006 0.00021 0.00015 2.64232 R20 2.63511 -0.00029 -0.00007 -0.00036 -0.00042 2.63469 R21 2.05700 0.00006 0.00003 0.00011 0.00014 2.05714 R22 2.64270 -0.00035 -0.00001 -0.00053 -0.00054 2.64216 R23 2.05482 0.00008 0.00004 0.00011 0.00015 2.05497 R24 2.63876 -0.00026 -0.00002 -0.00033 -0.00035 2.63840 R25 2.05447 0.00008 0.00004 0.00011 0.00014 2.05461 R26 2.64003 -0.00038 -0.00003 -0.00051 -0.00054 2.63948 R27 2.05493 0.00007 0.00002 0.00011 0.00013 2.05506 R28 2.05871 0.00004 0.00004 0.00001 0.00005 2.05876 R29 1.85342 0.00096 0.00015 0.00125 0.00139 1.85481 A1 1.89157 0.00107 0.00346 0.00032 0.00377 1.89534 A2 1.91324 -0.00125 -0.00142 -0.00301 -0.00443 1.90880 A3 1.90476 0.00034 -0.00179 0.00468 0.00290 1.90766 A4 1.94269 0.00011 -0.00296 0.00308 0.00011 1.94281 A5 1.91450 -0.00053 0.00039 -0.00183 -0.00145 1.91305 A6 1.89681 0.00025 0.00231 -0.00315 -0.00084 1.89597 A7 2.10961 0.00047 0.00090 0.00126 0.00217 2.11178 A8 2.05310 -0.00018 -0.00085 -0.00023 -0.00107 2.05204 A9 2.11993 -0.00029 0.00003 -0.00112 -0.00108 2.11885 A10 2.05621 -0.00029 -0.00019 -0.00087 -0.00105 2.05516 A11 2.13544 0.00046 0.00049 0.00114 0.00163 2.13706 A12 2.09093 -0.00017 -0.00028 -0.00024 -0.00052 2.09042 A13 2.09639 -0.00010 0.00004 -0.00008 -0.00004 2.09635 A14 2.07027 0.00006 0.00010 -0.00004 0.00006 2.07034 A15 2.11650 0.00004 -0.00014 0.00012 -0.00002 2.11649 A16 2.09587 0.00002 0.00013 0.00000 0.00013 2.09599 A17 2.09242 -0.00005 -0.00007 -0.00016 -0.00022 2.09219 A18 2.09487 0.00002 -0.00006 0.00016 0.00010 2.09497 A19 2.09319 -0.00003 -0.00010 -0.00016 -0.00026 2.09293 A20 2.09499 0.00010 0.00011 0.00039 0.00050 2.09549 A21 2.09497 -0.00007 0.00000 -0.00024 -0.00024 2.09473 A22 2.09961 0.00017 0.00002 0.00042 0.00045 2.10005 A23 2.09403 -0.00002 0.00005 0.00004 0.00009 2.09413 A24 2.08952 -0.00015 -0.00007 -0.00047 -0.00053 2.08899 A25 2.09026 0.00011 0.00020 0.00005 0.00026 2.09052 A26 2.10942 -0.00025 -0.00011 -0.00088 -0.00099 2.10843 A27 2.08278 0.00014 -0.00006 0.00093 0.00087 2.08365 A28 2.08276 0.00003 -0.00061 0.00077 0.00016 2.08292 A29 2.11434 0.00005 0.00050 -0.00033 0.00017 2.11450 A30 2.08462 -0.00008 0.00009 -0.00040 -0.00030 2.08432 A31 2.09820 0.00001 0.00001 0.00003 0.00004 2.09824 A32 2.08801 0.00003 -0.00033 0.00060 0.00028 2.08829 A33 2.09693 -0.00005 0.00032 -0.00060 -0.00029 2.09664 A34 2.09653 0.00009 -0.00007 0.00031 0.00025 2.09678 A35 2.09175 -0.00006 0.00007 -0.00027 -0.00020 2.09154 A36 2.09491 -0.00003 0.00000 -0.00004 -0.00005 2.09486 A37 2.09200 -0.00002 0.00003 -0.00011 -0.00008 2.09191 A38 2.09582 -0.00003 -0.00005 -0.00009 -0.00014 2.09569 A39 2.09536 0.00005 0.00002 0.00020 0.00022 2.09558 A40 2.09396 -0.00007 0.00002 -0.00023 -0.00021 2.09375 A41 2.09621 0.00005 0.00003 0.00013 0.00016 2.09636 A42 2.09299 0.00002 -0.00006 0.00008 0.00003 2.09301 A43 2.10088 0.00006 -0.00010 0.00038 0.00028 2.10116 A44 2.08762 -0.00001 0.00002 -0.00006 -0.00004 2.08758 A45 2.09461 -0.00005 0.00008 -0.00030 -0.00022 2.09439 A46 1.81764 0.00093 0.00096 0.00421 0.00517 1.82281 D1 1.20975 0.00000 -0.00874 0.00588 -0.00285 1.20690 D2 -1.89723 -0.00009 -0.01207 0.00862 -0.00345 -1.90068 D3 -2.94997 0.00004 -0.01109 0.00801 -0.00308 -2.95305 D4 0.22623 -0.00005 -0.01443 0.01075 -0.00367 0.22256 D5 -0.87443 -0.00019 -0.01019 0.00520 -0.00500 -0.87943 D6 2.30177 -0.00028 -0.01352 0.00794 -0.00560 2.29617 D7 0.91282 -0.00046 -0.00149 0.00472 0.00325 0.91607 D8 -2.28720 -0.00044 -0.00194 0.00557 0.00364 -2.28356 D9 -1.19245 0.00032 -0.00011 0.00634 0.00622 -1.18623 D10 1.89072 0.00034 -0.00056 0.00718 0.00661 1.89733 D11 2.99088 0.00028 -0.00135 0.00952 0.00816 2.99904 D12 -0.20914 0.00031 -0.00180 0.01036 0.00855 -0.20060 D13 -0.17894 -0.00043 0.01612 -0.02673 -0.01060 -0.18954 D14 1.91354 0.00016 0.01763 -0.02634 -0.00873 1.90482 D15 -2.25938 -0.00027 0.01775 -0.02876 -0.01101 -2.27039 D16 -3.12388 -0.00015 -0.00513 -0.00195 -0.00708 -3.13096 D17 0.05522 -0.00020 -0.00603 -0.00298 -0.00901 0.04621 D18 -0.01823 -0.00005 -0.00168 -0.00477 -0.00646 -0.02468 D19 -3.12232 -0.00011 -0.00258 -0.00581 -0.00839 -3.13071 D20 -3.11689 -0.00006 -0.00015 -0.00187 -0.00201 -3.11890 D21 0.02974 -0.00007 -0.00068 -0.00145 -0.00213 0.02761 D22 -0.01180 0.00001 0.00074 -0.00083 -0.00009 -0.01189 D23 3.13482 0.00000 0.00021 -0.00041 -0.00021 3.13461 D24 3.11508 0.00005 0.00020 0.00179 0.00199 3.11706 D25 -0.06774 0.00016 0.00135 0.00465 0.00600 -0.06174 D26 0.01171 0.00000 -0.00071 0.00074 0.00003 0.01174 D27 3.11208 0.00011 0.00044 0.00360 0.00404 3.11612 D28 0.01165 -0.00003 -0.00083 0.00010 -0.00073 0.01092 D29 -3.13829 -0.00002 -0.00035 -0.00015 -0.00050 -3.13879 D30 -3.13511 -0.00002 -0.00028 -0.00033 -0.00061 -3.13572 D31 -0.00187 -0.00001 0.00019 -0.00058 -0.00038 -0.00225 D32 -0.01140 0.00005 0.00089 0.00072 0.00162 -0.00978 D33 3.13896 0.00003 0.00030 0.00060 0.00090 3.13986 D34 3.13856 0.00004 0.00042 0.00097 0.00139 3.13994 D35 0.00573 0.00002 -0.00018 0.00085 0.00067 0.00640 D36 0.01137 -0.00005 -0.00088 -0.00080 -0.00168 0.00969 D37 -3.13741 -0.00002 0.00022 -0.00104 -0.00082 -3.13824 D38 -3.13899 -0.00003 -0.00028 -0.00068 -0.00096 -3.13995 D39 -0.00459 0.00000 0.00082 -0.00092 -0.00010 -0.00469 D40 -0.01154 0.00002 0.00078 0.00007 0.00085 -0.01069 D41 -3.11254 -0.00008 -0.00035 -0.00271 -0.00306 -3.11560 D42 3.13723 -0.00001 -0.00031 0.00030 0.00000 3.13722 D43 0.03623 -0.00011 -0.00145 -0.00247 -0.00392 0.03231 D44 3.10320 0.00007 0.00054 0.00148 0.00202 3.10521 D45 -0.02815 -0.00003 0.00026 -0.00180 -0.00154 -0.02969 D46 0.01903 0.00004 0.00096 0.00065 0.00162 0.02064 D47 -3.11232 -0.00006 0.00068 -0.00262 -0.00194 -3.11426 D48 -3.10291 -0.00009 -0.00028 -0.00234 -0.00262 -3.10554 D49 0.02609 -0.00004 -0.00012 -0.00049 -0.00061 0.02548 D50 -0.01981 -0.00006 -0.00076 -0.00146 -0.00222 -0.02203 D51 3.10919 -0.00001 -0.00060 0.00039 -0.00020 3.10899 D52 -0.00591 -0.00004 -0.00091 -0.00046 -0.00137 -0.00728 D53 3.13644 0.00000 0.00000 -0.00029 -0.00029 3.13615 D54 3.12539 0.00006 -0.00063 0.00284 0.00221 3.12759 D55 -0.01545 0.00010 0.00028 0.00301 0.00329 -0.01216 D56 -0.00658 0.00005 0.00064 0.00105 0.00169 -0.00489 D57 3.13628 0.00010 0.00047 0.00291 0.00338 3.13966 D58 3.13425 0.00002 -0.00027 0.00088 0.00061 3.13486 D59 -0.00607 0.00006 -0.00045 0.00274 0.00229 -0.00378 D60 0.00582 -0.00007 -0.00043 -0.00185 -0.00228 0.00354 D61 -3.12663 0.00001 0.00050 -0.00023 0.00027 -3.12636 D62 -3.13704 -0.00012 -0.00026 -0.00371 -0.00397 -3.14101 D63 0.01369 -0.00004 0.00067 -0.00208 -0.00141 0.01228 D64 0.00746 0.00008 0.00049 0.00207 0.00256 0.01002 D65 -3.12149 0.00002 0.00034 0.00020 0.00054 -3.12096 D66 3.13993 -0.00001 -0.00043 0.00044 0.00001 3.13994 D67 0.01098 -0.00006 -0.00059 -0.00142 -0.00201 0.00896 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.045696 0.001800 NO RMS Displacement 0.009850 0.001200 NO Predicted change in Energy=-2.715787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152668 0.047830 0.012298 2 6 0 0.032537 -0.075786 1.534250 3 6 0 1.234958 -0.018817 2.403252 4 6 0 1.047671 -0.152380 3.787411 5 6 0 2.137911 -0.079281 4.649979 6 6 0 3.421341 0.140544 4.140587 7 6 0 3.610554 0.275211 2.763123 8 6 0 2.523194 0.203027 1.892537 9 1 0 2.690595 0.285345 0.823691 10 1 0 4.608357 0.443030 2.365630 11 1 0 4.272399 0.199171 4.814927 12 1 0 1.988695 -0.185897 5.721563 13 1 0 0.041547 -0.317098 4.162970 14 8 0 -1.095214 -0.261109 2.006181 15 6 0 0.831340 -1.197548 -0.521617 16 6 0 0.325621 -2.457304 -0.174788 17 6 0 0.908981 -3.613903 -0.690351 18 6 0 1.996998 -3.522036 -1.563655 19 6 0 2.495366 -2.268521 -1.923736 20 6 0 1.909245 -1.110343 -1.407974 21 1 0 2.285254 -0.131495 -1.703560 22 1 0 3.332381 -2.191825 -2.613777 23 1 0 2.452284 -4.424702 -1.963690 24 1 0 0.514622 -4.588625 -0.412994 25 1 0 -0.529690 -2.528531 0.494837 26 8 0 -1.136258 0.211737 -0.548393 27 1 0 -1.751424 0.020538 0.192151 28 1 0 0.757697 0.931957 -0.233782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531683 0.000000 3 C 2.625348 1.484664 0.000000 4 C 3.884918 2.472468 1.403143 0.000000 5 C 5.046328 3.760369 2.422140 1.392117 0.000000 6 C 5.266459 4.280629 2.797141 2.417612 1.398211 7 C 4.424445 3.799413 2.420623 2.792914 2.419621 8 C 3.029650 2.531695 1.403423 2.427762 2.798505 9 H 2.675041 2.774992 2.169424 3.416787 3.883154 10 H 5.054455 4.679583 3.405075 3.880007 3.405020 11 H 6.329323 5.367949 3.884552 3.402683 2.158885 12 H 6.001777 4.623015 3.406938 2.151185 1.087164 13 H 4.168165 2.639788 2.147047 1.086491 2.165289 14 O 2.372388 1.236481 2.376147 2.788648 4.180410 15 C 1.515463 2.474475 3.179178 4.439244 5.450050 16 C 2.518056 2.945901 3.663250 4.640371 5.676069 17 C 3.804473 4.270278 4.754081 5.661424 6.520962 18 C 4.316147 5.033166 5.346924 6.394506 7.105045 19 C 3.821249 4.778210 5.037125 6.260277 6.937887 20 C 2.538523 3.639921 4.021384 5.352758 6.149322 21 H 2.743036 3.944775 4.240485 5.628748 6.355461 22 H 4.692856 5.707252 5.855914 7.096087 7.658444 23 H 5.403360 6.083077 6.321699 7.300741 7.919730 24 H 4.669968 4.938611 5.416020 6.132521 6.971582 25 H 2.708522 2.722578 3.613128 4.356053 5.511816 26 O 1.415122 2.405442 3.793155 4.868400 6.150442 27 H 1.912762 2.234508 3.716046 4.559685 5.916850 28 H 1.099224 2.160403 2.843536 4.174908 5.174815 6 7 8 9 10 6 C 0.000000 7 C 1.396906 0.000000 8 C 2.421633 1.394806 0.000000 9 H 3.399523 2.146584 1.085002 0.000000 10 H 2.156613 1.087095 2.151586 2.465817 0.000000 11 H 1.087415 2.157248 3.405892 4.294123 2.484228 12 H 2.158361 3.405204 3.885666 4.970300 4.303541 13 H 3.410710 3.879203 3.403523 4.304785 4.966284 14 O 5.011615 4.796338 3.649824 4.003654 5.758102 15 C 5.498613 4.547809 3.263758 2.732334 5.029269 16 C 5.912255 5.185435 4.022501 3.756618 5.762594 17 C 6.614060 5.860903 4.883231 4.546494 6.283559 18 C 6.926877 5.978599 5.108643 4.547157 6.162809 19 C 6.590679 5.448015 4.546786 3.756156 5.496900 20 C 5.885379 4.712989 3.604892 2.745684 4.892674 21 H 5.959761 4.676867 3.619451 2.593271 4.720719 22 H 7.146279 5.922390 5.166911 4.285376 5.776251 23 H 7.683928 6.765613 6.024233 5.478213 6.861958 24 H 7.179775 6.582508 5.684168 5.479035 7.056697 25 H 6.002174 5.490693 4.328403 4.289087 6.223308 26 O 6.539366 5.788125 4.398841 4.066059 6.445590 27 H 6.508613 5.951938 4.604017 4.494496 6.734191 28 H 5.182320 4.189457 2.858243 2.296182 4.671571 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 4.311808 2.497560 0.000000 14 O 6.075540 4.829100 2.438668 0.000000 15 C 6.501570 6.429635 4.831596 3.313351 0.000000 16 C 6.894285 6.533916 4.845340 3.405682 1.401081 17 C 7.494011 7.350486 5.930944 4.746505 2.423483 18 C 7.727298 8.012758 6.847602 5.739264 2.801401 19 C 7.393033 7.940066 6.846698 5.689132 2.425264 20 C 6.784086 7.189660 5.928992 4.626492 1.398253 21 H 6.822665 7.431242 6.283697 5.020612 2.155765 22 H 7.860417 8.677969 7.763279 6.683957 3.408948 23 H 8.404919 8.788941 7.760156 6.758707 3.888644 24 H 8.023406 7.693484 6.277674 5.212617 3.407567 25 H 7.011675 6.256904 4.321105 2.783016 2.158031 26 O 7.617016 7.016822 4.885062 2.598291 2.420381 27 H 7.595289 6.678735 4.369914 1.949523 2.943445 28 H 6.195125 6.183129 4.626493 3.142311 2.150131 16 17 18 19 20 16 C 0.000000 17 C 1.394215 0.000000 18 C 2.419940 1.398171 0.000000 19 C 2.793251 2.418245 1.396183 0.000000 20 C 2.417212 2.789861 2.418304 1.396755 0.000000 21 H 3.403923 3.879161 3.405647 2.158589 1.089449 22 H 3.880690 3.405106 2.157652 1.087490 2.156127 23 H 3.404926 2.158835 1.087253 2.156981 3.404215 24 H 2.152904 1.087441 2.158488 3.404198 3.877293 25 H 1.088590 2.156960 3.407139 3.881761 3.402991 26 O 3.066015 4.340354 4.978866 4.607813 3.429557 27 H 3.253992 4.589742 5.448243 5.268017 4.152083 28 H 3.417200 4.571234 4.810663 4.014785 2.622171 21 22 23 24 25 21 H 0.000000 22 H 2.483935 0.000000 23 H 4.304323 2.486548 0.000000 24 H 4.966559 4.304400 2.487179 0.000000 25 H 4.301470 4.969150 4.304879 2.481680 0.000000 26 O 3.627529 5.478290 6.031356 5.078111 2.994214 27 H 4.462242 6.213925 6.486830 5.171610 2.842887 28 H 2.371625 4.695891 5.878605 5.528835 3.763406 26 27 28 26 O 0.000000 27 H 0.981525 0.000000 28 H 2.050551 2.703292 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.688719 1.286487 -0.923080 2 6 0 0.581069 1.412552 -0.075850 3 6 0 1.594327 0.327699 -0.050796 4 6 0 2.725728 0.508980 0.759069 5 6 0 3.719649 -0.464955 0.798598 6 6 0 3.599699 -1.620965 0.021264 7 6 0 2.475043 -1.803463 -0.786937 8 6 0 1.474959 -0.832224 -0.831773 9 1 0 0.596514 -1.000568 -1.445958 10 1 0 2.379165 -2.703273 -1.389369 11 1 0 4.377131 -2.380682 0.051276 12 1 0 4.593395 -0.321690 1.429446 13 1 0 2.802030 1.416891 1.350963 14 8 0 0.711343 2.431782 0.611962 15 6 0 -1.572009 0.216423 -0.313663 16 6 0 -1.900553 0.289830 1.046373 17 6 0 -2.746911 -0.660375 1.616130 18 6 0 -3.279423 -1.687097 0.830537 19 6 0 -2.966628 -1.756095 -0.528405 20 6 0 -2.119921 -0.802757 -1.098632 21 1 0 -1.890810 -0.844732 -2.162890 22 1 0 -3.389789 -2.544608 -1.146318 23 1 0 -3.937897 -2.428604 1.276293 24 1 0 -2.993725 -0.600371 2.673490 25 1 0 -1.496440 1.096687 1.655225 26 8 0 -1.350316 2.536697 -0.965908 27 1 0 -0.891078 3.079922 -0.289595 28 1 0 -0.414582 0.998955 -1.948003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8190070 0.3886661 0.3174671 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.2933172059 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000545 -0.000158 0.000668 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) = -686.862652895 A.U. after 12 cycles NFock= 12 Conv=0.39D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154692104 words. Actual scratch disk usage= 1138735112 words. GetIJB would need an additional 55139712 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058550805D+00 E2= -0.2898558826D+00 alpha-beta T2 = 0.5401740678D+00 E2= -0.1551759487D+01 beta-beta T2 = 0.1058550805D+00 E2= -0.2898558826D+00 ANorm= 0.1323587635D+01 E2 = -0.2131471253D+01 EUMP2 = -0.68899412414766D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.80D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.65D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.88D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=7.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.36D-08 Max=1.15D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=4.61D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.96D-09 Max=2.43D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.56D-09 Max=8.57D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.02D-10 Max=1.81D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.89D-10 Max=5.69D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.96D-11 Max=2.66D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.40D-11 Max=9.00D-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 -0.000248588 -0.000313308 -0.000064714 2 6 0.000501690 -0.000047580 -0.000221861 3 6 0.000105557 0.000341029 -0.000265336 4 6 -0.000052212 -0.000031515 0.000329206 5 6 -0.000063555 0.000049423 -0.000197607 6 6 0.000010937 -0.000051909 -0.000139809 7 6 -0.000220709 0.000085632 0.000192183 8 6 0.000055671 -0.000334875 0.000284768 9 1 -0.000119096 0.000114389 -0.000147151 10 1 0.000045048 -0.000045873 -0.000057457 11 1 0.000031418 -0.000007383 -0.000025798 12 1 -0.000027820 0.000022457 0.000033873 13 1 0.000042691 0.000007456 -0.000011635 14 8 -0.000606271 -0.000148410 0.000448249 15 6 -0.000174958 0.000101230 -0.000071066 16 6 -0.000002379 0.000140546 -0.000251881 17 6 0.000148459 0.000084183 0.000044252 18 6 -0.000085658 0.000054966 0.000029825 19 6 0.000014806 0.000049676 0.000170434 20 6 0.000039249 -0.000140408 -0.000036445 21 1 0.000009331 0.000025115 -0.000014199 22 1 0.000004155 0.000014328 -0.000030164 23 1 -0.000024950 -0.000034344 -0.000031958 24 1 -0.000029995 -0.000027833 -0.000006731 25 1 0.000014861 -0.000006668 0.000072641 26 8 0.000568338 0.000157390 0.000114920 27 1 0.000056762 -0.000129151 0.000130520 28 1 0.000007220 0.000071439 -0.000277060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606271 RMS 0.000172697 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 0.000746287 RMS 0.000118884 Search for a local minimum. Step number 8 out of a maximum of 152 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 2 3 4 5 6 7 8 DE= -3.43D-05 DEPred=-2.72D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.0071D+00 1.0377D-01 Trust test= 1.26D+00 RLast= 3.46D-02 DXMaxT set to 5.99D-01 ITU= 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00263 0.00623 0.00755 0.01456 0.01566 Eigenvalues --- 0.01717 0.01973 0.02024 0.02052 0.02065 Eigenvalues --- 0.02070 0.02082 0.02084 0.02084 0.02091 Eigenvalues --- 0.02094 0.02097 0.02100 0.02105 0.02107 Eigenvalues --- 0.02119 0.02132 0.03514 0.06763 0.06928 Eigenvalues --- 0.07962 0.15613 0.15847 0.15988 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16456 0.20116 0.20856 0.21965 Eigenvalues --- 0.21999 0.22001 0.22104 0.23476 0.23510 Eigenvalues --- 0.24841 0.25203 0.28188 0.29696 0.31432 Eigenvalues --- 0.32491 0.33484 0.35078 0.35119 0.35249 Eigenvalues --- 0.35267 0.35277 0.35279 0.35282 0.35298 Eigenvalues --- 0.35461 0.35507 0.40103 0.40898 0.41377 Eigenvalues --- 0.41476 0.43491 0.44944 0.45049 0.45182 Eigenvalues --- 0.45489 0.45647 0.45722 0.45888 0.46106 Eigenvalues --- 0.47847 0.53985 0.89024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.12458194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45245 -0.36243 -0.05854 -0.03148 Iteration 1 RMS(Cart)= 0.01201856 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00007028 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89446 0.00025 0.00029 0.00061 0.00090 2.89536 R2 2.86381 -0.00021 0.00021 -0.00075 -0.00054 2.86327 R3 2.67419 -0.00066 -0.00044 -0.00109 -0.00153 2.67266 R4 2.07723 0.00012 -0.00003 0.00024 0.00021 2.07744 R5 2.80561 -0.00015 0.00030 -0.00032 -0.00002 2.80558 R6 2.33661 0.00075 0.00076 0.00043 0.00119 2.33780 R7 2.65156 0.00017 0.00026 0.00052 0.00078 2.65234 R8 2.65209 -0.00027 -0.00036 -0.00034 -0.00070 2.65139 R9 2.63072 -0.00014 -0.00018 -0.00014 -0.00033 2.63039 R10 2.05317 -0.00004 -0.00013 -0.00013 -0.00026 2.05291 R11 2.64224 0.00001 -0.00017 0.00024 0.00007 2.64231 R12 2.05444 0.00004 0.00005 0.00006 0.00012 2.05456 R13 2.63977 -0.00018 -0.00035 -0.00021 -0.00056 2.63921 R14 2.05492 0.00001 0.00001 0.00001 0.00001 2.05493 R15 2.63580 -0.00015 -0.00037 -0.00003 -0.00040 2.63540 R16 2.05431 0.00006 0.00010 0.00010 0.00021 2.05452 R17 2.05036 0.00014 0.00015 0.00024 0.00039 2.05075 R18 2.64766 -0.00020 -0.00034 -0.00021 -0.00056 2.64710 R19 2.64232 0.00001 0.00009 0.00005 0.00015 2.64246 R20 2.63469 -0.00006 -0.00017 0.00007 -0.00010 2.63459 R21 2.05714 0.00003 0.00005 0.00007 0.00012 2.05725 R22 2.64216 -0.00010 -0.00024 -0.00005 -0.00029 2.64187 R23 2.05497 0.00003 0.00005 0.00006 0.00011 2.05508 R24 2.63840 -0.00004 -0.00015 0.00013 -0.00002 2.63838 R25 2.05461 0.00003 0.00005 0.00004 0.00009 2.05470 R26 2.63948 -0.00011 -0.00024 -0.00007 -0.00031 2.63918 R27 2.05506 0.00002 0.00005 0.00002 0.00006 2.05512 R28 2.05876 0.00003 0.00001 0.00009 0.00009 2.05885 R29 1.85481 0.00009 0.00058 -0.00028 0.00029 1.85511 A1 1.89534 0.00027 0.00029 0.00113 0.00142 1.89675 A2 1.90880 -0.00021 -0.00139 0.00029 -0.00111 1.90770 A3 1.90766 0.00009 0.00204 0.00012 0.00216 1.90982 A4 1.94281 0.00001 0.00128 0.00003 0.00131 1.94412 A5 1.91305 -0.00014 -0.00084 -0.00053 -0.00137 1.91168 A6 1.89597 -0.00003 -0.00134 -0.00103 -0.00237 1.89359 A7 2.11178 -0.00010 0.00059 0.00027 0.00086 2.11264 A8 2.05204 0.00026 -0.00011 -0.00019 -0.00030 2.05173 A9 2.11885 -0.00016 -0.00051 0.00001 -0.00050 2.11835 A10 2.05516 0.00007 -0.00039 0.00058 0.00019 2.05534 A11 2.13706 -0.00011 0.00052 -0.00055 -0.00003 2.13703 A12 2.09042 0.00004 -0.00011 0.00009 -0.00003 2.09039 A13 2.09635 -0.00011 -0.00004 -0.00036 -0.00040 2.09595 A14 2.07034 0.00006 -0.00001 0.00019 0.00018 2.07051 A15 2.11649 0.00005 0.00005 0.00018 0.00022 2.11671 A16 2.09599 0.00002 0.00000 0.00025 0.00025 2.09625 A17 2.09219 -0.00003 -0.00007 -0.00023 -0.00031 2.09188 A18 2.09497 0.00001 0.00007 -0.00001 0.00006 2.09503 A19 2.09293 0.00000 -0.00007 -0.00006 -0.00014 2.09280 A20 2.09549 0.00004 0.00018 0.00024 0.00042 2.09591 A21 2.09473 -0.00004 -0.00011 -0.00018 -0.00028 2.09445 A22 2.10005 0.00003 0.00019 -0.00005 0.00014 2.10019 A23 2.09413 0.00002 0.00002 0.00021 0.00023 2.09436 A24 2.08899 -0.00005 -0.00022 -0.00015 -0.00037 2.08862 A25 2.09052 0.00003 0.00003 0.00017 0.00020 2.09072 A26 2.10843 -0.00014 -0.00041 -0.00084 -0.00125 2.10718 A27 2.08365 0.00012 0.00042 0.00073 0.00115 2.08480 A28 2.08292 -0.00003 0.00032 -0.00015 0.00017 2.08310 A29 2.11450 0.00004 -0.00013 0.00018 0.00005 2.11455 A30 2.08432 -0.00001 -0.00018 0.00002 -0.00016 2.08416 A31 2.09824 0.00002 0.00001 0.00007 0.00009 2.09833 A32 2.08829 -0.00001 0.00026 -0.00010 0.00016 2.08844 A33 2.09664 -0.00001 -0.00026 0.00004 -0.00023 2.09641 A34 2.09678 0.00001 0.00014 -0.00004 0.00010 2.09687 A35 2.09154 -0.00001 -0.00012 0.00001 -0.00011 2.09143 A36 2.09486 0.00000 -0.00002 0.00003 0.00001 2.09488 A37 2.09191 -0.00001 -0.00005 -0.00004 -0.00009 2.09183 A38 2.09569 -0.00001 -0.00004 -0.00010 -0.00014 2.09555 A39 2.09558 0.00003 0.00009 0.00014 0.00023 2.09581 A40 2.09375 -0.00001 -0.00010 0.00003 -0.00007 2.09368 A41 2.09636 0.00002 0.00006 0.00008 0.00014 2.09650 A42 2.09301 -0.00001 0.00004 -0.00012 -0.00009 2.09293 A43 2.10116 0.00001 0.00017 -0.00004 0.00013 2.10129 A44 2.08758 0.00000 -0.00003 0.00003 0.00001 2.08759 A45 2.09439 -0.00001 -0.00013 0.00001 -0.00012 2.09427 A46 1.82281 -0.00027 0.00198 -0.00278 -0.00080 1.82201 D1 1.20690 0.00002 0.00255 0.00633 0.00887 1.21578 D2 -1.90068 -0.00003 0.00371 0.00328 0.00699 -1.89369 D3 -2.95305 0.00008 0.00344 0.00724 0.01068 -2.94236 D4 0.22256 0.00003 0.00461 0.00419 0.00880 0.23136 D5 -0.87943 -0.00002 0.00220 0.00623 0.00842 -0.87101 D6 2.29617 -0.00007 0.00336 0.00318 0.00654 2.30271 D7 0.91607 -0.00006 0.00213 0.00492 0.00704 0.92312 D8 -2.28356 -0.00004 0.00249 0.00589 0.00838 -2.27518 D9 -1.18623 0.00001 0.00286 0.00381 0.00668 -1.17955 D10 1.89733 0.00003 0.00323 0.00478 0.00801 1.90534 D11 2.99904 0.00013 0.00428 0.00543 0.00970 3.00874 D12 -0.20060 0.00015 0.00464 0.00640 0.01104 -0.18956 D13 -0.18954 -0.00014 -0.01144 -0.00397 -0.01540 -0.20494 D14 1.90482 0.00008 -0.01118 -0.00235 -0.01353 1.89128 D15 -2.27039 -0.00011 -0.01230 -0.00367 -0.01597 -2.28636 D16 -3.13096 -0.00010 -0.00104 -0.01245 -0.01349 3.13874 D17 0.04621 -0.00015 -0.00153 -0.01615 -0.01768 0.02852 D18 -0.02468 -0.00004 -0.00224 -0.00929 -0.01153 -0.03621 D19 -3.13071 -0.00009 -0.00274 -0.01299 -0.01572 3.13676 D20 -3.11890 -0.00003 -0.00085 -0.00180 -0.00265 -3.12155 D21 0.02761 -0.00004 -0.00068 -0.00252 -0.00320 0.02441 D22 -0.01189 0.00002 -0.00035 0.00178 0.00143 -0.01046 D23 3.13461 0.00001 -0.00019 0.00107 0.00088 3.13550 D24 3.11706 0.00004 0.00081 0.00257 0.00338 3.12045 D25 -0.06174 0.00009 0.00216 0.00464 0.00680 -0.05494 D26 0.01174 -0.00001 0.00031 -0.00121 -0.00090 0.01084 D27 3.11612 0.00004 0.00167 0.00086 0.00252 3.11864 D28 0.01092 -0.00003 0.00001 -0.00198 -0.00197 0.00895 D29 -3.13879 -0.00002 -0.00008 -0.00113 -0.00121 -3.14000 D30 -3.13572 -0.00002 -0.00016 -0.00125 -0.00141 -3.13713 D31 -0.00225 -0.00001 -0.00025 -0.00039 -0.00065 -0.00290 D32 -0.00978 0.00003 0.00037 0.00161 0.00198 -0.00781 D33 3.13986 0.00002 0.00028 0.00112 0.00140 3.14126 D34 3.13994 0.00002 0.00046 0.00075 0.00122 3.14116 D35 0.00640 0.00001 0.00038 0.00026 0.00064 0.00704 D36 0.00969 -0.00003 -0.00041 -0.00105 -0.00146 0.00823 D37 -3.13824 0.00001 -0.00047 0.00069 0.00022 -3.13801 D38 -3.13995 -0.00001 -0.00032 -0.00056 -0.00088 -3.14083 D39 -0.00469 0.00002 -0.00039 0.00119 0.00080 -0.00389 D40 -0.01069 0.00001 0.00006 0.00086 0.00092 -0.00977 D41 -3.11560 -0.00003 -0.00125 -0.00115 -0.00241 -3.11800 D42 3.13722 -0.00002 0.00013 -0.00089 -0.00076 3.13647 D43 0.03231 -0.00006 -0.00119 -0.00289 -0.00408 0.02823 D44 3.10521 0.00003 0.00070 0.00109 0.00178 3.10700 D45 -0.02969 -0.00001 -0.00080 -0.00079 -0.00159 -0.03128 D46 0.02064 0.00001 0.00034 0.00013 0.00046 0.02111 D47 -3.11426 -0.00003 -0.00116 -0.00175 -0.00291 -3.11717 D48 -3.10554 -0.00003 -0.00108 -0.00089 -0.00196 -3.10750 D49 0.02548 -0.00002 -0.00022 -0.00075 -0.00098 0.02450 D50 -0.02203 -0.00001 -0.00069 0.00008 -0.00062 -0.02265 D51 3.10899 0.00000 0.00016 0.00021 0.00037 3.10936 D52 -0.00728 -0.00002 -0.00025 -0.00094 -0.00119 -0.00847 D53 3.13615 0.00000 -0.00013 0.00032 0.00019 3.13635 D54 3.12759 0.00002 0.00126 0.00094 0.00220 3.12979 D55 -0.01216 0.00005 0.00138 0.00221 0.00358 -0.00857 D56 -0.00489 0.00003 0.00051 0.00155 0.00206 -0.00283 D57 3.13966 0.00003 0.00135 0.00080 0.00215 -3.14138 D58 3.13486 0.00001 0.00039 0.00028 0.00067 3.13553 D59 -0.00378 0.00001 0.00123 -0.00047 0.00076 -0.00302 D60 0.00354 -0.00003 -0.00086 -0.00134 -0.00220 0.00133 D61 -3.12636 0.00000 -0.00008 -0.00013 -0.00021 -3.12657 D62 -3.14101 -0.00003 -0.00170 -0.00060 -0.00230 3.13988 D63 0.01228 0.00000 -0.00092 0.00062 -0.00030 0.01198 D64 0.01002 0.00002 0.00096 0.00053 0.00149 0.01151 D65 -3.12096 0.00001 0.00010 0.00040 0.00050 -3.12046 D66 3.13994 -0.00001 0.00018 -0.00068 -0.00050 3.13944 D67 0.00896 -0.00002 -0.00067 -0.00082 -0.00149 0.00747 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.055141 0.001800 NO RMS Displacement 0.012004 0.001200 NO Predicted change in Energy=-9.469838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152703 0.043103 0.016258 2 6 0 0.034581 -0.083962 1.538564 3 6 0 1.236327 -0.018607 2.407888 4 6 0 1.048248 -0.139447 3.793528 5 6 0 2.138590 -0.061119 4.655228 6 6 0 3.422951 0.148863 4.143934 7 6 0 3.612447 0.270766 2.765620 8 6 0 2.525145 0.193939 1.895701 9 1 0 2.691435 0.268477 0.825902 10 1 0 4.610914 0.430730 2.366258 11 1 0 4.274495 0.210311 4.817422 12 1 0 1.988743 -0.156718 5.727827 13 1 0 0.041758 -0.297967 4.170376 14 8 0 -1.092295 -0.277401 2.010981 15 6 0 0.829656 -1.200413 -0.523335 16 6 0 0.319271 -2.460823 -0.187067 17 6 0 0.902621 -3.615619 -0.706530 18 6 0 1.994524 -3.521146 -1.574444 19 6 0 2.498459 -2.266713 -1.923361 20 6 0 1.912223 -1.110472 -1.403840 21 1 0 2.292429 -0.130741 -1.691201 22 1 0 3.338796 -2.187636 -2.609137 23 1 0 2.448397 -4.422563 -1.979004 24 1 0 0.504237 -4.591052 -0.437312 25 1 0 -0.537877 -2.534456 0.480044 26 8 0 -1.136582 0.211236 -0.540297 27 1 0 -1.749861 0.005277 0.198057 28 1 0 0.757296 0.927341 -0.230987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532159 0.000000 3 C 2.626393 1.484651 0.000000 4 C 3.886269 2.472946 1.403558 0.000000 5 C 5.047242 3.760449 2.422070 1.391944 0.000000 6 C 5.267202 4.280563 2.797004 2.417669 1.398248 7 C 4.425002 3.799030 2.420259 2.792846 2.419302 8 C 3.030435 2.531341 1.403055 2.427780 2.798119 9 H 2.674224 2.773261 2.168510 3.416617 3.883042 10 H 5.054542 4.678975 3.404625 3.880050 3.404950 11 H 6.329953 5.367903 3.884421 3.402846 2.159183 12 H 6.002748 4.623199 3.406934 2.150894 1.087227 13 H 4.169572 2.640508 2.147418 1.086354 2.165152 14 O 2.373113 1.237112 2.376340 2.788983 4.180603 15 C 1.515176 2.475890 3.186552 4.450700 5.461576 16 C 2.517684 2.950986 3.679565 4.665332 5.702308 17 C 3.804084 4.273937 4.769639 5.688189 6.550614 18 C 4.315844 5.034523 5.357388 6.414549 7.127507 19 C 3.820987 4.777030 5.040503 6.269863 6.947804 20 C 2.538370 3.638268 4.022222 5.357422 6.153429 21 H 2.743003 3.940996 4.234437 5.624083 6.348675 22 H 4.692556 5.704972 5.856245 7.101817 7.663783 23 H 5.403098 6.084673 6.333148 7.323089 7.945515 24 H 4.669550 4.943533 5.434922 6.165447 7.008949 25 H 2.708470 2.730035 3.632338 4.385320 5.541934 26 O 1.414312 2.404251 3.791479 4.866055 6.147716 27 H 1.911605 2.233641 3.715002 4.558263 5.915305 28 H 1.099335 2.162489 2.843932 4.173656 5.173019 6 7 8 9 10 6 C 0.000000 7 C 1.396610 0.000000 8 C 2.421290 1.394592 0.000000 9 H 3.399818 2.147271 1.085209 0.000000 10 H 2.156580 1.087204 2.151261 2.466459 0.000000 11 H 1.087423 2.156816 3.405430 4.294380 2.483942 12 H 2.158483 3.404971 3.885342 4.970256 4.303606 13 H 3.410693 3.878997 3.403429 4.304318 4.966188 14 O 5.011850 4.796308 3.649839 4.002376 5.757974 15 C 5.507189 4.552528 3.266594 2.728424 5.030733 16 C 5.933032 5.198552 4.031323 3.755309 5.770506 17 C 6.637047 5.873923 4.890493 4.542511 6.290182 18 C 6.943286 5.986019 5.111294 4.539668 6.163760 19 C 6.595587 5.446678 4.543210 3.744713 5.489944 20 C 5.886087 4.709880 3.600573 2.735035 4.885885 21 H 5.950216 4.665502 3.609078 2.579610 4.706761 22 H 7.146348 5.916641 5.160184 4.272126 5.764432 23 H 7.703121 6.774497 6.027547 5.471054 6.863835 24 H 7.209265 6.599774 5.694134 5.476730 7.067042 25 H 6.025982 5.506207 4.339393 4.290048 6.233793 26 O 6.537221 5.786701 4.398025 4.064909 6.444373 27 H 6.507577 5.951236 4.603614 4.493170 6.733614 28 H 5.181861 4.190780 2.861113 2.300437 4.673615 11 12 13 14 15 11 H 0.000000 12 H 2.487612 0.000000 13 H 4.311970 2.497270 0.000000 14 O 6.075888 4.829317 2.439156 0.000000 15 C 6.510050 6.442811 4.844183 3.311889 0.000000 16 C 6.915466 6.563689 4.872603 3.404595 1.400787 17 C 7.518067 7.385432 5.960881 4.744287 2.423243 18 C 7.744546 8.040061 6.870599 5.736341 2.801348 19 C 7.397845 7.953148 6.858933 5.685941 2.425277 20 C 6.784460 7.195566 5.935544 4.624082 1.398330 21 H 6.812275 7.425287 6.281049 5.018369 2.155879 22 H 7.859992 8.686325 7.771943 6.680498 3.408953 23 H 8.425531 8.820656 7.785825 6.755654 3.888644 24 H 8.054823 7.737960 6.314685 5.210628 3.407305 25 H 7.036016 6.291000 4.353895 2.783064 2.157913 26 O 7.614782 7.013731 4.882439 2.598028 2.420565 27 H 7.594303 6.676957 4.368200 1.949101 2.937347 28 H 6.194454 6.180543 4.624432 3.146238 2.148962 16 17 18 19 20 16 C 0.000000 17 C 1.394164 0.000000 18 C 2.419829 1.398017 0.000000 19 C 2.793072 2.418041 1.396171 0.000000 20 C 2.416915 2.789498 2.418104 1.396592 0.000000 21 H 3.403682 3.878856 3.405470 2.158407 1.089498 22 H 3.880539 3.404996 2.157754 1.087524 2.155954 23 H 3.404797 2.158651 1.087301 2.157149 3.404152 24 H 2.152838 1.087500 2.158408 3.404088 3.876988 25 H 1.088652 2.156828 3.406983 3.881672 3.402901 26 O 3.063361 4.339448 4.980358 4.611575 3.433340 27 H 3.242111 4.578737 5.440390 5.264084 4.149919 28 H 3.416643 4.570093 4.808809 4.012201 2.619565 21 22 23 24 25 21 H 0.000000 22 H 2.483608 0.000000 23 H 4.304288 2.486921 0.000000 24 H 4.966311 4.304411 2.486958 0.000000 25 H 4.301486 4.969096 4.304614 2.481356 0.000000 26 O 3.633131 5.483037 6.032748 5.075910 2.989711 27 H 4.464069 6.211573 6.478483 5.158575 2.828191 28 H 2.368205 4.692848 5.876807 5.528044 3.763917 26 27 28 26 O 0.000000 27 H 0.981681 0.000000 28 H 2.048231 2.705571 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.685938 1.280367 -0.926300 2 6 0 0.582073 1.407771 -0.075754 3 6 0 1.598648 0.326059 -0.050000 4 6 0 2.735800 0.516466 0.750378 5 6 0 3.730794 -0.456046 0.791839 6 6 0 3.605561 -1.620586 0.028125 7 6 0 2.475597 -1.811712 -0.770106 8 6 0 1.474551 -0.841893 -0.817496 9 1 0 0.592373 -1.014918 -1.425365 10 1 0 2.375165 -2.718165 -1.361941 11 1 0 4.383208 -2.379997 0.060513 12 1 0 4.609373 -0.305300 1.414283 13 1 0 2.815498 1.430126 1.332648 14 8 0 0.709014 2.427420 0.613193 15 6 0 -1.574914 0.216168 -0.315594 16 6 0 -1.915528 0.301280 1.040481 17 6 0 -2.765617 -0.644870 1.611306 18 6 0 -3.290996 -1.678481 0.830231 19 6 0 -2.965316 -1.759916 -0.524979 20 6 0 -2.115082 -0.810566 -1.096211 21 1 0 -1.876295 -0.862087 -2.157970 22 1 0 -3.382645 -2.553988 -1.139791 23 1 0 -3.954018 -2.415598 1.276643 24 1 0 -3.021912 -0.575455 2.665892 25 1 0 -1.515422 1.112309 1.646543 26 8 0 -1.341574 2.532439 -0.978600 27 1 0 -0.890891 3.072679 -0.293967 28 1 0 -0.411745 0.987274 -1.949752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8213695 0.3875196 0.3165978 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.0373287967 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002344 0.000673 0.000294 Ang= 0.28 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) = -686.862661240 A.U. after 11 cycles NFock= 11 Conv=0.76D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154345816 words. Actual scratch disk usage= 1138398552 words. GetIJB would need an additional 55139038 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058530591D+00 E2= -0.2898580007D+00 alpha-beta T2 = 0.5401599872D+00 E2= -0.1551757886D+01 beta-beta T2 = 0.1058530591D+00 E2= -0.2898580007D+00 ANorm= 0.1323580789D+01 E2 = -0.2131473888D+01 EUMP2 = -0.68899413512713D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.77D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=4.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-09 Max=2.51D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-09 Max=8.85D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.98D-10 Max=1.92D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.88D-10 Max=5.71D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.86D-11 Max=2.69D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.38D-11 Max=9.22D-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 0.000112865 0.000129252 0.000012945 2 6 0.000000726 -0.000034408 0.000129448 3 6 -0.000194728 0.000052689 0.000055096 4 6 0.000011604 0.000002515 -0.000077084 5 6 -0.000040654 0.000045368 -0.000007098 6 6 0.000013419 -0.000071057 0.000006892 7 6 0.000083333 0.000083534 -0.000020660 8 6 -0.000051706 -0.000074935 -0.000127292 9 1 0.000008629 -0.000002573 0.000039375 10 1 -0.000008327 -0.000032350 0.000004425 11 1 -0.000011664 0.000018215 0.000012457 12 1 0.000006753 0.000002912 -0.000000937 13 1 -0.000037816 -0.000011530 0.000014778 14 8 0.000186868 -0.000042287 -0.000033613 15 6 0.000022063 0.000022774 -0.000035730 16 6 -0.000028958 -0.000020535 0.000033609 17 6 0.000003967 -0.000033573 0.000022188 18 6 -0.000019734 -0.000009957 -0.000050408 19 6 0.000007406 -0.000009963 -0.000006461 20 6 0.000011605 -0.000025411 0.000018959 21 1 -0.000011069 0.000006322 -0.000021070 22 1 -0.000005961 -0.000002220 -0.000008134 23 1 0.000025837 0.000005815 0.000028283 24 1 -0.000008764 0.000004517 -0.000018621 25 1 0.000004152 0.000025444 -0.000002690 26 8 -0.000119098 -0.000032453 0.000024370 27 1 0.000020189 -0.000002741 -0.000041506 28 1 0.000019063 0.000006637 0.000048477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194728 RMS 0.000051529 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 0.000237038 RMS 0.000036723 Search for a local minimum. Step number 9 out of a maximum of 152 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 2 3 4 5 6 7 8 9 DE= -1.10D-05 DEPred=-9.47D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.0071D+00 1.5443D-01 Trust test= 1.16D+00 RLast= 5.15D-02 DXMaxT set to 5.99D-01 ITU= 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00228 0.00556 0.00729 0.01447 0.01565 Eigenvalues --- 0.01766 0.01974 0.02029 0.02051 0.02064 Eigenvalues --- 0.02073 0.02079 0.02084 0.02086 0.02088 Eigenvalues --- 0.02094 0.02097 0.02100 0.02104 0.02107 Eigenvalues --- 0.02129 0.02168 0.03526 0.06765 0.07102 Eigenvalues --- 0.08060 0.15669 0.15868 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16034 0.16437 0.20061 0.21206 0.21976 Eigenvalues --- 0.21996 0.22001 0.22152 0.23472 0.23536 Eigenvalues --- 0.24959 0.25208 0.28048 0.29677 0.31470 Eigenvalues --- 0.32508 0.33523 0.35077 0.35124 0.35249 Eigenvalues --- 0.35273 0.35279 0.35280 0.35282 0.35299 Eigenvalues --- 0.35497 0.35815 0.40058 0.41377 0.41464 Eigenvalues --- 0.41750 0.43726 0.44923 0.45054 0.45395 Eigenvalues --- 0.45520 0.45620 0.45705 0.46084 0.46110 Eigenvalues --- 0.48474 0.54524 0.92516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.19293899D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14893 -0.11046 -0.03169 -0.00937 0.00259 Iteration 1 RMS(Cart)= 0.00689415 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 0.00000 0.00019 -0.00004 0.00015 2.89552 R2 2.86327 0.00004 -0.00009 0.00021 0.00013 2.86339 R3 2.67266 0.00009 -0.00026 0.00031 0.00005 2.67272 R4 2.07744 0.00000 0.00005 -0.00005 0.00001 2.07745 R5 2.80558 -0.00024 0.00003 -0.00072 -0.00070 2.80489 R6 2.33780 -0.00018 0.00025 -0.00013 0.00012 2.33792 R7 2.65234 -0.00008 0.00015 -0.00016 -0.00001 2.65233 R8 2.65139 0.00002 -0.00014 0.00004 -0.00011 2.65128 R9 2.63039 -0.00002 -0.00007 -0.00006 -0.00013 2.63027 R10 2.05291 0.00004 -0.00005 0.00010 0.00005 2.05296 R11 2.64231 0.00003 -0.00001 0.00007 0.00006 2.64237 R12 2.05456 0.00000 0.00002 -0.00001 0.00002 2.05458 R13 2.63921 0.00004 -0.00012 0.00008 -0.00004 2.63917 R14 2.05493 0.00000 0.00000 -0.00001 0.00000 2.05493 R15 2.63540 0.00005 -0.00010 0.00010 0.00001 2.63540 R16 2.05452 -0.00001 0.00004 -0.00004 0.00000 2.05452 R17 2.05075 -0.00004 0.00008 -0.00010 -0.00002 2.05073 R18 2.64710 0.00003 -0.00012 0.00006 -0.00006 2.64704 R19 2.64246 0.00001 0.00003 0.00005 0.00008 2.64254 R20 2.63459 0.00003 -0.00003 0.00007 0.00003 2.63462 R21 2.05725 -0.00001 0.00002 -0.00002 0.00000 2.05725 R22 2.64187 0.00002 -0.00007 0.00003 -0.00004 2.64183 R23 2.05508 -0.00001 0.00002 -0.00002 0.00000 2.05508 R24 2.63838 0.00001 -0.00002 0.00001 -0.00001 2.63838 R25 2.05470 0.00000 0.00002 -0.00002 0.00000 2.05470 R26 2.63918 0.00002 -0.00007 0.00004 -0.00003 2.63915 R27 2.05512 0.00000 0.00002 0.00000 0.00001 2.05514 R28 2.05885 0.00001 0.00002 0.00001 0.00003 2.05888 R29 1.85511 -0.00004 0.00011 -0.00005 0.00006 1.85517 A1 1.89675 0.00001 0.00034 -0.00044 -0.00010 1.89666 A2 1.90770 -0.00002 -0.00028 -0.00042 -0.00069 1.90701 A3 1.90982 -0.00002 0.00043 0.00020 0.00063 1.91045 A4 1.94412 -0.00005 0.00023 -0.00010 0.00013 1.94425 A5 1.91168 0.00004 -0.00030 0.00047 0.00017 1.91185 A6 1.89359 0.00004 -0.00042 0.00030 -0.00013 1.89347 A7 2.11264 0.00002 0.00017 0.00024 0.00041 2.11306 A8 2.05173 0.00004 -0.00004 0.00002 -0.00002 2.05171 A9 2.11835 -0.00006 -0.00012 -0.00024 -0.00037 2.11798 A10 2.05534 -0.00001 0.00000 -0.00008 -0.00008 2.05526 A11 2.13703 -0.00005 0.00003 -0.00015 -0.00012 2.13691 A12 2.09039 0.00006 -0.00002 0.00025 0.00024 2.09062 A13 2.09595 -0.00002 -0.00007 -0.00016 -0.00022 2.09573 A14 2.07051 0.00001 0.00003 0.00006 0.00009 2.07061 A15 2.11671 0.00001 0.00003 0.00010 0.00013 2.11684 A16 2.09625 0.00001 0.00004 0.00005 0.00009 2.09634 A17 2.09188 0.00000 -0.00005 0.00001 -0.00005 2.09184 A18 2.09503 -0.00001 0.00001 -0.00006 -0.00004 2.09499 A19 2.09280 0.00001 -0.00003 0.00008 0.00005 2.09285 A20 2.09591 -0.00002 0.00008 -0.00012 -0.00004 2.09587 A21 2.09445 0.00001 -0.00005 0.00005 -0.00001 2.09444 A22 2.10019 -0.00004 0.00004 -0.00013 -0.00009 2.10010 A23 2.09436 0.00002 0.00004 0.00007 0.00011 2.09447 A24 2.08862 0.00002 -0.00008 0.00006 -0.00001 2.08861 A25 2.09072 -0.00002 0.00004 -0.00009 -0.00005 2.09066 A26 2.10718 0.00003 -0.00023 0.00006 -0.00018 2.10700 A27 2.08480 0.00000 0.00022 0.00004 0.00025 2.08505 A28 2.08310 -0.00009 0.00004 -0.00030 -0.00026 2.08284 A29 2.11455 0.00010 0.00001 0.00034 0.00035 2.11490 A30 2.08416 -0.00001 -0.00004 -0.00007 -0.00010 2.08406 A31 2.09833 0.00001 0.00001 0.00005 0.00007 2.09840 A32 2.08844 -0.00003 0.00004 -0.00015 -0.00011 2.08833 A33 2.09641 0.00002 -0.00005 0.00010 0.00005 2.09646 A34 2.09687 -0.00001 0.00003 -0.00003 0.00000 2.09687 A35 2.09143 0.00001 -0.00003 0.00002 -0.00001 2.09142 A36 2.09488 0.00000 0.00000 0.00001 0.00001 2.09488 A37 2.09183 0.00000 -0.00002 -0.00001 -0.00003 2.09180 A38 2.09555 0.00001 -0.00003 0.00004 0.00001 2.09556 A39 2.09581 -0.00001 0.00004 -0.00003 0.00001 2.09582 A40 2.09368 0.00001 -0.00002 0.00003 0.00001 2.09369 A41 2.09650 -0.00001 0.00003 -0.00003 0.00000 2.09649 A42 2.09293 0.00000 -0.00001 0.00000 -0.00001 2.09292 A43 2.10129 0.00000 0.00003 0.00002 0.00005 2.10134 A44 2.08759 0.00000 0.00000 0.00001 0.00001 2.08760 A45 2.09427 0.00000 -0.00003 -0.00004 -0.00006 2.09420 A46 1.82201 0.00002 0.00015 0.00041 0.00055 1.82256 D1 1.21578 0.00005 0.00169 0.00438 0.00608 1.22185 D2 -1.89369 0.00005 0.00152 0.00368 0.00520 -1.88848 D3 -2.94236 -0.00001 0.00202 0.00373 0.00575 -2.93661 D4 0.23136 -0.00002 0.00185 0.00302 0.00488 0.23623 D5 -0.87101 0.00001 0.00160 0.00396 0.00556 -0.86545 D6 2.30271 0.00000 0.00143 0.00325 0.00468 2.30740 D7 0.92312 -0.00003 0.00127 -0.00143 -0.00016 0.92295 D8 -2.27518 -0.00003 0.00149 -0.00192 -0.00043 -2.27561 D9 -1.17955 0.00002 0.00124 -0.00056 0.00068 -1.17887 D10 1.90534 0.00001 0.00146 -0.00105 0.00041 1.90574 D11 3.00874 -0.00002 0.00182 -0.00117 0.00064 3.00938 D12 -0.18956 -0.00003 0.00204 -0.00166 0.00037 -0.18918 D13 -0.20494 0.00000 -0.00281 -0.00342 -0.00623 -0.21117 D14 1.89128 -0.00003 -0.00242 -0.00431 -0.00672 1.88456 D15 -2.28636 0.00001 -0.00292 -0.00360 -0.00651 -2.29287 D16 3.13874 -0.00006 -0.00216 -0.00811 -0.01026 3.12848 D17 0.02852 -0.00007 -0.00283 -0.00884 -0.01167 0.01685 D18 -0.03621 -0.00005 -0.00198 -0.00737 -0.00935 -0.04556 D19 3.13676 -0.00006 -0.00265 -0.00811 -0.01076 3.12600 D20 -3.12155 0.00001 -0.00047 0.00022 -0.00025 -3.12180 D21 0.02441 0.00000 -0.00055 -0.00034 -0.00089 0.02352 D22 -0.01046 0.00002 0.00019 0.00093 0.00111 -0.00935 D23 3.13550 0.00000 0.00011 0.00037 0.00048 3.13597 D24 3.12045 0.00000 0.00057 0.00022 0.00080 3.12124 D25 -0.05494 0.00000 0.00125 0.00035 0.00160 -0.05334 D26 0.01084 -0.00001 -0.00012 -0.00052 -0.00064 0.01020 D27 3.11864 -0.00001 0.00056 -0.00039 0.00017 3.11881 D28 0.00895 -0.00002 -0.00031 -0.00107 -0.00138 0.00757 D29 -3.14000 -0.00001 -0.00019 -0.00053 -0.00072 -3.14072 D30 -3.13713 -0.00001 -0.00023 -0.00050 -0.00073 -3.13785 D31 -0.00290 0.00000 -0.00011 0.00005 -0.00006 -0.00296 D32 -0.00781 0.00002 0.00036 0.00081 0.00117 -0.00664 D33 3.14126 0.00000 0.00024 0.00011 0.00035 -3.14157 D34 3.14116 0.00001 0.00024 0.00026 0.00050 -3.14152 D35 0.00704 -0.00001 0.00013 -0.00044 -0.00031 0.00673 D36 0.00823 -0.00001 -0.00029 -0.00040 -0.00069 0.00754 D37 -3.13801 0.00001 -0.00001 0.00041 0.00040 -3.13761 D38 -3.14083 0.00001 -0.00017 0.00029 0.00012 -3.14071 D39 -0.00389 0.00002 0.00011 0.00111 0.00121 -0.00268 D40 -0.00977 0.00001 0.00017 0.00026 0.00043 -0.00934 D41 -3.11800 0.00001 -0.00049 0.00013 -0.00036 -3.11836 D42 3.13647 -0.00001 -0.00011 -0.00055 -0.00066 3.13581 D43 0.02823 -0.00001 -0.00077 -0.00068 -0.00145 0.02678 D44 3.10700 0.00000 0.00035 -0.00036 -0.00001 3.10699 D45 -0.03128 0.00000 -0.00030 -0.00047 -0.00077 -0.03205 D46 0.02111 0.00000 0.00013 0.00011 0.00024 0.02135 D47 -3.11717 0.00000 -0.00052 0.00000 -0.00052 -3.11769 D48 -3.10750 0.00001 -0.00040 0.00042 0.00002 -3.10748 D49 0.02450 0.00000 -0.00017 -0.00016 -0.00033 0.02418 D50 -0.02265 0.00000 -0.00018 -0.00007 -0.00025 -0.02290 D51 3.10936 -0.00001 0.00005 -0.00066 -0.00060 3.10876 D52 -0.00847 0.00000 -0.00023 -0.00006 -0.00029 -0.00876 D53 3.13635 0.00000 0.00002 0.00023 0.00025 3.13660 D54 3.12979 0.00000 0.00042 0.00006 0.00047 3.13027 D55 -0.00857 0.00000 0.00067 0.00034 0.00101 -0.00756 D56 -0.00283 0.00000 0.00038 -0.00004 0.00034 -0.00250 D57 -3.14138 -0.00001 0.00047 -0.00060 -0.00014 -3.14151 D58 3.13553 -0.00001 0.00013 -0.00033 -0.00020 3.13533 D59 -0.00302 -0.00002 0.00022 -0.00089 -0.00067 -0.00369 D60 0.00133 0.00000 -0.00042 0.00008 -0.00034 0.00099 D61 -3.12657 0.00001 -0.00002 0.00020 0.00018 -3.12639 D62 3.13988 0.00002 -0.00051 0.00064 0.00013 3.14001 D63 0.01198 0.00002 -0.00011 0.00076 0.00065 0.01262 D64 0.01151 0.00000 0.00033 -0.00002 0.00030 0.01182 D65 -3.12046 0.00001 0.00009 0.00056 0.00066 -3.11980 D66 3.13944 0.00000 -0.00007 -0.00014 -0.00021 3.13923 D67 0.00747 0.00001 -0.00031 0.00044 0.00014 0.00761 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.034656 0.001800 NO RMS Displacement 0.006897 0.001200 NO Predicted change in Energy=-1.885003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154381 0.041469 0.018683 2 6 0 0.036677 -0.089674 1.540757 3 6 0 1.237264 -0.020015 2.410717 4 6 0 1.047536 -0.132416 3.796835 5 6 0 2.137141 -0.050007 4.658981 6 6 0 3.422455 0.154007 4.147578 7 6 0 3.613508 0.267243 2.768760 8 6 0 2.526865 0.186850 1.898334 9 1 0 2.693927 0.254927 0.828237 10 1 0 4.612712 0.422179 2.369255 11 1 0 4.273417 0.218301 4.821533 12 1 0 1.986116 -0.138379 5.732044 13 1 0 0.040406 -0.287094 4.173646 14 8 0 -1.089442 -0.289217 2.012607 15 6 0 0.830275 -1.201174 -0.524425 16 6 0 0.318919 -2.461906 -0.190988 17 6 0 0.900942 -3.616033 -0.713464 18 6 0 1.992315 -3.520521 -1.581902 19 6 0 2.497299 -2.265730 -1.927992 20 6 0 1.912377 -1.110200 -1.405458 21 1 0 2.293059 -0.130142 -1.691131 22 1 0 3.337133 -2.185778 -2.614294 23 1 0 2.445239 -4.421403 -1.988717 24 1 0 0.501596 -4.591712 -0.446568 25 1 0 -0.537560 -2.536292 0.476899 26 8 0 -1.135426 0.211594 -0.536127 27 1 0 -1.748521 -0.001792 0.200309 28 1 0 0.759020 0.926105 -0.227038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532241 0.000000 3 C 2.626450 1.484282 0.000000 4 C 3.886180 2.472560 1.403551 0.000000 5 C 5.046986 3.759900 2.421853 1.391878 0.000000 6 C 5.266948 4.279999 2.796789 2.417705 1.398280 7 C 4.424868 3.798566 2.420175 2.793005 2.419348 8 C 3.030331 2.530883 1.402997 2.427890 2.798063 9 H 2.673992 2.772619 2.168341 3.416609 3.882988 10 H 5.054389 4.678515 3.404542 3.880211 3.405034 11 H 6.329699 5.367338 3.884206 3.402839 2.159187 12 H 6.002507 4.622724 3.406758 2.150814 1.087236 13 H 4.169492 2.640283 2.147492 1.086381 2.165192 14 O 2.373223 1.237176 2.375821 2.788321 4.179875 15 C 1.515243 2.475925 3.189958 4.456763 5.468160 16 C 2.517523 2.950607 3.684435 4.675483 5.713614 17 C 3.804039 4.273601 4.775454 5.700866 6.565660 18 C 4.315975 5.034503 5.363268 6.426716 7.142412 19 C 3.821253 4.777248 5.045326 6.279051 6.958976 20 C 2.538714 3.638668 4.025850 5.363568 6.160515 21 H 2.743512 3.941827 4.236978 5.627531 6.352531 22 H 4.692878 5.705358 5.860948 7.110635 7.674766 23 H 5.403232 6.084590 6.339278 7.336321 7.962155 24 H 4.669410 4.943071 5.441112 6.179793 7.026288 25 H 2.708061 2.729006 3.636110 4.394670 5.552066 26 O 1.414340 2.403753 3.790407 4.863972 6.145508 27 H 1.912041 2.234156 3.714990 4.557411 5.914427 28 H 1.099339 2.163027 2.842817 4.170763 5.169641 6 7 8 9 10 6 C 0.000000 7 C 1.396590 0.000000 8 C 2.421209 1.394595 0.000000 9 H 3.399847 2.147419 1.085197 0.000000 10 H 2.156631 1.087206 2.151256 2.466667 0.000000 11 H 1.087421 2.156793 3.405367 4.294478 2.484020 12 H 2.158493 3.404994 3.885294 4.970212 4.303670 13 H 3.410793 3.879182 3.403549 4.304268 4.966375 14 O 5.011164 4.795744 3.649298 4.001589 5.757417 15 C 5.512125 4.554964 3.267230 2.724541 5.031450 16 C 5.941220 5.202180 4.031898 3.749756 5.771434 17 C 6.648380 5.879093 4.891527 4.536074 6.291864 18 C 6.955170 5.991968 5.112963 4.533766 6.166280 19 C 6.604815 5.451729 4.544975 3.740210 5.492373 20 C 5.891923 4.713309 3.602079 2.731993 4.887582 21 H 5.953721 4.668203 3.611012 2.579959 4.708777 22 H 7.155752 5.922074 5.162336 4.268697 5.767522 23 H 7.716440 6.780991 6.029248 5.464901 6.866597 24 H 7.222149 6.605435 5.695168 5.470042 7.068892 25 H 6.032687 5.508520 4.338972 4.284489 6.233688 26 O 6.535647 5.785995 4.397680 4.065379 6.444120 27 H 6.507242 5.951527 4.604107 4.493946 6.734194 28 H 5.179506 4.190107 2.861639 2.303899 4.673930 11 12 13 14 15 11 H 0.000000 12 H 2.487568 0.000000 13 H 4.312026 2.497300 0.000000 14 O 6.075187 4.828666 2.438575 0.000000 15 C 6.515321 6.450496 4.850908 3.309609 0.000000 16 C 6.924373 6.577282 4.884404 3.399984 1.400754 17 C 7.530731 7.403800 5.975467 4.739283 2.423277 18 C 7.757976 8.058084 6.884136 5.732281 2.801422 19 C 7.408177 7.966371 6.868865 5.683277 2.425334 20 C 6.790791 7.203735 5.942068 4.622565 1.398370 21 H 6.816012 7.429522 6.284480 5.018396 2.155933 22 H 7.870690 8.699336 7.781358 6.678303 3.409008 23 H 8.440889 8.841111 7.800670 6.751261 3.888719 24 H 8.069433 7.759589 6.331572 5.204845 3.407322 25 H 7.043375 6.303608 4.365647 2.777106 2.157814 26 O 7.613156 7.011167 4.879880 2.597878 2.420750 27 H 7.593938 6.675797 4.366814 1.949724 2.934953 28 H 6.191933 6.176531 4.621068 3.147988 2.149146 16 17 18 19 20 16 C 0.000000 17 C 1.394181 0.000000 18 C 2.419826 1.397999 0.000000 19 C 2.793028 2.418005 1.396169 0.000000 20 C 2.416849 2.789454 2.418092 1.396576 0.000000 21 H 3.403643 3.878821 3.405444 2.158368 1.089514 22 H 3.880499 3.404968 2.157755 1.087531 2.155941 23 H 3.404804 2.158644 1.087303 2.157156 3.404145 24 H 2.152851 1.087502 2.158396 3.404062 3.876945 25 H 1.088652 2.156871 3.406998 3.881632 3.402822 26 O 3.062980 4.339236 4.980471 4.612061 3.433945 27 H 3.237219 4.573552 5.436137 5.261375 4.148402 28 H 3.416666 4.570313 4.809278 4.012813 2.620199 21 22 23 24 25 21 H 0.000000 22 H 2.483538 0.000000 23 H 4.304258 2.486934 0.000000 24 H 4.966275 4.304396 2.486961 0.000000 25 H 4.301432 4.969062 4.304648 2.481409 0.000000 26 O 3.633914 5.483608 6.032897 5.075393 2.989070 27 H 4.464123 6.209321 6.473981 5.152558 2.822520 28 H 2.369072 4.693557 5.877303 5.528179 3.763620 26 27 28 26 O 0.000000 27 H 0.981712 0.000000 28 H 2.048167 2.707653 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.683457 1.276417 -0.928591 2 6 0 0.582639 1.403903 -0.075064 3 6 0 1.600834 0.324229 -0.049050 4 6 0 2.741766 0.520659 0.744452 5 6 0 3.738248 -0.450236 0.785837 6 6 0 3.609969 -1.619767 0.030238 7 6 0 2.476088 -1.816900 -0.760910 8 6 0 1.473706 -0.848475 -0.808657 9 1 0 0.588590 -1.025623 -1.411021 10 1 0 2.373069 -2.727350 -1.346133 11 1 0 4.388736 -2.378014 0.062911 12 1 0 4.620155 -0.294685 1.402381 13 1 0 2.823402 1.437817 1.320975 14 8 0 0.707059 2.422787 0.615587 15 6 0 -1.575998 0.215639 -0.316970 16 6 0 -1.919534 0.305607 1.038021 17 6 0 -2.772813 -0.637055 1.609898 18 6 0 -3.298776 -1.671845 0.830813 19 6 0 -2.970147 -1.758187 -0.523379 20 6 0 -2.116741 -0.812329 -1.095634 21 1 0 -1.876144 -0.867363 -2.156825 22 1 0 -3.388017 -2.553090 -1.136762 23 1 0 -3.964181 -2.406311 1.278053 24 1 0 -3.031519 -0.563678 2.663629 25 1 0 -1.518572 1.117341 1.642571 26 8 0 -1.336103 2.529889 -0.985347 27 1 0 -0.890070 3.069242 -0.296935 28 1 0 -0.407783 0.980328 -1.950786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8233349 0.3867006 0.3161202 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.9264069572 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001157 0.000167 0.000303 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) = -686.862664125 A.U. after 11 cycles NFock= 11 Conv=0.76D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154324960 words. Actual scratch disk usage= 1138377696 words. GetIJB would need an additional 55138592 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058525720D+00 E2= -0.2898592822D+00 alpha-beta T2 = 0.5401520339D+00 E2= -0.1551755050D+01 beta-beta T2 = 0.1058525720D+00 E2= -0.2898592822D+00 ANorm= 0.1323577417D+01 E2 = -0.2131473614D+01 EUMP2 = -0.68899413773941D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.77D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.96D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.79D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=4.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.89D-09 Max=2.54D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.53D-09 Max=8.94D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.94D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.87D-10 Max=5.68D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.78D-11 Max=2.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.35D-11 Max=9.29D-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 0.000002445 0.000103284 0.000100032 2 6 -0.000128761 -0.000019696 0.000115844 3 6 -0.000089837 -0.000008737 0.000095374 4 6 0.000015427 0.000018921 -0.000083535 5 6 0.000000806 0.000023574 0.000046165 6 6 0.000006417 -0.000037344 0.000028009 7 6 0.000083709 0.000033844 -0.000042197 8 6 -0.000030302 0.000012338 -0.000105621 9 1 0.000026008 -0.000035627 0.000028037 10 1 -0.000008408 -0.000014352 0.000015124 11 1 -0.000010892 0.000017586 0.000014517 12 1 0.000015249 -0.000005307 -0.000004260 13 1 -0.000013039 -0.000007522 0.000005846 14 8 0.000191345 -0.000005854 -0.000118358 15 6 0.000039847 -0.000000295 -0.000038857 16 6 -0.000018716 -0.000064321 0.000073370 17 6 -0.000024819 -0.000028202 0.000009752 18 6 -0.000001095 -0.000018673 -0.000035352 19 6 -0.000001532 -0.000013832 -0.000030044 20 6 -0.000014743 0.000035311 0.000004332 21 1 -0.000003111 0.000003089 0.000000377 22 1 -0.000004740 -0.000001006 0.000002437 23 1 0.000019824 0.000007728 0.000021585 24 1 -0.000000208 0.000005828 -0.000008490 25 1 0.000004646 0.000008420 -0.000019590 26 8 -0.000152488 -0.000006862 -0.000108978 27 1 0.000127290 0.000018339 -0.000040622 28 1 -0.000030322 -0.000020633 0.000075102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191345 RMS 0.000053294 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 0.000218366 RMS 0.000034358 Search for a local minimum. Step number 10 out of a maximum of 152 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 2 3 4 5 6 7 8 9 10 DE= -2.61D-06 DEPred=-1.89D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.0071D+00 8.3208D-02 Trust test= 1.39D+00 RLast= 2.77D-02 DXMaxT set to 5.99D-01 ITU= 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00169 0.00398 0.00688 0.01441 0.01568 Eigenvalues --- 0.01824 0.01969 0.02039 0.02050 0.02066 Eigenvalues --- 0.02072 0.02080 0.02084 0.02087 0.02087 Eigenvalues --- 0.02097 0.02097 0.02101 0.02105 0.02117 Eigenvalues --- 0.02130 0.02178 0.03526 0.06783 0.07221 Eigenvalues --- 0.08047 0.15701 0.15791 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16022 0.16475 0.20802 0.21903 0.21992 Eigenvalues --- 0.22001 0.22039 0.22988 0.23499 0.23649 Eigenvalues --- 0.25021 0.25334 0.28273 0.29981 0.31642 Eigenvalues --- 0.33346 0.34021 0.35086 0.35139 0.35252 Eigenvalues --- 0.35276 0.35280 0.35282 0.35295 0.35309 Eigenvalues --- 0.35495 0.35875 0.40020 0.41393 0.41465 Eigenvalues --- 0.41559 0.43244 0.44874 0.45008 0.45427 Eigenvalues --- 0.45518 0.45643 0.45729 0.46118 0.46205 Eigenvalues --- 0.49945 0.55095 0.93514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.90417404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88915 -0.79107 -0.24618 0.11812 0.02998 Iteration 1 RMS(Cart)= 0.01217309 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00007366 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89552 -0.00001 0.00006 0.00024 0.00029 2.89581 R2 2.86339 0.00006 0.00003 0.00023 0.00027 2.86366 R3 2.67272 0.00008 0.00003 0.00023 0.00026 2.67298 R4 2.07745 -0.00005 -0.00001 -0.00013 -0.00014 2.07731 R5 2.80489 -0.00001 -0.00073 0.00047 -0.00026 2.80463 R6 2.33792 -0.00022 -0.00005 0.00003 -0.00002 2.33791 R7 2.65233 -0.00005 -0.00004 0.00003 -0.00001 2.65232 R8 2.65128 0.00007 -0.00003 0.00010 0.00008 2.65135 R9 2.63027 0.00004 -0.00008 0.00006 -0.00001 2.63026 R10 2.05296 0.00002 0.00007 -0.00005 0.00002 2.05298 R11 2.64237 0.00001 0.00012 -0.00010 0.00002 2.64239 R12 2.05458 -0.00001 0.00001 0.00000 0.00000 2.05458 R13 2.63917 0.00005 0.00004 -0.00002 0.00002 2.63919 R14 2.05493 0.00000 -0.00001 0.00001 0.00001 2.05493 R15 2.63540 0.00006 0.00010 0.00002 0.00012 2.63552 R16 2.05452 -0.00002 -0.00002 -0.00001 -0.00003 2.05450 R17 2.05073 -0.00003 -0.00004 -0.00002 -0.00006 2.05066 R18 2.64704 0.00008 0.00002 0.00012 0.00014 2.64718 R19 2.64254 -0.00001 0.00006 -0.00001 0.00004 2.64258 R20 2.63462 0.00002 0.00008 -0.00006 0.00002 2.63464 R21 2.05725 -0.00002 -0.00001 -0.00005 -0.00006 2.05719 R22 2.64183 0.00003 0.00003 -0.00001 0.00001 2.64185 R23 2.05508 -0.00001 -0.00001 -0.00001 -0.00001 2.05507 R24 2.63838 0.00002 0.00005 -0.00004 0.00001 2.63839 R25 2.05470 -0.00001 -0.00001 0.00000 -0.00001 2.05470 R26 2.63915 0.00003 0.00003 -0.00001 0.00002 2.63917 R27 2.05514 -0.00001 0.00000 0.00000 0.00000 2.05513 R28 2.05888 0.00000 0.00003 -0.00001 0.00002 2.05891 R29 1.85517 -0.00011 -0.00015 0.00001 -0.00014 1.85503 A1 1.89666 -0.00001 -0.00023 0.00086 0.00064 1.89730 A2 1.90701 0.00009 -0.00030 0.00040 0.00010 1.90711 A3 1.91045 -0.00006 0.00022 -0.00049 -0.00027 1.91017 A4 1.94425 -0.00008 -0.00006 -0.00041 -0.00047 1.94377 A5 1.91185 0.00005 0.00034 -0.00005 0.00029 1.91214 A6 1.89347 0.00000 0.00003 -0.00032 -0.00029 1.89318 A7 2.11306 -0.00002 0.00028 0.00013 0.00041 2.11347 A8 2.05171 -0.00003 -0.00005 -0.00023 -0.00028 2.05143 A9 2.11798 0.00005 -0.00019 0.00013 -0.00006 2.11792 A10 2.05526 0.00004 0.00005 0.00000 0.00005 2.05531 A11 2.13691 -0.00004 -0.00026 0.00015 -0.00011 2.13681 A12 2.09062 0.00000 0.00025 -0.00016 0.00009 2.09071 A13 2.09573 0.00002 -0.00022 0.00013 -0.00009 2.09565 A14 2.07061 -0.00001 0.00009 -0.00005 0.00004 2.07065 A15 2.11684 -0.00001 0.00013 -0.00008 0.00005 2.11689 A16 2.09634 0.00000 0.00010 -0.00003 0.00007 2.09641 A17 2.09184 0.00001 -0.00004 0.00012 0.00007 2.09191 A18 2.09499 -0.00002 -0.00006 -0.00008 -0.00014 2.09485 A19 2.09285 0.00001 0.00006 -0.00002 0.00004 2.09289 A20 2.09587 -0.00002 -0.00006 -0.00007 -0.00013 2.09574 A21 2.09444 0.00001 0.00001 0.00009 0.00010 2.09454 A22 2.10010 -0.00002 -0.00014 0.00006 -0.00007 2.10003 A23 2.09447 0.00000 0.00011 -0.00008 0.00003 2.09450 A24 2.08861 0.00002 0.00003 0.00001 0.00004 2.08865 A25 2.09066 -0.00001 -0.00004 0.00002 -0.00002 2.09064 A26 2.10700 0.00003 -0.00012 0.00001 -0.00011 2.10689 A27 2.08505 -0.00002 0.00018 -0.00004 0.00014 2.08519 A28 2.08284 0.00000 -0.00029 0.00017 -0.00012 2.08272 A29 2.11490 0.00000 0.00033 -0.00020 0.00013 2.11503 A30 2.08406 0.00000 -0.00005 -0.00001 -0.00006 2.08400 A31 2.09840 0.00000 0.00006 -0.00003 0.00004 2.09843 A32 2.08833 -0.00001 -0.00016 0.00008 -0.00009 2.08824 A33 2.09646 0.00001 0.00010 -0.00005 0.00005 2.09651 A34 2.09687 -0.00001 -0.00004 0.00002 -0.00002 2.09685 A35 2.09142 0.00001 0.00002 -0.00001 0.00001 2.09144 A36 2.09488 0.00000 0.00001 -0.00001 0.00001 2.09489 A37 2.09180 0.00000 -0.00002 0.00001 0.00000 2.09180 A38 2.09556 0.00000 0.00002 0.00002 0.00004 2.09560 A39 2.09582 -0.00001 0.00000 -0.00004 -0.00003 2.09579 A40 2.09369 0.00001 0.00003 0.00001 0.00005 2.09373 A41 2.09649 -0.00001 -0.00001 0.00000 -0.00002 2.09648 A42 2.09292 -0.00001 -0.00003 -0.00001 -0.00003 2.09288 A43 2.10134 -0.00001 0.00001 -0.00001 0.00000 2.10134 A44 2.08760 0.00000 0.00002 -0.00003 -0.00001 2.08759 A45 2.09420 0.00001 -0.00003 0.00004 0.00001 2.09422 A46 1.82256 -0.00013 -0.00043 0.00015 -0.00028 1.82228 D1 1.22185 0.00003 0.00501 0.00183 0.00684 1.22869 D2 -1.88848 0.00002 0.00361 0.00064 0.00425 -1.88424 D3 -2.93661 -0.00001 0.00461 0.00210 0.00672 -2.92990 D4 0.23623 -0.00002 0.00321 0.00092 0.00413 0.24036 D5 -0.86545 0.00001 0.00460 0.00167 0.00627 -0.85919 D6 2.30740 0.00000 0.00319 0.00048 0.00367 2.31107 D7 0.92295 0.00002 -0.00024 -0.00187 -0.00212 0.92084 D8 -2.27561 0.00002 -0.00045 -0.00264 -0.00310 -2.27871 D9 -1.17887 -0.00004 0.00031 -0.00268 -0.00236 -1.18124 D10 1.90574 -0.00005 0.00010 -0.00345 -0.00334 1.90240 D11 3.00938 -0.00002 0.00009 -0.00199 -0.00189 3.00749 D12 -0.18918 -0.00003 -0.00012 -0.00275 -0.00287 -0.19206 D13 -0.21117 0.00000 -0.00410 -0.00043 -0.00453 -0.21569 D14 1.88456 0.00000 -0.00462 0.00065 -0.00396 1.88060 D15 -2.29287 0.00001 -0.00421 0.00012 -0.00409 -2.29696 D16 3.12848 -0.00005 -0.01004 -0.00762 -0.01765 3.11083 D17 0.01685 -0.00005 -0.01153 -0.00727 -0.01880 -0.00195 D18 -0.04556 -0.00004 -0.00857 -0.00639 -0.01497 -0.06053 D19 3.12600 -0.00004 -0.01007 -0.00604 -0.01612 3.10988 D20 -3.12180 0.00001 -0.00020 0.00060 0.00040 -3.12140 D21 0.02352 0.00001 -0.00086 0.00039 -0.00047 0.02305 D22 -0.00935 0.00001 0.00124 0.00027 0.00152 -0.00784 D23 3.13597 0.00000 0.00059 0.00006 0.00065 3.13662 D24 3.12124 -0.00001 0.00078 -0.00048 0.00030 3.12154 D25 -0.05334 -0.00002 0.00129 -0.00102 0.00027 -0.05307 D26 0.01020 0.00000 -0.00074 -0.00013 -0.00088 0.00933 D27 3.11881 -0.00002 -0.00023 -0.00067 -0.00091 3.11790 D28 0.00757 -0.00001 -0.00140 -0.00027 -0.00167 0.00590 D29 -3.14072 0.00000 -0.00072 -0.00001 -0.00073 -3.14145 D30 -3.13785 0.00000 -0.00073 -0.00005 -0.00078 -3.13863 D31 -0.00296 0.00000 -0.00005 0.00021 0.00016 -0.00280 D32 -0.00664 0.00000 0.00105 0.00013 0.00118 -0.00546 D33 -3.14157 0.00000 0.00034 -0.00025 0.00009 -3.14148 D34 -3.14152 0.00000 0.00037 -0.00013 0.00024 -3.14128 D35 0.00673 -0.00001 -0.00034 -0.00051 -0.00085 0.00589 D36 0.00754 0.00000 -0.00055 0.00001 -0.00055 0.00700 D37 -3.13761 0.00001 0.00054 0.00028 0.00082 -3.13679 D38 -3.14071 0.00001 0.00016 0.00039 0.00054 -3.14017 D39 -0.00268 0.00001 0.00125 0.00066 0.00191 -0.00077 D40 -0.00934 0.00000 0.00041 -0.00001 0.00040 -0.00894 D41 -3.11836 0.00001 -0.00009 0.00052 0.00043 -3.11793 D42 3.13581 -0.00001 -0.00069 -0.00028 -0.00097 3.13484 D43 0.02678 0.00001 -0.00119 0.00025 -0.00093 0.02585 D44 3.10699 -0.00001 -0.00010 -0.00047 -0.00058 3.10641 D45 -0.03205 0.00000 -0.00059 -0.00032 -0.00091 -0.03296 D46 0.02135 0.00000 0.00009 0.00029 0.00038 0.02173 D47 -3.11769 0.00001 -0.00039 0.00044 0.00004 -3.11764 D48 -3.10748 0.00001 0.00021 0.00039 0.00060 -3.10688 D49 0.02418 0.00001 -0.00031 0.00079 0.00048 0.02466 D50 -0.02290 0.00000 -0.00001 -0.00037 -0.00038 -0.02328 D51 3.10876 0.00000 -0.00053 0.00003 -0.00050 3.10826 D52 -0.00876 0.00000 -0.00023 -0.00004 -0.00027 -0.00903 D53 3.13660 0.00000 0.00028 -0.00003 0.00025 3.13685 D54 3.13027 -0.00001 0.00025 -0.00019 0.00006 3.13033 D55 -0.00756 -0.00001 0.00077 -0.00018 0.00059 -0.00698 D56 -0.00250 0.00000 0.00028 -0.00012 0.00016 -0.00233 D57 -3.14151 -0.00001 -0.00041 -0.00017 -0.00058 3.14109 D58 3.13533 0.00000 -0.00023 -0.00013 -0.00036 3.13496 D59 -0.00369 -0.00001 -0.00093 -0.00018 -0.00110 -0.00479 D60 0.00099 0.00001 -0.00020 0.00003 -0.00016 0.00082 D61 -3.12639 0.00000 0.00014 -0.00004 0.00010 -3.12629 D62 3.14001 0.00002 0.00050 0.00008 0.00058 3.14058 D63 0.01262 0.00001 0.00083 0.00001 0.00084 0.01346 D64 0.01182 -0.00001 0.00006 0.00022 0.00028 0.01209 D65 -3.11980 0.00000 0.00058 -0.00019 0.00039 -3.11941 D66 3.13923 0.00000 -0.00028 0.00029 0.00001 3.13924 D67 0.00761 0.00001 0.00025 -0.00012 0.00013 0.00774 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.061653 0.001800 NO RMS Displacement 0.012179 0.001200 NO Predicted change in Energy=-1.672334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156049 0.038425 0.022638 2 6 0 0.038619 -0.097908 1.544433 3 6 0 1.237957 -0.023211 2.415462 4 6 0 1.045609 -0.119151 3.802451 5 6 0 2.134192 -0.030845 4.665292 6 6 0 3.421306 0.160711 4.153570 7 6 0 3.615069 0.256985 2.773831 8 6 0 2.529348 0.171347 1.902656 9 1 0 2.698237 0.225746 0.832095 10 1 0 4.615734 0.401442 2.374097 11 1 0 4.271353 0.229506 4.828239 12 1 0 1.981218 -0.105754 5.739105 13 1 0 0.037225 -0.265088 4.179429 14 8 0 -1.086927 -0.303194 2.015166 15 6 0 0.831305 -1.202380 -0.525832 16 6 0 0.321076 -2.464338 -0.195003 17 6 0 0.901835 -3.616714 -0.722754 18 6 0 1.990588 -3.518225 -1.594153 19 6 0 2.494318 -2.262236 -1.937733 20 6 0 1.910679 -1.108441 -1.409930 21 1 0 2.290126 -0.127399 -1.693911 22 1 0 3.332016 -2.179945 -2.626363 23 1 0 2.442906 -4.417719 -2.004685 24 1 0 0.503242 -4.593291 -0.458051 25 1 0 -0.533324 -2.540942 0.475241 26 8 0 -1.133895 0.210849 -0.531494 27 1 0 -1.746729 -0.009024 0.203153 28 1 0 0.760499 0.923982 -0.219878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532395 0.000000 3 C 2.626771 1.484144 0.000000 4 C 3.886275 2.472473 1.403546 0.000000 5 C 5.046988 3.759746 2.421783 1.391871 0.000000 6 C 5.267016 4.279843 2.796759 2.417756 1.398291 7 C 4.425115 3.798468 2.420247 2.793145 2.419394 8 C 3.030624 2.530722 1.403037 2.427981 2.798069 9 H 2.674515 2.772318 2.168282 3.416599 3.882961 10 H 5.054694 4.678427 3.404617 3.880336 3.405070 11 H 6.329774 5.367180 3.884180 3.402827 2.159119 12 H 6.002501 4.622665 3.406737 2.150854 1.087238 13 H 4.169550 2.640295 2.147520 1.086392 2.165225 14 O 2.373153 1.237168 2.375650 2.788542 4.180066 15 C 1.515384 2.476733 3.194841 4.466916 5.478848 16 C 2.517624 2.950493 3.689756 4.690895 5.729900 17 C 3.804189 4.274023 4.782744 5.721110 6.588490 18 C 4.316169 5.035819 5.372019 6.447482 7.166805 19 C 3.821466 4.779148 5.053907 6.296132 6.979165 20 C 2.538953 3.640611 4.032853 5.375496 6.174099 21 H 2.743779 3.944240 4.243214 5.635503 6.361848 22 H 4.693095 5.707616 5.869973 7.127705 7.695561 23 H 5.403423 6.085853 6.348330 7.358869 7.989278 24 H 4.669518 4.943105 5.448166 6.201933 7.051564 25 H 2.707991 2.727399 3.638800 4.407769 5.565318 26 O 1.414478 2.404079 3.790121 4.862326 6.143728 27 H 1.911910 2.234815 3.715220 4.556777 5.913772 28 H 1.099266 2.162906 2.840802 4.165158 5.163683 6 7 8 9 10 6 C 0.000000 7 C 1.396600 0.000000 8 C 2.421222 1.394658 0.000000 9 H 3.399890 2.147532 1.085165 0.000000 10 H 2.156649 1.087192 2.151327 2.466867 0.000000 11 H 1.087424 2.156863 3.405437 4.294634 2.484145 12 H 2.158420 3.404982 3.885302 4.970187 4.303627 13 H 3.410861 3.879333 3.403652 4.304247 4.966511 14 O 5.011202 4.795637 3.649012 4.000862 5.757229 15 C 5.519323 4.557067 3.266194 2.714579 5.030281 16 C 5.950832 5.202880 4.027838 3.733950 5.766894 17 C 6.662973 5.881606 4.887840 4.517645 6.287218 18 C 6.972650 5.997535 5.111837 4.517164 6.164592 19 C 6.620722 5.459065 4.546663 3.728751 5.494312 20 C 5.902989 4.719448 3.604696 2.725248 4.890391 21 H 5.962853 4.675890 3.616873 2.583017 4.715593 22 H 7.173154 5.931344 5.165740 4.260277 5.772010 23 H 7.735851 6.786828 6.027795 5.447411 6.864345 24 H 7.237588 6.607095 5.690327 5.450284 7.062649 25 H 6.038885 5.506457 4.332896 4.269062 6.227044 26 O 6.534692 5.786187 4.398408 4.067534 6.444922 27 H 6.507164 5.952144 4.604962 4.495376 6.735162 28 H 5.175860 4.189958 2.863640 2.312792 4.675959 11 12 13 14 15 11 H 0.000000 12 H 2.487327 0.000000 13 H 4.312008 2.497415 0.000000 14 O 6.075221 4.829101 2.439099 0.000000 15 C 6.523059 6.463306 4.862978 3.308295 0.000000 16 C 6.935016 6.597927 4.904379 3.396743 1.400829 17 C 7.547224 7.432868 6.001029 4.736116 2.423379 18 C 7.777821 8.088370 6.908891 5.730157 2.801498 19 C 7.425969 7.990465 6.888075 5.682303 2.425360 20 C 6.802767 7.219353 5.954999 4.622266 1.398393 21 H 6.825767 7.439464 6.292110 5.019227 2.155957 22 H 7.890432 8.723989 7.800073 6.677802 3.409021 23 H 8.463379 8.875387 7.827829 6.748943 3.888788 24 H 8.087206 7.792762 6.360561 5.200997 3.407418 25 H 7.050454 6.321498 4.384752 2.772248 2.157801 26 O 7.612082 7.008893 4.877586 2.598447 2.420591 27 H 7.593789 6.674856 4.365642 1.950709 2.932878 28 H 6.188043 6.169278 4.614208 3.148708 2.149426 16 17 18 19 20 16 C 0.000000 17 C 1.394192 0.000000 18 C 2.419829 1.398006 0.000000 19 C 2.793015 2.418013 1.396173 0.000000 20 C 2.416888 2.789519 2.418137 1.396586 0.000000 21 H 3.403700 3.878894 3.405492 2.158395 1.089526 22 H 3.880484 3.404969 2.157749 1.087530 2.155929 23 H 3.404822 2.158670 1.087298 2.157136 3.404162 24 H 2.152863 1.087495 2.158401 3.404065 3.877001 25 H 1.088620 2.156886 3.406994 3.881589 3.402805 26 O 3.063788 4.339472 4.979722 4.610595 3.432435 27 H 3.234643 4.570298 5.432526 5.258025 4.145768 28 H 3.416786 4.570643 4.809881 4.013619 2.621046 21 22 23 24 25 21 H 0.000000 22 H 2.483535 0.000000 23 H 4.304273 2.486892 0.000000 24 H 4.966336 4.304391 2.487006 0.000000 25 H 4.301427 4.969016 4.304680 2.481459 0.000000 26 O 3.631741 5.481672 6.032200 5.075960 2.991079 27 H 4.461957 6.205861 6.470254 5.149278 2.820814 28 H 2.370218 4.694489 5.877908 5.528400 3.763358 26 27 28 26 O 0.000000 27 H 0.981640 0.000000 28 H 2.048021 2.708440 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.679704 1.272168 -0.929586 2 6 0 0.584485 1.399024 -0.072866 3 6 0 1.604151 0.320926 -0.046934 4 6 0 2.753082 0.526373 0.732611 5 6 0 3.751269 -0.442818 0.772584 6 6 0 3.615783 -1.620496 0.031008 7 6 0 2.473658 -1.826893 -0.745808 8 6 0 1.469781 -0.859886 -0.792681 9 1 0 0.578190 -1.044069 -1.383211 10 1 0 2.364719 -2.743976 -1.319461 11 1 0 4.395966 -2.377329 0.062777 12 1 0 4.639767 -0.280120 1.377718 13 1 0 2.839876 1.449408 1.298932 14 8 0 0.707186 2.417726 0.618345 15 6 0 -1.577450 0.215697 -0.317777 16 6 0 -1.922919 0.309288 1.036554 17 6 0 -2.781337 -0.628690 1.608470 18 6 0 -3.310810 -1.662177 0.830020 19 6 0 -2.980365 -1.752010 -0.523507 20 6 0 -2.121811 -0.810852 -1.095833 21 1 0 -1.880043 -0.868358 -2.156639 22 1 0 -3.400984 -2.545815 -1.136432 23 1 0 -3.979792 -2.393322 1.277354 24 1 0 -3.041686 -0.552378 2.661580 25 1 0 -1.519122 1.120008 1.640520 26 8 0 -1.329145 2.527188 -0.992027 27 1 0 -0.886439 3.065961 -0.301121 28 1 0 -0.401664 0.972746 -1.950088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8262293 0.3854976 0.3152868 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7023920688 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001318 -0.000010 0.000681 Ang= 0.17 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) = -686.862665455 A.U. after 11 cycles NFock= 11 Conv=0.91D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154324960 words. Actual scratch disk usage= 1138377696 words. GetIJB would need an additional 55138172 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058532488D+00 E2= -0.2898580336D+00 alpha-beta T2 = 0.5401579562D+00 E2= -0.1551758649D+01 beta-beta T2 = 0.1058532488D+00 E2= -0.2898580336D+00 ANorm= 0.1323580165D+01 E2 = -0.2131474716D+01 EUMP2 = -0.68899414017164D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.77D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.58D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=8.07D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.35D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.53D-08 Max=4.67D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.80D-09 Max=2.58D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.49D-09 Max=8.99D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.84D-10 Max=2.07D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.84D-10 Max=5.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.60D-11 Max=2.73D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.28D-11 Max=9.31D-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 0.000060039 0.000041435 0.000079811 2 6 -0.000226784 0.000030642 -0.000000108 3 6 0.000028427 -0.000064548 0.000057443 4 6 -0.000004990 0.000035922 -0.000083099 5 6 0.000021960 -0.000016401 0.000054050 6 6 -0.000003630 0.000019103 0.000030422 7 6 0.000024631 -0.000038307 -0.000042172 8 6 -0.000001776 0.000086787 -0.000038055 9 1 0.000018030 -0.000049125 -0.000004512 10 1 -0.000004437 0.000012360 0.000008871 11 1 -0.000003063 0.000004857 0.000004869 12 1 0.000003398 -0.000006038 -0.000006626 13 1 -0.000006927 -0.000006749 0.000006585 14 8 0.000141345 0.000005341 -0.000091894 15 6 -0.000014940 -0.000038636 0.000021641 16 6 0.000019605 -0.000023253 0.000056882 17 6 -0.000030031 -0.000011397 -0.000013318 18 6 0.000016704 -0.000013560 -0.000003420 19 6 -0.000004813 -0.000013249 -0.000033753 20 6 -0.000020732 0.000062662 -0.000021445 21 1 0.000002104 -0.000001690 0.000017767 22 1 -0.000000372 -0.000001157 0.000005368 23 1 0.000002402 0.000004052 0.000002569 24 1 0.000008005 0.000001544 0.000006030 25 1 -0.000004618 -0.000006337 -0.000009836 26 8 -0.000096507 -0.000001198 -0.000056264 27 1 0.000069469 0.000007105 -0.000013369 28 1 0.000007499 -0.000020165 0.000065564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226784 RMS 0.000044620 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 0.000164444 RMS 0.000026521 Search for a local minimum. Step number 11 out of a maximum of 152 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 2 3 4 5 6 7 8 9 10 11 DE= -2.43D-06 DEPred=-1.67D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.0071D+00 1.1423D-01 Trust test= 1.45D+00 RLast= 3.81D-02 DXMaxT set to 5.99D-01 ITU= 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00132 0.00337 0.00708 0.01443 0.01568 Eigenvalues --- 0.01867 0.01957 0.02021 0.02050 0.02065 Eigenvalues --- 0.02072 0.02080 0.02084 0.02087 0.02089 Eigenvalues --- 0.02097 0.02098 0.02100 0.02105 0.02116 Eigenvalues --- 0.02130 0.02235 0.03527 0.06764 0.07407 Eigenvalues --- 0.08036 0.15666 0.15736 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16017 0.16398 0.20553 0.21805 0.21977 Eigenvalues --- 0.22001 0.22080 0.22153 0.23489 0.23581 Eigenvalues --- 0.25050 0.26120 0.28053 0.30103 0.31868 Eigenvalues --- 0.33480 0.33813 0.35089 0.35120 0.35251 Eigenvalues --- 0.35274 0.35279 0.35280 0.35283 0.35299 Eigenvalues --- 0.35510 0.36311 0.39761 0.41289 0.41458 Eigenvalues --- 0.41475 0.42857 0.44832 0.44988 0.45308 Eigenvalues --- 0.45427 0.45631 0.45768 0.46156 0.46210 Eigenvalues --- 0.49059 0.54482 0.90196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.24630366D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51414 -0.50036 -0.11926 0.08833 0.01715 Iteration 1 RMS(Cart)= 0.00764603 RMS(Int)= 0.00001483 Iteration 2 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89581 -0.00010 0.00004 -0.00039 -0.00035 2.89546 R2 2.86366 0.00001 0.00020 -0.00006 0.00014 2.86380 R3 2.67298 0.00005 0.00031 -0.00005 0.00027 2.67324 R4 2.07731 -0.00003 -0.00010 -0.00002 -0.00012 2.07719 R5 2.80463 0.00005 -0.00016 0.00014 -0.00002 2.80461 R6 2.33791 -0.00016 -0.00016 -0.00002 -0.00018 2.33773 R7 2.65232 -0.00004 -0.00010 -0.00002 -0.00012 2.65220 R8 2.65135 0.00004 0.00012 -0.00003 0.00010 2.65145 R9 2.63026 0.00004 0.00003 0.00004 0.00007 2.63033 R10 2.05298 0.00001 0.00004 0.00000 0.00005 2.05303 R11 2.64239 0.00000 0.00001 0.00000 0.00001 2.64240 R12 2.05458 -0.00001 -0.00001 0.00000 -0.00002 2.05457 R13 2.63919 0.00004 0.00008 0.00002 0.00010 2.63930 R14 2.05493 0.00000 0.00000 0.00001 0.00001 2.05494 R15 2.63552 0.00002 0.00012 -0.00006 0.00006 2.63558 R16 2.05450 -0.00001 -0.00004 0.00002 -0.00002 2.05447 R17 2.05066 0.00000 -0.00008 0.00010 0.00003 2.05069 R18 2.64718 0.00004 0.00015 -0.00003 0.00011 2.64730 R19 2.64258 0.00000 0.00001 0.00001 0.00002 2.64260 R20 2.63464 0.00001 0.00003 0.00000 0.00003 2.63467 R21 2.05719 0.00000 -0.00005 0.00002 -0.00002 2.05717 R22 2.64185 0.00002 0.00005 0.00000 0.00004 2.64189 R23 2.05507 0.00000 -0.00002 0.00001 -0.00001 2.05506 R24 2.63839 0.00001 0.00001 0.00001 0.00002 2.63841 R25 2.05470 0.00000 -0.00002 0.00001 -0.00001 2.05469 R26 2.63917 0.00003 0.00005 0.00000 0.00005 2.63922 R27 2.05513 0.00000 -0.00001 0.00000 -0.00001 2.05513 R28 2.05891 -0.00001 0.00000 -0.00001 -0.00001 2.05890 R29 1.85503 -0.00005 -0.00012 0.00001 -0.00011 1.85492 A1 1.89730 0.00001 0.00011 0.00021 0.00033 1.89762 A2 1.90711 0.00002 0.00024 -0.00027 -0.00003 1.90707 A3 1.91017 -0.00004 -0.00041 0.00002 -0.00039 1.90979 A4 1.94377 -0.00003 -0.00038 0.00010 -0.00028 1.94349 A5 1.91214 0.00002 0.00032 -0.00014 0.00018 1.91232 A6 1.89318 0.00002 0.00011 0.00007 0.00019 1.89337 A7 2.11347 -0.00008 0.00009 -0.00040 -0.00031 2.11316 A8 2.05143 0.00001 -0.00009 0.00011 0.00002 2.05145 A9 2.11792 0.00007 0.00003 0.00029 0.00032 2.11824 A10 2.05531 0.00001 0.00002 0.00002 0.00005 2.05536 A11 2.13681 -0.00001 -0.00008 -0.00008 -0.00016 2.13664 A12 2.09071 0.00001 0.00006 0.00005 0.00011 2.09082 A13 2.09565 0.00002 0.00000 0.00000 0.00000 2.09564 A14 2.07065 0.00000 0.00000 0.00004 0.00004 2.07068 A15 2.11689 -0.00001 0.00000 -0.00004 -0.00004 2.11686 A16 2.09641 -0.00001 0.00001 -0.00005 -0.00004 2.09637 A17 2.09191 0.00001 0.00007 -0.00001 0.00006 2.09198 A18 2.09485 0.00000 -0.00008 0.00006 -0.00002 2.09483 A19 2.09289 0.00000 0.00004 0.00000 0.00004 2.09293 A20 2.09574 -0.00001 -0.00012 0.00003 -0.00009 2.09565 A21 2.09454 0.00000 0.00008 -0.00003 0.00005 2.09459 A22 2.10003 0.00000 -0.00006 0.00005 -0.00001 2.10001 A23 2.09450 -0.00001 -0.00001 -0.00002 -0.00003 2.09447 A24 2.08865 0.00001 0.00007 -0.00003 0.00004 2.08870 A25 2.09064 -0.00001 -0.00004 -0.00005 -0.00009 2.09055 A26 2.10689 0.00002 0.00009 -0.00008 0.00001 2.10689 A27 2.08519 -0.00001 -0.00006 0.00011 0.00005 2.08524 A28 2.08272 0.00006 -0.00009 0.00034 0.00025 2.08297 A29 2.11503 -0.00008 0.00007 -0.00040 -0.00033 2.11470 A30 2.08400 0.00001 -0.00001 0.00005 0.00004 2.08404 A31 2.09843 -0.00001 0.00001 -0.00005 -0.00004 2.09840 A32 2.08824 0.00001 -0.00007 0.00012 0.00005 2.08830 A33 2.09651 0.00000 0.00006 -0.00007 -0.00002 2.09649 A34 2.09685 0.00000 -0.00002 0.00003 0.00001 2.09686 A35 2.09144 0.00000 0.00002 -0.00002 0.00001 2.09144 A36 2.09489 0.00000 0.00000 -0.00001 -0.00001 2.09488 A37 2.09180 0.00000 0.00001 0.00000 0.00001 2.09181 A38 2.09560 0.00000 0.00004 -0.00001 0.00002 2.09562 A39 2.09579 0.00000 -0.00005 0.00001 -0.00003 2.09575 A40 2.09373 0.00000 0.00003 -0.00001 0.00002 2.09375 A41 2.09648 0.00000 -0.00003 0.00001 -0.00001 2.09647 A42 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09288 A43 2.10134 -0.00001 -0.00002 -0.00002 -0.00004 2.10130 A44 2.08759 0.00000 -0.00001 -0.00005 -0.00005 2.08753 A45 2.09422 0.00001 0.00002 0.00007 0.00009 2.09431 A46 1.82228 -0.00008 -0.00014 -0.00026 -0.00040 1.82188 D1 1.22869 0.00001 0.00271 0.00125 0.00396 1.23265 D2 -1.88424 0.00001 0.00158 0.00124 0.00281 -1.88143 D3 -2.92990 -0.00001 0.00246 0.00133 0.00379 -2.92610 D4 0.24036 0.00000 0.00132 0.00132 0.00264 0.24301 D5 -0.85919 0.00000 0.00249 0.00127 0.00377 -0.85542 D6 2.31107 0.00001 0.00136 0.00126 0.00262 2.31369 D7 0.92084 0.00000 -0.00189 -0.00251 -0.00440 0.91644 D8 -2.27871 -0.00001 -0.00254 -0.00272 -0.00527 -2.28398 D9 -1.18124 -0.00002 -0.00202 -0.00237 -0.00439 -1.18563 D10 1.90240 -0.00002 -0.00267 -0.00259 -0.00526 1.89714 D11 3.00749 -0.00003 -0.00213 -0.00244 -0.00456 3.00293 D12 -0.19206 -0.00004 -0.00278 -0.00265 -0.00543 -0.19749 D13 -0.21569 -0.00001 -0.00061 -0.00237 -0.00298 -0.21867 D14 1.88060 0.00000 -0.00055 -0.00222 -0.00277 1.87783 D15 -2.29696 0.00001 -0.00032 -0.00228 -0.00260 -2.29956 D16 3.11083 -0.00002 -0.00767 -0.00295 -0.01063 3.10020 D17 -0.00195 0.00000 -0.00781 -0.00247 -0.01028 -0.01223 D18 -0.06053 -0.00002 -0.00650 -0.00295 -0.00944 -0.06997 D19 3.10988 -0.00001 -0.00663 -0.00246 -0.00909 3.10079 D20 -3.12140 0.00001 0.00052 0.00024 0.00075 -3.12065 D21 0.02305 0.00001 0.00012 0.00048 0.00060 0.02366 D22 -0.00784 0.00000 0.00065 -0.00024 0.00041 -0.00743 D23 3.13662 0.00000 0.00025 0.00001 0.00026 3.13688 D24 3.12154 -0.00001 -0.00023 -0.00021 -0.00044 3.12110 D25 -0.05307 -0.00003 -0.00066 -0.00113 -0.00179 -0.05487 D26 0.00933 0.00000 -0.00036 0.00028 -0.00008 0.00924 D27 3.11790 -0.00002 -0.00080 -0.00064 -0.00144 3.11646 D28 0.00590 0.00001 -0.00066 0.00033 -0.00033 0.00558 D29 -3.14145 0.00000 -0.00025 0.00011 -0.00014 3.14159 D30 -3.13863 0.00000 -0.00025 0.00008 -0.00017 -3.13880 D31 -0.00280 0.00000 0.00016 -0.00015 0.00001 -0.00279 D32 -0.00546 -0.00001 0.00039 -0.00047 -0.00008 -0.00554 D33 -3.14148 -0.00001 -0.00011 -0.00012 -0.00023 3.14148 D34 -3.14128 -0.00001 -0.00002 -0.00025 -0.00027 -3.14155 D35 0.00589 0.00000 -0.00052 0.00011 -0.00041 0.00547 D36 0.00700 0.00001 -0.00011 0.00052 0.00041 0.00741 D37 -3.13679 0.00000 0.00042 0.00010 0.00052 -3.13627 D38 -3.14017 0.00001 0.00039 0.00017 0.00056 -3.13961 D39 -0.00077 0.00000 0.00092 -0.00025 0.00067 -0.00010 D40 -0.00894 -0.00001 0.00010 -0.00043 -0.00033 -0.00927 D41 -3.11793 0.00002 0.00052 0.00049 0.00101 -3.11691 D42 3.13484 0.00000 -0.00043 -0.00001 -0.00044 3.13440 D43 0.02585 0.00002 0.00000 0.00091 0.00091 0.02676 D44 3.10641 -0.00001 -0.00052 -0.00041 -0.00093 3.10548 D45 -0.03296 0.00000 -0.00028 -0.00040 -0.00069 -0.03365 D46 0.02173 0.00000 0.00012 -0.00019 -0.00006 0.02166 D47 -3.11764 0.00000 0.00036 -0.00018 0.00018 -3.11746 D48 -3.10688 0.00001 0.00056 0.00043 0.00099 -3.10589 D49 0.02466 0.00001 0.00036 0.00065 0.00101 0.02567 D50 -0.02328 0.00001 -0.00010 0.00022 0.00012 -0.02316 D51 3.10826 0.00001 -0.00030 0.00045 0.00015 3.10840 D52 -0.00903 0.00000 0.00001 0.00003 0.00004 -0.00899 D53 3.13685 0.00000 0.00012 -0.00014 -0.00002 3.13683 D54 3.13033 -0.00001 -0.00023 0.00002 -0.00021 3.13012 D55 -0.00698 -0.00001 -0.00012 -0.00015 -0.00027 -0.00724 D56 -0.00233 0.00000 -0.00016 0.00009 -0.00007 -0.00240 D57 3.14109 0.00000 -0.00058 0.00022 -0.00036 3.14073 D58 3.13496 0.00000 -0.00027 0.00026 -0.00001 3.13496 D59 -0.00479 0.00000 -0.00070 0.00040 -0.00030 -0.00509 D60 0.00082 0.00000 0.00018 -0.00006 0.00013 0.00095 D61 -3.12629 0.00000 0.00007 -0.00016 -0.00009 -3.12638 D62 3.14058 0.00001 0.00061 -0.00019 0.00042 3.14100 D63 0.01346 0.00000 0.00050 -0.00029 0.00021 0.01367 D64 0.01209 -0.00001 -0.00006 -0.00010 -0.00016 0.01194 D65 -3.11941 -0.00001 0.00015 -0.00033 -0.00018 -3.11958 D66 3.13924 0.00000 0.00006 0.00000 0.00006 3.13930 D67 0.00774 0.00000 0.00026 -0.00023 0.00004 0.00778 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.035235 0.001800 NO RMS Displacement 0.007649 0.001200 NO Predicted change in Energy=-7.101616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158065 0.037202 0.024964 2 6 0 0.039558 -0.102412 1.546192 3 6 0 1.238060 -0.025696 2.418179 4 6 0 1.043794 -0.111729 3.805486 5 6 0 2.131567 -0.020201 4.669076 6 6 0 3.419799 0.164350 4.157580 7 6 0 3.615547 0.250279 2.777382 8 6 0 2.530602 0.161744 1.905481 9 1 0 2.700999 0.207100 0.834723 10 1 0 4.617145 0.388790 2.377911 11 1 0 4.269130 0.235873 4.832873 12 1 0 1.977156 -0.087289 5.743192 13 1 0 0.034573 -0.252509 4.182252 14 8 0 -1.085918 -0.310766 2.015492 15 6 0 0.832560 -1.202851 -0.526334 16 6 0 0.324518 -2.465580 -0.194821 17 6 0 0.904059 -3.616963 -0.726107 18 6 0 1.989346 -3.516727 -1.601657 19 6 0 2.490781 -2.259989 -1.945902 20 6 0 1.908433 -1.107152 -1.414517 21 1 0 2.286078 -0.125503 -1.698787 22 1 0 3.325773 -2.176363 -2.637645 23 1 0 2.440939 -4.415437 -2.014685 24 1 0 0.507258 -4.594123 -0.460882 25 1 0 -0.527314 -2.543552 0.478508 26 8 0 -1.131539 0.211813 -0.529633 27 1 0 -1.744651 -0.012014 0.203509 28 1 0 0.763311 0.922894 -0.214760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532211 0.000000 3 C 2.626371 1.484135 0.000000 4 C 3.885749 2.472446 1.403482 0.000000 5 C 5.046363 3.759743 2.421760 1.391910 0.000000 6 C 5.266269 4.279783 2.796715 2.417765 1.398296 7 C 4.424408 3.798409 2.420254 2.793198 2.419475 8 C 3.029981 2.530645 1.403088 2.428045 2.798176 9 H 2.674152 2.772229 2.168344 3.416637 3.883063 10 H 5.054045 4.678391 3.404649 3.880377 3.405116 11 H 6.329006 5.367122 3.884141 3.402814 2.159069 12 H 6.001893 4.622697 3.406724 2.150922 1.087230 13 H 4.169200 2.640335 2.147505 1.086416 2.165259 14 O 2.372926 1.237074 2.375773 2.789153 4.180688 15 C 1.515455 2.476930 3.196918 4.472117 5.484375 16 C 2.517921 2.949049 3.689900 4.696853 5.736096 17 C 3.804410 4.273497 4.784902 5.730753 6.599354 18 C 4.316237 5.036683 5.376877 6.459511 7.181087 19 C 3.821383 4.781041 5.060294 6.307714 6.993112 20 C 2.538787 3.642526 4.038379 5.383948 6.183960 21 H 2.743398 3.946806 4.249437 5.642737 6.370608 22 H 4.692945 5.710077 5.877523 7.140314 7.711248 23 H 5.403487 6.086761 6.353505 7.372130 8.005403 24 H 4.669813 4.941919 5.449182 6.211411 7.062267 25 H 2.708457 2.724052 3.635722 4.410321 5.567568 26 O 1.414619 2.404008 3.789593 4.861072 6.142334 27 H 1.911708 2.234809 3.715039 4.556271 5.913241 28 H 1.099200 2.162411 2.838587 4.160708 5.158818 6 7 8 9 10 6 C 0.000000 7 C 1.396655 0.000000 8 C 2.421287 1.394688 0.000000 9 H 3.399982 2.147600 1.085179 0.000000 10 H 2.156672 1.087181 2.151373 2.466993 0.000000 11 H 1.087428 2.156948 3.405525 4.294772 2.484218 12 H 2.158404 3.405041 3.885402 4.970279 4.303639 13 H 3.410885 3.879411 3.403741 4.304302 4.966576 14 O 5.011564 4.795729 3.648916 4.000393 5.757227 15 C 5.522871 4.557537 3.264842 2.707675 5.029021 16 C 5.953209 5.200072 4.022550 3.721672 5.761339 17 C 6.669159 5.880660 4.883597 4.504292 6.282356 18 C 6.983218 6.000904 5.111176 4.506583 6.164037 19 C 6.632721 5.465890 4.549673 3.723251 5.498437 20 C 5.911786 4.725344 3.608265 2.722958 4.894637 21 H 5.972133 4.684527 3.623955 2.588718 4.724176 22 H 7.187688 5.940967 5.170980 4.257768 5.779572 23 H 7.747869 6.790620 6.027132 5.436415 6.863772 24 H 7.242662 6.604244 5.684352 5.435332 7.055448 25 H 6.037219 5.500329 4.325012 4.256170 6.218668 26 O 6.533521 5.785556 4.398132 4.068149 6.444572 27 H 6.506714 5.951919 4.604854 4.495580 6.735066 28 H 5.172008 4.188146 2.863230 2.316982 4.675387 11 12 13 14 15 11 H 0.000000 12 H 2.487219 0.000000 13 H 4.311995 2.497491 0.000000 14 O 6.075607 4.829919 2.440030 0.000000 15 C 6.526948 6.470049 4.869365 3.307152 0.000000 16 C 6.937977 6.606624 4.913300 3.393823 1.400889 17 C 7.554489 7.447279 6.013946 4.733636 2.423418 18 C 7.789904 8.106047 6.923140 5.728805 2.801517 19 C 7.439331 8.006660 6.900522 5.681979 2.425369 20 C 6.812231 7.230328 5.963689 4.622265 1.398403 21 H 6.835618 7.448486 6.298574 5.020015 2.155932 22 H 7.906798 8.741935 7.813080 6.677960 3.409028 23 H 8.477383 8.895652 7.843634 6.747545 3.888802 24 H 8.093478 7.807861 6.374303 5.197863 3.407466 25 H 7.049226 6.326334 4.391164 2.767615 2.157879 26 O 7.610801 7.007267 4.876195 2.598621 2.420531 27 H 7.593288 6.674249 4.365074 1.951016 2.931344 28 H 6.183960 6.163690 4.609376 3.148903 2.149574 16 17 18 19 20 16 C 0.000000 17 C 1.394208 0.000000 18 C 2.419866 1.398029 0.000000 19 C 2.793072 2.418050 1.396184 0.000000 20 C 2.416976 2.789593 2.418185 1.396615 0.000000 21 H 3.403762 3.878966 3.405567 2.158472 1.089523 22 H 3.880537 3.404997 2.157749 1.087526 2.155947 23 H 3.404862 2.158702 1.087294 2.157121 3.404191 24 H 2.152877 1.087491 2.158410 3.404090 3.877071 25 H 1.088609 2.156881 3.407013 3.881632 3.402889 26 O 3.066045 4.340713 4.979074 4.608343 3.429886 27 H 3.234209 4.568972 5.429951 5.254735 4.142748 28 H 3.416825 4.570732 4.810081 4.013945 2.621414 21 22 23 24 25 21 H 0.000000 22 H 2.483636 0.000000 23 H 4.304336 2.486858 0.000000 24 H 4.966405 4.304403 2.487037 0.000000 25 H 4.301483 4.969056 4.304706 2.481458 0.000000 26 O 3.627783 5.478570 6.031536 5.078130 2.995576 27 H 4.458518 6.202077 6.467587 5.148614 2.822448 28 H 2.370716 4.694889 5.878090 5.528437 3.763321 26 27 28 26 O 0.000000 27 H 0.981582 0.000000 28 H 2.048228 2.709036 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.677014 1.269743 -0.929594 2 6 0 0.585701 1.396335 -0.070994 3 6 0 1.605826 0.318679 -0.045316 4 6 0 2.759642 0.528900 0.725576 5 6 0 3.758749 -0.439460 0.764045 6 6 0 3.618975 -1.621219 0.029786 7 6 0 2.471663 -1.832603 -0.738094 8 6 0 1.467014 -0.866292 -0.783713 9 1 0 0.571077 -1.054609 -1.366335 10 1 0 2.359263 -2.753067 -1.305609 11 1 0 4.399987 -2.377256 0.060242 12 1 0 4.651158 -0.273058 1.362364 13 1 0 2.849620 1.454992 1.286429 14 8 0 0.707293 2.414700 0.620742 15 6 0 -1.577811 0.215845 -0.317654 16 6 0 -1.921714 0.309241 1.037151 17 6 0 -2.783687 -0.625774 1.608610 18 6 0 -3.318236 -1.656027 0.829303 19 6 0 -2.989364 -1.745554 -0.524639 20 6 0 -2.127183 -0.807415 -1.096539 21 1 0 -1.886420 -0.864644 -2.157586 22 1 0 -3.413835 -2.536837 -1.138162 23 1 0 -3.989714 -2.385060 1.276333 24 1 0 -3.042801 -0.549704 2.662038 25 1 0 -1.514117 1.117565 1.641756 26 8 0 -1.324589 2.525713 -0.995416 27 1 0 -0.884001 3.063859 -0.302751 28 1 0 -0.397219 0.968119 -1.948897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8280448 0.3847844 0.3148567 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.6047373983 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000464 -0.000143 0.000508 Ang= 0.08 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) = -686.862659176 A.U. after 12 cycles NFock= 12 Conv=0.27D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154429240 words. Actual scratch disk usage= 1138596664 words. GetIJB would need an additional 55138332 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058542139D+00 E2= -0.2898594926D+00 alpha-beta T2 = 0.5401598799D+00 E2= -0.1551763037D+01 beta-beta T2 = 0.1058542139D+00 E2= -0.2898594926D+00 ANorm= 0.1323581621D+01 E2 = -0.2131482022D+01 EUMP2 = -0.68899414119892D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=8.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.86D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.34D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=4.61D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.74D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-09 Max=8.99D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.76D-10 Max=2.12D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=5.51D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.48D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.24D-11 Max=9.31D-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 0.000016363 -0.000025881 0.000025952 2 6 -0.000093332 0.000032240 -0.000033973 3 6 0.000048257 -0.000046334 0.000010882 4 6 -0.000012795 0.000030955 -0.000024014 5 6 0.000024008 -0.000031788 0.000019816 6 6 -0.000010726 0.000039178 0.000011508 7 6 -0.000015802 -0.000054395 -0.000006472 8 6 0.000027582 0.000066335 0.000010899 9 1 0.000001348 -0.000025917 -0.000006265 10 1 0.000000182 0.000018493 0.000001797 11 1 0.000002674 -0.000007132 -0.000004015 12 1 -0.000003478 0.000002253 -0.000002322 13 1 0.000001481 -0.000004118 0.000000741 14 8 0.000028238 0.000005743 0.000018924 15 6 -0.000041101 -0.000038722 0.000044916 16 6 0.000028810 0.000007602 0.000009202 17 6 -0.000009177 0.000000102 -0.000021104 18 6 0.000010916 -0.000002026 0.000018177 19 6 -0.000004286 0.000001254 -0.000012278 20 6 -0.000005239 0.000032578 -0.000042475 21 1 0.000003355 -0.000003953 0.000017891 22 1 0.000002137 -0.000001146 0.000003611 23 1 -0.000008262 0.000000033 -0.000007487 24 1 0.000007343 -0.000000733 0.000008471 25 1 -0.000001159 -0.000013793 -0.000002338 26 8 -0.000003068 0.000027491 -0.000054642 27 1 0.000007488 -0.000002761 0.000000506 28 1 -0.000001756 -0.000005562 0.000014094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093332 RMS 0.000024041 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 0.000084870 RMS 0.000015875 Search for a local minimum. Step number 12 out of a maximum of 152 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 2 3 4 5 6 7 8 9 10 11 12 DE= -1.03D-06 DEPred=-7.10D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.0071D+00 7.5894D-02 Trust test= 1.45D+00 RLast= 2.53D-02 DXMaxT set to 5.99D-01 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00122 0.00310 0.00629 0.01447 0.01567 Eigenvalues --- 0.01732 0.01963 0.02015 0.02050 0.02061 Eigenvalues --- 0.02072 0.02081 0.02084 0.02088 0.02090 Eigenvalues --- 0.02094 0.02098 0.02099 0.02106 0.02108 Eigenvalues --- 0.02132 0.02209 0.03537 0.06758 0.07646 Eigenvalues --- 0.08120 0.15687 0.15700 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16033 0.16370 0.20614 0.21665 0.21965 Eigenvalues --- 0.22001 0.22009 0.22241 0.23481 0.23596 Eigenvalues --- 0.25148 0.25965 0.28823 0.29794 0.32212 Eigenvalues --- 0.33480 0.33518 0.35080 0.35130 0.35250 Eigenvalues --- 0.35274 0.35280 0.35283 0.35284 0.35299 Eigenvalues --- 0.35505 0.36316 0.39994 0.41369 0.41481 Eigenvalues --- 0.41869 0.43304 0.44987 0.45069 0.45347 Eigenvalues --- 0.45495 0.45628 0.45836 0.46178 0.46216 Eigenvalues --- 0.48686 0.54552 0.90454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.87867114D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38919 -0.31420 -0.33156 0.25416 0.00240 Iteration 1 RMS(Cart)= 0.00404457 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89546 0.00000 -0.00016 0.00005 -0.00011 2.89535 R2 2.86380 0.00000 0.00004 -0.00001 0.00003 2.86383 R3 2.67324 0.00002 0.00011 0.00007 0.00018 2.67342 R4 2.07719 -0.00001 -0.00006 0.00002 -0.00004 2.07715 R5 2.80461 0.00006 0.00015 -0.00005 0.00010 2.80471 R6 2.33773 -0.00002 -0.00010 0.00001 -0.00010 2.33763 R7 2.65220 -0.00001 -0.00005 -0.00002 -0.00006 2.65213 R8 2.65145 0.00002 0.00007 0.00000 0.00008 2.65153 R9 2.63033 0.00002 0.00006 -0.00001 0.00005 2.63038 R10 2.05303 0.00000 0.00001 0.00002 0.00003 2.05305 R11 2.64240 -0.00001 -0.00001 0.00000 -0.00001 2.64239 R12 2.05457 0.00000 -0.00001 0.00000 -0.00001 2.05456 R13 2.63930 0.00001 0.00005 0.00000 0.00005 2.63935 R14 2.05494 0.00000 0.00000 -0.00001 0.00000 2.05494 R15 2.63558 -0.00001 0.00003 -0.00002 0.00001 2.63559 R16 2.05447 0.00000 -0.00001 0.00001 0.00000 2.05447 R17 2.05069 0.00001 0.00001 0.00000 0.00001 2.05070 R18 2.64730 0.00000 0.00007 -0.00004 0.00003 2.64733 R19 2.64260 0.00002 -0.00001 0.00007 0.00006 2.64266 R20 2.63467 0.00001 0.00001 0.00003 0.00003 2.63470 R21 2.05717 0.00000 -0.00001 0.00001 -0.00001 2.05717 R22 2.64189 0.00000 0.00003 -0.00002 0.00001 2.64190 R23 2.05506 0.00000 -0.00001 0.00000 0.00000 2.05506 R24 2.63841 0.00000 0.00001 0.00000 0.00001 2.63842 R25 2.05469 0.00000 -0.00001 0.00000 -0.00001 2.05468 R26 2.63922 0.00000 0.00003 -0.00001 0.00002 2.63924 R27 2.05513 0.00000 -0.00001 0.00000 0.00000 2.05512 R28 2.05890 -0.00001 -0.00001 -0.00002 -0.00002 2.05888 R29 1.85492 0.00000 -0.00007 0.00002 -0.00004 1.85488 A1 1.89762 0.00002 0.00020 0.00025 0.00045 1.89807 A2 1.90707 0.00004 0.00017 0.00019 0.00036 1.90743 A3 1.90979 -0.00002 -0.00034 -0.00012 -0.00046 1.90933 A4 1.94349 -0.00002 -0.00018 0.00002 -0.00016 1.94333 A5 1.91232 -0.00001 0.00005 -0.00016 -0.00011 1.91221 A6 1.89337 -0.00001 0.00009 -0.00018 -0.00009 1.89328 A7 2.11316 -0.00003 -0.00020 0.00003 -0.00017 2.11299 A8 2.05145 0.00005 -0.00001 0.00025 0.00024 2.05169 A9 2.11824 -0.00002 0.00022 -0.00028 -0.00006 2.11818 A10 2.05536 -0.00003 0.00004 -0.00020 -0.00016 2.05520 A11 2.13664 0.00003 -0.00004 0.00015 0.00011 2.13676 A12 2.09082 -0.00001 -0.00001 0.00004 0.00003 2.09085 A13 2.09564 0.00001 0.00005 -0.00001 0.00004 2.09569 A14 2.07068 0.00000 -0.00001 0.00001 0.00000 2.07068 A15 2.11686 -0.00001 -0.00004 0.00000 -0.00004 2.11681 A16 2.09637 -0.00001 -0.00004 -0.00001 -0.00005 2.09632 A17 2.09198 0.00000 0.00004 -0.00004 0.00001 2.09198 A18 2.09483 0.00001 -0.00001 0.00005 0.00004 2.09487 A19 2.09293 0.00000 0.00001 0.00000 0.00001 2.09294 A20 2.09565 0.00000 -0.00004 0.00004 0.00000 2.09565 A21 2.09459 0.00000 0.00003 -0.00004 -0.00001 2.09458 A22 2.10001 0.00001 0.00001 0.00003 0.00004 2.10006 A23 2.09447 -0.00001 -0.00004 0.00000 -0.00004 2.09443 A24 2.08870 0.00000 0.00003 -0.00003 0.00000 2.08869 A25 2.09055 -0.00001 -0.00002 -0.00005 -0.00008 2.09047 A26 2.10689 0.00000 0.00004 -0.00005 -0.00001 2.10688 A27 2.08524 0.00001 -0.00004 0.00009 0.00005 2.08529 A28 2.08297 0.00008 0.00015 0.00027 0.00043 2.08339 A29 2.11470 -0.00008 -0.00021 -0.00025 -0.00046 2.11424 A30 2.08404 0.00000 0.00004 -0.00003 0.00000 2.08404 A31 2.09840 -0.00001 -0.00003 0.00000 -0.00003 2.09836 A32 2.08830 0.00002 0.00004 0.00006 0.00011 2.08840 A33 2.09649 -0.00001 -0.00001 -0.00006 -0.00008 2.09642 A34 2.09686 0.00001 0.00000 0.00003 0.00003 2.09689 A35 2.09144 0.00000 0.00000 -0.00001 -0.00001 2.09144 A36 2.09488 0.00000 -0.00001 -0.00002 -0.00002 2.09485 A37 2.09181 0.00000 0.00001 0.00000 0.00001 2.09182 A38 2.09562 0.00000 0.00001 -0.00002 -0.00001 2.09562 A39 2.09575 0.00000 -0.00002 0.00002 0.00000 2.09575 A40 2.09375 0.00000 0.00001 -0.00003 -0.00002 2.09374 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A42 2.09288 0.00000 0.00000 0.00002 0.00002 2.09290 A43 2.10130 0.00000 -0.00003 0.00004 0.00001 2.10131 A44 2.08753 -0.00001 -0.00002 -0.00005 -0.00007 2.08746 A45 2.09431 0.00001 0.00005 0.00002 0.00007 2.09437 A46 1.82188 -0.00001 -0.00032 0.00020 -0.00011 1.82176 D1 1.23265 -0.00001 0.00047 -0.00007 0.00040 1.23305 D2 -1.88143 -0.00001 0.00006 -0.00019 -0.00013 -1.88156 D3 -2.92610 0.00000 0.00048 0.00023 0.00070 -2.92540 D4 0.24301 0.00000 0.00007 0.00010 0.00017 0.24317 D5 -0.85542 0.00000 0.00049 0.00005 0.00054 -0.85488 D6 2.31369 0.00000 0.00008 -0.00008 0.00000 2.31369 D7 0.91644 0.00001 -0.00184 -0.00128 -0.00313 0.91331 D8 -2.28398 0.00001 -0.00219 -0.00162 -0.00381 -2.28779 D9 -1.18563 -0.00003 -0.00208 -0.00169 -0.00377 -1.18940 D10 1.89714 -0.00004 -0.00242 -0.00203 -0.00445 1.89269 D11 3.00293 -0.00001 -0.00211 -0.00137 -0.00348 2.99945 D12 -0.19749 -0.00001 -0.00245 -0.00171 -0.00416 -0.20165 D13 -0.21867 -0.00002 0.00014 -0.00119 -0.00105 -0.21972 D14 1.87783 0.00002 0.00038 -0.00074 -0.00036 1.87747 D15 -2.29956 -0.00001 0.00039 -0.00105 -0.00066 -2.30021 D16 3.10020 0.00000 -0.00279 -0.00130 -0.00410 3.09610 D17 -0.01223 0.00001 -0.00237 -0.00115 -0.00352 -0.01575 D18 -0.06997 0.00000 -0.00237 -0.00116 -0.00353 -0.07350 D19 3.10079 0.00000 -0.00195 -0.00101 -0.00296 3.09783 D20 -3.12065 0.00000 0.00039 -0.00006 0.00033 -3.12032 D21 0.02366 0.00001 0.00043 0.00016 0.00059 0.02425 D22 -0.00743 -0.00001 -0.00002 -0.00021 -0.00023 -0.00765 D23 3.13688 0.00000 0.00002 0.00001 0.00003 3.13691 D24 3.12110 0.00000 -0.00036 0.00009 -0.00027 3.12083 D25 -0.05487 -0.00002 -0.00111 -0.00032 -0.00143 -0.05630 D26 0.00924 0.00001 0.00007 0.00026 0.00033 0.00957 D27 3.11646 -0.00001 -0.00068 -0.00016 -0.00084 3.11563 D28 0.00558 0.00001 0.00011 0.00023 0.00033 0.00591 D29 3.14159 0.00000 0.00008 -0.00007 0.00001 -3.14159 D30 -3.13880 0.00000 0.00006 0.00000 0.00007 -3.13874 D31 -0.00279 0.00000 0.00003 -0.00029 -0.00026 -0.00305 D32 -0.00554 -0.00001 -0.00025 -0.00029 -0.00054 -0.00608 D33 3.14148 0.00000 -0.00018 0.00005 -0.00013 3.14135 D34 -3.14155 0.00000 -0.00022 0.00000 -0.00021 3.14143 D35 0.00547 0.00001 -0.00015 0.00034 0.00020 0.00567 D36 0.00741 0.00001 0.00030 0.00034 0.00064 0.00805 D37 -3.13627 0.00000 0.00016 -0.00006 0.00010 -3.13616 D38 -3.13961 0.00000 0.00023 0.00000 0.00023 -3.13937 D39 -0.00010 -0.00001 0.00009 -0.00039 -0.00030 -0.00040 D40 -0.00927 -0.00001 -0.00021 -0.00032 -0.00054 -0.00980 D41 -3.11691 0.00001 0.00052 0.00009 0.00061 -3.11630 D42 3.13440 0.00000 -0.00007 0.00007 0.00000 3.13440 D43 0.02676 0.00002 0.00066 0.00049 0.00115 0.02791 D44 3.10548 -0.00001 -0.00041 -0.00034 -0.00075 3.10473 D45 -0.03365 -0.00001 -0.00014 -0.00040 -0.00054 -0.03419 D46 0.02166 0.00000 -0.00006 0.00000 -0.00006 0.02160 D47 -3.11746 0.00000 0.00021 -0.00007 0.00015 -3.11732 D48 -3.10589 0.00000 0.00043 0.00032 0.00075 -3.10514 D49 0.02567 0.00001 0.00052 0.00047 0.00098 0.02666 D50 -0.02316 0.00000 0.00009 -0.00001 0.00008 -0.02308 D51 3.10840 0.00001 0.00017 0.00014 0.00032 3.10872 D52 -0.00899 0.00000 0.00007 0.00000 0.00007 -0.00892 D53 3.13683 0.00000 -0.00005 -0.00011 -0.00017 3.13666 D54 3.13012 0.00000 -0.00020 0.00006 -0.00014 3.12999 D55 -0.00724 -0.00001 -0.00033 -0.00005 -0.00038 -0.00762 D56 -0.00240 0.00000 -0.00011 0.00001 -0.00010 -0.00250 D57 3.14073 0.00000 -0.00015 0.00016 0.00000 3.14074 D58 3.13496 0.00000 0.00002 0.00012 0.00014 3.13510 D59 -0.00509 0.00001 -0.00003 0.00027 0.00024 -0.00485 D60 0.00095 0.00000 0.00013 -0.00002 0.00011 0.00106 D61 -3.12638 0.00000 -0.00007 -0.00002 -0.00009 -3.12647 D62 3.14100 0.00000 0.00018 -0.00017 0.00001 3.14101 D63 0.01367 -0.00001 -0.00002 -0.00017 -0.00019 0.01348 D64 0.01194 0.00000 -0.00012 0.00002 -0.00011 0.01183 D65 -3.11958 -0.00001 -0.00021 -0.00013 -0.00034 -3.11993 D66 3.13930 0.00000 0.00008 0.00002 0.00010 3.13940 D67 0.00778 0.00000 -0.00001 -0.00013 -0.00014 0.00764 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.017228 0.001800 NO RMS Displacement 0.004044 0.001200 NO Predicted change in Energy=-2.614786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158819 0.036772 0.025754 2 6 0 0.039649 -0.103330 1.546828 3 6 0 1.237932 -0.026677 2.419216 4 6 0 1.042572 -0.108108 3.806613 5 6 0 2.129925 -0.016047 4.670720 6 6 0 3.418796 0.164866 4.159547 7 6 0 3.615670 0.245966 2.779191 8 6 0 2.531164 0.156991 1.906784 9 1 0 2.702436 0.197984 0.835984 10 1 0 4.617793 0.381545 2.380031 11 1 0 4.267800 0.236933 4.835191 12 1 0 1.974629 -0.079576 5.744919 13 1 0 0.032846 -0.246045 4.183116 14 8 0 -1.085935 -0.311411 2.015857 15 6 0 0.833187 -1.203022 -0.526330 16 6 0 0.327523 -2.466280 -0.193140 17 6 0 0.906765 -3.617080 -0.726059 18 6 0 1.989365 -3.515758 -1.604813 19 6 0 2.488371 -2.258511 -1.950739 20 6 0 1.906356 -1.106247 -1.417715 21 1 0 2.282201 -0.124202 -1.702952 22 1 0 3.321286 -2.174066 -2.644880 23 1 0 2.440693 -4.414022 -2.019091 24 1 0 0.511954 -4.594660 -0.459425 25 1 0 -0.522315 -2.545213 0.482588 26 8 0 -1.130356 0.212341 -0.529784 27 1 0 -1.744047 -0.012344 0.202581 28 1 0 0.764550 0.922391 -0.212917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532155 0.000000 3 C 2.626247 1.484190 0.000000 4 C 3.885474 2.472348 1.403448 0.000000 5 C 5.046163 3.759731 2.421784 1.391939 0.000000 6 C 5.266128 4.279821 2.796714 2.417750 1.398290 7 C 4.424364 3.798507 2.420239 2.793169 2.419498 8 C 3.029975 2.530807 1.403128 2.428071 2.798264 9 H 2.674406 2.772458 2.168379 3.416646 3.883140 10 H 5.054101 4.678540 3.404650 3.880347 3.405117 11 H 6.328861 5.367158 3.884138 3.402811 2.159064 12 H 6.001629 4.622627 3.406732 2.150948 1.087224 13 H 4.168874 2.640156 2.147486 1.086429 2.165271 14 O 2.373006 1.237022 2.375738 2.789029 4.180586 15 C 1.515473 2.477299 3.197475 4.474044 5.486326 16 C 2.518262 2.948541 3.688484 4.697903 5.736675 17 C 3.804639 4.273680 4.784707 5.733799 6.602181 18 C 4.316262 5.037748 5.378769 6.464676 7.186798 19 C 3.821212 4.782679 5.063713 6.313610 7.000061 20 C 2.538500 3.644030 4.041572 5.388507 6.189311 21 H 2.742824 3.948487 4.253502 5.647322 6.376409 22 H 4.692684 5.712049 5.881897 7.147200 7.719740 23 H 5.403508 6.087927 6.355627 7.377971 8.012012 24 H 4.670146 4.941677 5.447943 6.213678 7.063988 25 H 2.709112 2.722352 3.632082 4.408797 5.565205 26 O 1.414715 2.404345 3.789791 4.860929 6.142217 27 H 1.911695 2.235363 3.715626 4.556694 5.913708 28 H 1.099179 2.162010 2.837771 4.158827 5.157017 6 7 8 9 10 6 C 0.000000 7 C 1.396682 0.000000 8 C 2.421342 1.394692 0.000000 9 H 3.400050 2.147639 1.085185 0.000000 10 H 2.156669 1.087180 2.151374 2.467056 0.000000 11 H 1.087427 2.156964 3.405565 4.294827 2.484194 12 H 2.158419 3.405075 3.885483 4.970350 4.303652 13 H 3.410874 3.879395 3.403780 4.304318 4.966560 14 O 5.011472 4.795669 3.648931 4.000417 5.757197 15 C 5.523942 4.557219 3.263863 2.704221 5.028024 16 C 5.951873 5.196436 4.018366 3.714514 5.756538 17 C 6.669525 5.877761 4.879974 4.496569 6.277621 18 C 6.986996 6.001244 5.110181 4.500872 6.162515 19 C 6.638829 5.469502 4.551589 3.721024 5.500900 20 C 5.916845 4.729086 3.610879 2.722852 4.897784 21 H 5.978655 4.690925 3.629221 2.593569 4.730911 22 H 7.195855 5.946744 5.174530 4.257465 5.784618 23 H 7.752320 6.791139 6.026179 5.430521 6.862179 24 H 7.241390 6.599496 5.679291 5.426392 7.048620 25 H 6.032985 5.494359 4.319024 4.248415 6.211836 26 O 6.533518 5.785776 4.398482 4.068884 6.444910 27 H 6.507221 5.952496 4.605475 4.496292 6.735684 28 H 5.170813 4.187976 2.863545 2.319560 4.675828 11 12 13 14 15 11 H 0.000000 12 H 2.487251 0.000000 13 H 4.311996 2.497491 0.000000 14 O 6.075509 4.829773 2.439868 0.000000 15 C 6.528090 6.472526 4.871882 3.307675 0.000000 16 C 6.936661 6.608318 4.916085 3.394259 1.400904 17 C 7.554965 7.451700 6.018938 4.734597 2.423423 18 C 7.794076 8.113330 6.929582 5.730145 2.801539 19 C 7.445970 8.014664 6.906794 5.683375 2.425414 20 C 6.817580 7.236162 5.968190 4.623309 1.398437 21 H 6.842540 7.454353 6.302399 5.020849 2.155907 22 H 7.915824 8.751520 7.820014 6.679487 3.409078 23 H 8.482387 8.904184 7.850932 6.749024 3.888821 24 H 8.092196 7.811484 6.379121 5.198702 3.407473 25 H 7.044906 6.325047 4.391843 2.767391 2.157957 26 O 7.610759 7.006999 4.875918 2.599341 2.420489 27 H 7.593782 6.674622 4.365389 1.952056 2.931068 28 H 6.182718 6.161496 4.607139 3.148650 2.149493 16 17 18 19 20 16 C 0.000000 17 C 1.394225 0.000000 18 C 2.419906 1.398033 0.000000 19 C 2.793133 2.418063 1.396189 0.000000 20 C 2.417021 2.789597 2.418189 1.396627 0.000000 21 H 3.403767 3.878962 3.405590 2.158513 1.089510 22 H 3.880597 3.405007 2.157752 1.087524 2.155967 23 H 3.404891 2.158700 1.087290 2.157121 3.404194 24 H 2.152888 1.087489 2.158399 3.404091 3.877074 25 H 1.088606 2.156849 3.407013 3.881689 3.402972 26 O 3.068183 4.341987 4.978661 4.606453 3.427640 27 H 3.235707 4.569825 5.429452 5.253134 4.140945 28 H 3.416794 4.570595 4.809856 4.013692 2.621190 21 22 23 24 25 21 H 0.000000 22 H 2.483720 0.000000 23 H 4.304372 2.486857 0.000000 24 H 4.966400 4.304397 2.487011 0.000000 25 H 4.301533 4.969112 4.304679 2.481398 0.000000 26 O 3.624242 5.475918 6.031058 5.080295 2.999785 27 H 4.455809 6.199892 6.467043 5.150283 2.826032 28 H 2.370406 4.694612 5.877842 5.528330 3.763512 26 27 28 26 O 0.000000 27 H 0.981559 0.000000 28 H 2.048230 2.709138 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.676051 1.269668 -0.928418 2 6 0 0.586750 1.395659 -0.069956 3 6 0 1.606449 0.317513 -0.044808 4 6 0 2.762695 0.529259 0.721954 5 6 0 3.761780 -0.439197 0.759538 6 6 0 3.619641 -1.622423 0.028109 7 6 0 2.469749 -1.835444 -0.735495 8 6 0 1.465169 -0.869019 -0.780303 9 1 0 0.567027 -1.058799 -1.359052 10 1 0 2.355525 -2.757103 -1.300700 11 1 0 4.400646 -2.378498 0.057740 12 1 0 4.656076 -0.271578 1.354681 13 1 0 2.854505 1.456519 1.280603 14 8 0 0.709263 2.413945 0.621643 15 6 0 -1.577831 0.216395 -0.316808 16 6 0 -1.919254 0.307322 1.038808 17 6 0 -2.782793 -0.626850 1.609324 18 6 0 -3.321307 -1.653774 0.828346 19 6 0 -2.994933 -1.740780 -0.526369 20 6 0 -2.131168 -0.803513 -1.097340 21 1 0 -1.892029 -0.858839 -2.158840 22 1 0 -3.422410 -2.529483 -1.141122 23 1 0 -3.993993 -2.382123 1.274667 24 1 0 -3.039861 -0.552838 2.663397 25 1 0 -1.508718 1.113113 1.644798 26 8 0 -1.323154 2.525953 -0.994929 27 1 0 -0.882989 3.063874 -0.301854 28 1 0 -0.396025 0.967673 -1.947525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286916 0.3845126 0.3146719 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5475846338 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000199 0.000325 Ang= -0.05 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. SCF Done: E(RHF) = -686.862660440 A.U. after 9 cycles NFock= 9 Conv=0.54D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10069928D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154183784 words. Actual scratch disk usage= 1138284648 words. GetIJB would need an additional 55138182 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058542084D+00 E2= -0.2898579233D+00 alpha-beta T2 = 0.5401645619D+00 E2= -0.1551765260D+01 beta-beta T2 = 0.1058542084D+00 E2= -0.2898579233D+00 ANorm= 0.1323583386D+01 E2 = -0.2131481106D+01 EUMP2 = -0.68899414154605D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.18D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=4.57D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=8.96D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.73D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=5.49D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.43D-11 Max=2.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.21D-11 Max=9.31D-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 0.000022358 -0.000042998 0.000001499 2 6 -0.000035729 0.000026179 -0.000051138 3 6 0.000054049 -0.000014779 -0.000021409 4 6 -0.000007306 0.000016872 0.000017136 5 6 0.000014622 -0.000023513 -0.000005855 6 6 -0.000010529 0.000027941 -0.000001100 7 6 -0.000021416 -0.000031268 0.000008034 8 6 0.000014433 0.000024731 0.000033933 9 1 -0.000006234 -0.000004374 -0.000015210 10 1 0.000001846 0.000011134 -0.000001491 11 1 0.000004304 -0.000009085 -0.000003888 12 1 -0.000003035 0.000005271 0.000001439 13 1 0.000009172 -0.000000831 -0.000002854 14 8 -0.000045088 -0.000005841 0.000004975 15 6 -0.000037710 -0.000020587 0.000035399 16 6 0.000024933 0.000018879 -0.000014425 17 6 0.000004743 0.000003781 -0.000011611 18 6 -0.000002373 0.000002986 0.000016951 19 6 -0.000004422 0.000011495 0.000003887 20 6 0.000002653 0.000002102 -0.000031333 21 1 0.000002461 -0.000000883 0.000009802 22 1 0.000002268 -0.000000089 0.000001378 23 1 -0.000006845 -0.000002291 -0.000006301 24 1 0.000002113 -0.000001123 0.000005049 25 1 -0.000002421 -0.000010570 0.000005094 26 8 0.000031615 0.000015839 0.000016443 27 1 -0.000012289 -0.000003350 0.000009416 28 1 0.000003828 0.000004367 -0.000003820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054049 RMS 0.000017994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046060 RMS 0.000011583 Search for a local minimum. Step number 13 out of a maximum of 152 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.47D-07 DEPred=-2.61D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.23D-02 DXMaxT set to 5.99D-01 ITU= 0 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00119 0.00308 0.00497 0.01452 0.01566 Eigenvalues --- 0.01689 0.01977 0.02024 0.02047 0.02052 Eigenvalues --- 0.02072 0.02074 0.02085 0.02087 0.02088 Eigenvalues --- 0.02096 0.02098 0.02102 0.02104 0.02106 Eigenvalues --- 0.02136 0.02166 0.03544 0.06823 0.07480 Eigenvalues --- 0.08192 0.15732 0.15785 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16048 0.16276 0.21588 0.21742 0.21962 Eigenvalues --- 0.22001 0.22005 0.22538 0.23481 0.23598 Eigenvalues --- 0.24097 0.25278 0.28448 0.30212 0.33073 Eigenvalues --- 0.33230 0.33742 0.35079 0.35136 0.35251 Eigenvalues --- 0.35276 0.35280 0.35283 0.35288 0.35300 Eigenvalues --- 0.35499 0.36294 0.40044 0.41399 0.41485 Eigenvalues --- 0.42072 0.43806 0.44983 0.45005 0.45429 Eigenvalues --- 0.45580 0.45691 0.45828 0.46201 0.46323 Eigenvalues --- 0.49598 0.54885 0.94129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.73722976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23033 -0.03774 -0.42307 0.24530 -0.01482 Iteration 1 RMS(Cart)= 0.00105988 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 -0.00004 -0.00016 -0.00004 -0.00019 2.89516 R2 2.86383 -0.00001 -0.00003 -0.00001 -0.00004 2.86379 R3 2.67342 -0.00003 0.00003 -0.00005 -0.00002 2.67340 R4 2.07715 0.00001 0.00000 0.00001 0.00001 2.07715 R5 2.80471 0.00005 0.00007 0.00007 0.00014 2.80485 R6 2.33763 0.00004 -0.00005 0.00006 0.00001 2.33764 R7 2.65213 0.00001 -0.00004 0.00004 0.00001 2.65214 R8 2.65153 -0.00001 0.00002 -0.00002 0.00000 2.65153 R9 2.63038 0.00000 0.00003 -0.00001 0.00002 2.63040 R10 2.05305 -0.00001 0.00001 -0.00003 -0.00002 2.05304 R11 2.64239 -0.00001 0.00000 -0.00002 -0.00002 2.64236 R12 2.05456 0.00000 -0.00001 0.00001 0.00000 2.05456 R13 2.63935 -0.00001 0.00003 -0.00003 -0.00001 2.63934 R14 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R15 2.63559 -0.00001 -0.00001 -0.00001 -0.00003 2.63556 R16 2.05447 0.00000 0.00000 0.00001 0.00001 2.05448 R17 2.05070 0.00001 0.00002 0.00002 0.00004 2.05074 R18 2.64733 -0.00002 -0.00001 -0.00003 -0.00003 2.64729 R19 2.64266 0.00001 0.00001 0.00003 0.00004 2.64271 R20 2.63470 0.00000 0.00001 0.00000 0.00001 2.63471 R21 2.05717 0.00001 0.00001 0.00001 0.00002 2.05718 R22 2.64190 -0.00001 0.00001 -0.00003 -0.00003 2.64187 R23 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R24 2.63842 0.00000 0.00000 0.00000 0.00001 2.63842 R25 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R26 2.63924 -0.00001 0.00001 -0.00004 -0.00003 2.63922 R27 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R28 2.05888 0.00000 -0.00001 0.00000 -0.00001 2.05886 R29 1.85488 0.00002 0.00000 0.00001 0.00001 1.85489 A1 1.89807 0.00003 0.00002 0.00014 0.00016 1.89824 A2 1.90743 -0.00003 0.00004 -0.00006 -0.00002 1.90741 A3 1.90933 0.00000 -0.00011 0.00003 -0.00008 1.90925 A4 1.94333 0.00001 0.00002 0.00012 0.00013 1.94346 A5 1.91221 -0.00001 -0.00005 -0.00003 -0.00008 1.91213 A6 1.89328 0.00000 0.00008 -0.00020 -0.00012 1.89316 A7 2.11299 -0.00003 -0.00019 -0.00004 -0.00023 2.11276 A8 2.05169 0.00000 0.00012 -0.00004 0.00008 2.05177 A9 2.11818 0.00003 0.00006 0.00009 0.00014 2.11832 A10 2.05520 0.00000 -0.00004 0.00005 0.00001 2.05521 A11 2.13676 0.00001 0.00002 -0.00001 0.00000 2.13676 A12 2.09085 -0.00001 0.00001 -0.00003 -0.00002 2.09082 A13 2.09569 0.00000 0.00003 0.00000 0.00002 2.09571 A14 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A15 2.11681 0.00000 -0.00003 0.00001 -0.00002 2.11679 A16 2.09632 0.00000 -0.00003 0.00002 -0.00002 2.09630 A17 2.09198 0.00000 0.00000 -0.00001 -0.00001 2.09197 A18 2.09487 0.00000 0.00004 -0.00001 0.00003 2.09489 A19 2.09294 0.00000 0.00000 -0.00001 -0.00001 2.09293 A20 2.09565 0.00001 0.00001 0.00003 0.00004 2.09569 A21 2.09458 0.00000 -0.00001 -0.00002 -0.00003 2.09455 A22 2.10006 0.00001 0.00002 0.00001 0.00003 2.10009 A23 2.09443 0.00000 -0.00002 0.00000 -0.00002 2.09441 A24 2.08869 -0.00001 0.00000 -0.00001 -0.00001 2.08868 A25 2.09047 0.00000 -0.00003 0.00002 -0.00001 2.09046 A26 2.10688 -0.00001 0.00002 -0.00007 -0.00005 2.10683 A27 2.08529 0.00001 -0.00001 0.00005 0.00004 2.08533 A28 2.08339 0.00005 0.00017 0.00013 0.00030 2.08369 A29 2.11424 -0.00004 -0.00020 -0.00010 -0.00030 2.11394 A30 2.08404 0.00000 0.00002 -0.00003 -0.00001 2.08403 A31 2.09836 0.00000 -0.00002 0.00001 -0.00001 2.09835 A32 2.08840 0.00001 0.00005 0.00004 0.00009 2.08850 A33 2.09642 -0.00001 -0.00003 -0.00005 -0.00009 2.09633 A34 2.09689 0.00000 0.00001 0.00000 0.00001 2.09690 A35 2.09144 0.00000 0.00000 -0.00001 -0.00001 2.09142 A36 2.09485 0.00000 -0.00001 0.00001 0.00000 2.09485 A37 2.09182 0.00000 0.00000 0.00000 0.00001 2.09182 A38 2.09562 0.00000 -0.00001 -0.00002 -0.00002 2.09560 A39 2.09575 0.00000 0.00000 0.00001 0.00001 2.09577 A40 2.09374 0.00000 -0.00001 -0.00001 -0.00002 2.09372 A41 2.09647 0.00000 0.00000 0.00000 0.00001 2.09647 A42 2.09290 0.00000 0.00001 0.00000 0.00001 2.09291 A43 2.10131 0.00000 0.00000 0.00002 0.00001 2.10133 A44 2.08746 0.00000 -0.00002 -0.00002 -0.00005 2.08741 A45 2.09437 0.00000 0.00003 0.00001 0.00003 2.09441 A46 1.82176 0.00001 -0.00003 0.00002 -0.00001 1.82175 D1 1.23305 -0.00001 -0.00063 0.00029 -0.00034 1.23271 D2 -1.88156 0.00000 -0.00039 0.00023 -0.00016 -1.88172 D3 -2.92540 0.00001 -0.00057 0.00048 -0.00009 -2.92549 D4 0.24317 0.00001 -0.00033 0.00042 0.00009 0.24326 D5 -0.85488 -0.00001 -0.00051 0.00022 -0.00029 -0.85517 D6 2.31369 0.00000 -0.00027 0.00016 -0.00011 2.31358 D7 0.91331 -0.00001 -0.00108 -0.00035 -0.00143 0.91188 D8 -2.28779 -0.00001 -0.00119 -0.00042 -0.00161 -2.28940 D9 -1.18940 0.00000 -0.00116 -0.00044 -0.00160 -1.19099 D10 1.89269 0.00000 -0.00126 -0.00051 -0.00177 1.89092 D11 2.99945 0.00000 -0.00123 -0.00025 -0.00148 2.99796 D12 -0.20165 0.00000 -0.00134 -0.00032 -0.00166 -0.20331 D13 -0.21972 -0.00001 0.00014 -0.00052 -0.00039 -0.22011 D14 1.87747 0.00001 0.00020 -0.00031 -0.00011 1.87736 D15 -2.30021 0.00000 0.00019 -0.00040 -0.00021 -2.30042 D16 3.09610 0.00000 0.00093 -0.00056 0.00037 3.09647 D17 -0.01575 0.00001 0.00137 -0.00061 0.00076 -0.01499 D18 -0.07350 0.00000 0.00068 -0.00049 0.00019 -0.07332 D19 3.09783 0.00001 0.00112 -0.00055 0.00058 3.09841 D20 -3.12032 0.00000 0.00013 -0.00016 -0.00004 -3.12036 D21 0.02425 0.00000 0.00035 -0.00005 0.00030 0.02455 D22 -0.00765 -0.00001 -0.00031 -0.00011 -0.00042 -0.00807 D23 3.13691 0.00000 -0.00008 0.00000 -0.00008 3.13683 D24 3.12083 0.00000 -0.00020 0.00017 -0.00003 3.12080 D25 -0.05630 0.00000 -0.00071 0.00019 -0.00053 -0.05682 D26 0.00957 0.00000 0.00025 0.00012 0.00037 0.00994 D27 3.11563 0.00000 -0.00026 0.00013 -0.00013 3.11550 D28 0.00591 0.00001 0.00038 0.00008 0.00046 0.00637 D29 -3.14159 0.00000 0.00013 -0.00009 0.00005 -3.14154 D30 -3.13874 0.00000 0.00015 -0.00003 0.00012 -3.13862 D31 -0.00305 0.00000 -0.00010 -0.00020 -0.00030 -0.00335 D32 -0.00608 -0.00001 -0.00040 -0.00006 -0.00046 -0.00654 D33 3.14135 0.00000 -0.00009 0.00010 0.00001 3.14136 D34 3.14143 0.00000 -0.00015 0.00011 -0.00004 3.14139 D35 0.00567 0.00001 0.00016 0.00027 0.00043 0.00610 D36 0.00805 0.00000 0.00034 0.00006 0.00041 0.00846 D37 -3.13616 0.00000 -0.00006 -0.00005 -0.00011 -3.13628 D38 -3.13937 0.00000 0.00004 -0.00010 -0.00006 -3.13943 D39 -0.00040 -0.00001 -0.00036 -0.00022 -0.00058 -0.00099 D40 -0.00980 0.00000 -0.00027 -0.00009 -0.00036 -0.01017 D41 -3.11630 0.00000 0.00023 -0.00011 0.00013 -3.11618 D42 3.13440 0.00000 0.00013 0.00002 0.00016 3.13456 D43 0.02791 0.00001 0.00063 0.00001 0.00064 0.02855 D44 3.10473 0.00000 -0.00022 -0.00005 -0.00027 3.10446 D45 -0.03419 0.00000 -0.00006 -0.00017 -0.00023 -0.03441 D46 0.02160 0.00000 -0.00011 0.00002 -0.00009 0.02151 D47 -3.11732 0.00000 0.00005 -0.00009 -0.00004 -3.11736 D48 -3.10514 0.00000 0.00022 0.00001 0.00024 -3.10490 D49 0.02666 0.00000 0.00031 0.00016 0.00046 0.02712 D50 -0.02308 0.00000 0.00013 -0.00005 0.00007 -0.02300 D51 3.10872 0.00000 0.00021 0.00009 0.00030 3.10902 D52 -0.00892 0.00000 0.00008 -0.00002 0.00006 -0.00886 D53 3.13666 0.00000 -0.00010 -0.00001 -0.00011 3.13655 D54 3.12999 0.00000 -0.00008 0.00010 0.00002 3.13000 D55 -0.00762 0.00000 -0.00026 0.00010 -0.00016 -0.00778 D56 -0.00250 0.00000 -0.00007 0.00005 -0.00002 -0.00252 D57 3.14074 0.00000 0.00006 0.00006 0.00012 3.14086 D58 3.13510 0.00000 0.00011 0.00004 0.00015 3.13525 D59 -0.00485 0.00000 0.00024 0.00005 0.00030 -0.00455 D60 0.00106 0.00000 0.00008 -0.00008 0.00000 0.00107 D61 -3.12647 0.00000 -0.00006 -0.00005 -0.00011 -3.12658 D62 3.14101 0.00000 -0.00005 -0.00009 -0.00014 3.14087 D63 0.01348 0.00000 -0.00019 -0.00006 -0.00025 0.01322 D64 0.01183 0.00000 -0.00011 0.00008 -0.00003 0.01180 D65 -3.11993 0.00000 -0.00019 -0.00006 -0.00025 -3.12018 D66 3.13940 0.00000 0.00003 0.00006 0.00008 3.13948 D67 0.00764 0.00000 -0.00005 -0.00009 -0.00014 0.00750 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-7.805201D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159189 0.036944 0.025663 2 6 0 0.039431 -0.102799 1.546621 3 6 0 1.237724 -0.026666 2.419166 4 6 0 1.042224 -0.108143 3.806544 5 6 0 2.129537 -0.016610 4.670773 6 6 0 3.418444 0.164374 4.159752 7 6 0 3.615452 0.245527 2.779422 8 6 0 2.531017 0.157025 1.906900 9 1 0 2.702388 0.197934 0.836090 10 1 0 4.617609 0.381270 2.380392 11 1 0 4.267449 0.236024 4.835440 12 1 0 1.974103 -0.080222 5.744948 13 1 0 0.032457 -0.246016 4.182936 14 8 0 -1.086372 -0.310300 2.015390 15 6 0 0.833395 -1.203041 -0.526134 16 6 0 0.328663 -2.466362 -0.191849 17 6 0 0.907826 -3.617130 -0.724933 18 6 0 1.989440 -3.515718 -1.604868 19 6 0 2.487556 -2.258406 -1.951854 20 6 0 1.905616 -1.106187 -1.418687 21 1 0 2.280861 -0.124093 -1.704517 22 1 0 3.319766 -2.173904 -2.646832 23 1 0 2.440611 -4.413972 -2.019342 24 1 0 0.513806 -4.594774 -0.457362 25 1 0 -0.520419 -2.545481 0.484821 26 8 0 -1.129704 0.213080 -0.530319 27 1 0 -1.743743 -0.011502 0.201792 28 1 0 0.765306 0.922338 -0.212881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532052 0.000000 3 C 2.626050 1.484263 0.000000 4 C 3.885339 2.472423 1.403452 0.000000 5 C 5.046007 3.759827 2.421811 1.391949 0.000000 6 C 5.265897 4.279903 2.796726 2.417736 1.398278 7 C 4.424076 3.798560 2.420221 2.793129 2.419477 8 C 3.029693 2.530872 1.403127 2.428058 2.798273 9 H 2.674054 2.772478 2.168366 3.416639 3.883166 10 H 5.053792 4.678591 3.404635 3.880311 3.405093 11 H 6.328616 5.367241 3.884150 3.402816 2.159076 12 H 6.001488 4.622707 3.406751 2.150951 1.087225 13 H 4.168818 2.640212 2.147480 1.086420 2.165262 14 O 2.372975 1.237025 2.375900 2.789268 4.180835 15 C 1.515452 2.477342 3.197207 4.473757 5.485932 16 C 2.518447 2.948282 3.687263 4.696543 5.734939 17 C 3.804748 4.273709 4.783892 5.732829 6.600755 18 C 4.316232 5.038099 5.378793 6.464686 7.186589 19 C 3.821059 4.783229 5.064440 6.314408 7.000929 20 C 2.538287 3.644515 4.042346 5.389302 6.190222 21 H 2.742434 3.948969 4.254690 5.648563 6.377992 22 H 4.692475 5.712716 5.883015 7.148470 7.721263 23 H 5.403479 6.088347 6.355764 7.378115 8.011941 24 H 4.670319 4.941541 5.446658 6.212083 7.061724 25 H 2.709541 2.721681 3.630040 4.406394 5.562342 26 O 1.414704 2.404232 3.789677 4.860949 6.142212 27 H 1.911680 2.235310 3.715659 4.556883 5.913892 28 H 1.099182 2.161861 2.837509 4.158647 5.156824 6 7 8 9 10 6 C 0.000000 7 C 1.396678 0.000000 8 C 2.421348 1.394678 0.000000 9 H 3.400087 2.147671 1.085207 0.000000 10 H 2.156655 1.087184 2.151359 2.467094 0.000000 11 H 1.087427 2.156942 3.405552 4.294842 2.484143 12 H 2.158424 3.405068 3.885493 4.970378 4.303642 13 H 3.410846 3.879346 3.403761 4.304300 4.966515 14 O 5.011683 4.795815 3.649063 4.000468 5.757333 15 C 5.523570 4.556851 3.263641 2.703982 5.027744 16 C 5.950122 5.194784 4.017122 3.713449 5.755041 17 C 6.668067 5.876382 4.879091 4.495770 6.276363 18 C 6.986843 6.001074 5.110270 4.500865 6.162474 19 C 6.639890 5.470539 4.552600 3.721879 5.502124 20 C 5.917935 4.730200 3.611974 2.723894 4.899024 21 H 5.980549 4.692916 3.630969 2.595394 4.733103 22 H 7.197699 5.948555 5.176082 4.258816 5.786734 23 H 7.752329 6.791121 6.026405 5.430625 6.862312 24 H 7.239072 6.597386 5.677893 5.425215 7.046635 25 H 6.030180 5.491844 4.317072 4.246904 6.209540 26 O 6.533360 5.785495 4.398188 4.068443 6.444543 27 H 6.507270 5.952413 4.605363 4.496029 6.735530 28 H 5.170452 4.187516 2.863025 2.318920 4.675261 11 12 13 14 15 11 H 0.000000 12 H 2.487299 0.000000 13 H 4.311993 2.497470 0.000000 14 O 6.075734 4.830015 2.440116 0.000000 15 C 6.527642 6.472125 4.871626 3.307844 0.000000 16 C 6.934736 6.606565 4.914918 3.394530 1.400886 17 C 7.553251 7.450236 6.018128 4.735116 2.423404 18 C 7.793745 8.113117 6.929604 5.730759 2.801533 19 C 7.446983 8.015539 6.907450 5.683933 2.425432 20 C 6.818643 7.237055 5.968819 4.623668 1.398460 21 H 6.844505 7.455907 6.303356 5.021019 2.155893 22 H 7.917717 8.753073 7.821054 6.680073 3.409102 23 H 8.482207 8.904112 7.851071 6.749725 3.888816 24 H 8.089512 7.809117 6.377755 5.199211 3.407451 25 H 7.041899 6.322110 4.389677 2.767486 2.158006 26 O 7.610595 7.007040 4.876080 2.599314 2.420573 27 H 7.593839 6.674854 4.365706 1.952064 2.931089 28 H 6.182360 6.161334 4.607095 3.148538 2.149418 16 17 18 19 20 16 C 0.000000 17 C 1.394229 0.000000 18 C 2.419908 1.398020 0.000000 19 C 2.793149 2.418059 1.396192 0.000000 20 C 2.417020 2.789572 2.418167 1.396613 0.000000 21 H 3.403743 3.878933 3.405581 2.158516 1.089503 22 H 3.880615 3.405004 2.157758 1.087524 2.155964 23 H 3.404884 2.158675 1.087291 2.157133 3.404180 24 H 2.152885 1.087490 2.158386 3.404088 3.877050 25 H 1.088615 2.156808 3.406986 3.881715 3.403022 26 O 3.069333 4.342800 4.978720 4.605820 3.426782 27 H 3.236690 4.570579 5.429569 5.252682 4.140304 28 H 3.416780 4.570479 4.809623 4.013390 2.620914 21 22 23 24 25 21 H 0.000000 22 H 2.483749 0.000000 23 H 4.304381 2.486878 0.000000 24 H 4.966374 4.304394 2.486975 0.000000 25 H 4.301569 4.969139 4.304624 2.481316 0.000000 26 O 3.622759 5.474953 6.031082 5.081526 3.001899 27 H 4.454675 6.199175 6.467148 5.151446 2.828017 28 H 2.370001 4.694262 5.877597 5.528250 3.763727 26 27 28 26 O 0.000000 27 H 0.981564 0.000000 28 H 2.048140 2.709121 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.675947 1.269947 -0.927814 2 6 0 0.586974 1.395930 -0.069710 3 6 0 1.606413 0.317430 -0.044819 4 6 0 2.762768 0.528686 0.721921 5 6 0 3.761572 -0.440083 0.759316 6 6 0 3.619276 -1.622895 0.027273 7 6 0 2.469283 -1.835420 -0.736309 8 6 0 1.464971 -0.868725 -0.780887 9 1 0 0.566667 -1.058162 -1.359538 10 1 0 2.354995 -2.756730 -1.302079 11 1 0 4.400019 -2.379249 0.056728 12 1 0 4.655919 -0.272831 1.354485 13 1 0 2.854756 1.455683 1.280960 14 8 0 0.709761 2.414202 0.621865 15 6 0 -1.577653 0.216598 -0.316275 16 6 0 -1.917712 0.305986 1.039767 17 6 0 -2.781451 -0.628272 1.609848 18 6 0 -3.321458 -1.653765 0.828046 19 6 0 -2.996408 -1.739268 -0.527087 20 6 0 -2.132469 -0.801916 -1.097619 21 1 0 -1.894138 -0.856146 -2.159351 22 1 0 -3.424969 -2.526912 -1.142442 23 1 0 -3.994383 -2.382097 1.274035 24 1 0 -3.037377 -0.555521 2.664289 25 1 0 -1.506045 1.110640 1.646516 26 8 0 -1.322950 2.526273 -0.994290 27 1 0 -0.882814 3.064098 -0.301115 28 1 0 -0.396071 0.968024 -1.946987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286482 0.3845142 0.3146895 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5494004354 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 -0.000078 0.000072 Ang= -0.03 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) = -686.862661600 A.U. after 8 cycles NFock= 8 Conv=0.65D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10059044D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154183784 words. Actual scratch disk usage= 1138284648 words. GetIJB would need an additional 55138182 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058538826D+00 E2= -0.2898577556D+00 alpha-beta T2 = 0.5401633307D+00 E2= -0.1551764533D+01 beta-beta T2 = 0.1058538826D+00 E2= -0.2898577556D+00 ANorm= 0.1323582674D+01 E2 = -0.2131480045D+01 EUMP2 = -0.68899414164513D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.19D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.51D-08 Max=4.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=8.95D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.72D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=5.50D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.42D-11 Max=2.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.21D-11 Max=9.32D-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 0.000003101 -0.000012731 -0.000010990 2 6 0.000015893 0.000005349 -0.000009820 3 6 0.000005553 -0.000000165 -0.000007919 4 6 0.000000103 0.000003751 0.000011290 5 6 -0.000000452 -0.000007664 -0.000006065 6 6 -0.000002443 0.000008470 -0.000002759 7 6 -0.000007481 -0.000006270 0.000003572 8 6 0.000004651 0.000000033 0.000011179 9 1 -0.000001762 0.000002591 -0.000002327 10 1 0.000000564 0.000002148 -0.000001790 11 1 0.000001405 -0.000004184 -0.000001168 12 1 -0.000001358 0.000003207 0.000001139 13 1 0.000001136 -0.000000760 -0.000000847 14 8 -0.000019438 -0.000001969 0.000017432 15 6 -0.000017348 -0.000001372 0.000011934 16 6 0.000005228 0.000011875 -0.000009357 17 6 0.000007069 0.000000009 -0.000002001 18 6 -0.000004025 -0.000000259 0.000004465 19 6 0.000000340 0.000007511 0.000005113 20 6 0.000003191 -0.000005187 -0.000011610 21 1 0.000000124 0.000000643 0.000001675 22 1 0.000000322 -0.000000222 -0.000000426 23 1 -0.000001561 -0.000001131 -0.000002049 24 1 -0.000000904 -0.000000069 0.000000771 25 1 -0.000000543 -0.000003032 0.000002569 26 8 0.000013829 0.000002591 0.000001307 27 1 -0.000010315 -0.000004006 0.000001887 28 1 0.000005121 0.000000843 -0.000005205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019438 RMS 0.000006493 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 0.000024625 RMS 0.000004152 Search for a local minimum. Step number 14 out of a maximum of 152 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -9.91D-08 DEPred=-7.81D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.54D-03 DXMaxT set to 5.99D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 0 0 0 DSYEVD-2 returned Info= 118 IAlg= 4 N= 78 NDim= 78 NE2= 408813 trying DSYEV. Eigenvalues --- 0.00126 0.00303 0.00440 0.01439 0.01570 Eigenvalues --- 0.01785 0.01924 0.02004 0.02032 0.02052 Eigenvalues --- 0.02066 0.02073 0.02084 0.02086 0.02090 Eigenvalues --- 0.02096 0.02098 0.02101 0.02105 0.02107 Eigenvalues --- 0.02128 0.02143 0.03532 0.06832 0.07285 Eigenvalues --- 0.08204 0.15642 0.15790 0.15877 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16007 Eigenvalues --- 0.16018 0.16194 0.21705 0.21909 0.21979 Eigenvalues --- 0.22007 0.22099 0.22376 0.22747 0.23509 Eigenvalues --- 0.23647 0.25442 0.28335 0.30788 0.33231 Eigenvalues --- 0.33525 0.34037 0.35084 0.35133 0.35252 Eigenvalues --- 0.35276 0.35280 0.35282 0.35283 0.35299 Eigenvalues --- 0.35505 0.36702 0.40086 0.41401 0.41465 Eigenvalues --- 0.41906 0.43482 0.44920 0.45011 0.45258 Eigenvalues --- 0.45437 0.45619 0.45733 0.46209 0.46263 Eigenvalues --- 0.49281 0.54553 0.91389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.50784508D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20766 -0.13316 -0.18603 0.14232 -0.03079 Iteration 1 RMS(Cart)= 0.00029864 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89516 0.00001 0.00000 0.00001 0.00001 2.89517 R2 2.86379 -0.00001 -0.00001 -0.00003 -0.00005 2.86374 R3 2.67340 0.00000 -0.00001 0.00000 -0.00002 2.67339 R4 2.07715 0.00000 0.00001 0.00001 0.00001 2.07717 R5 2.80485 0.00000 0.00003 -0.00002 0.00001 2.80486 R6 2.33764 0.00002 0.00001 0.00001 0.00002 2.33766 R7 2.65214 0.00001 0.00001 0.00001 0.00002 2.65216 R8 2.65153 -0.00001 0.00000 -0.00001 -0.00001 2.65152 R9 2.63040 -0.00001 0.00000 -0.00001 -0.00001 2.63039 R10 2.05304 0.00000 -0.00001 0.00000 0.00000 2.05303 R11 2.64236 0.00000 -0.00001 0.00000 0.00000 2.64236 R12 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R13 2.63934 0.00000 -0.00001 0.00000 -0.00001 2.63933 R14 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R15 2.63556 -0.00001 -0.00001 -0.00001 -0.00002 2.63554 R16 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R17 2.05074 0.00000 0.00000 0.00001 0.00001 2.05075 R18 2.64729 -0.00001 -0.00001 -0.00002 -0.00003 2.64726 R19 2.64271 0.00001 0.00001 0.00001 0.00002 2.64273 R20 2.63471 0.00000 0.00000 0.00000 0.00001 2.63472 R21 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R22 2.64187 -0.00001 -0.00001 0.00000 -0.00001 2.64186 R23 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R24 2.63842 0.00000 0.00000 0.00001 0.00001 2.63843 R25 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R26 2.63922 -0.00001 -0.00001 -0.00001 -0.00002 2.63920 R27 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R28 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R29 1.85489 0.00001 0.00001 0.00000 0.00001 1.85490 A1 1.89824 0.00001 0.00005 0.00000 0.00005 1.89829 A2 1.90741 0.00000 0.00003 -0.00002 0.00001 1.90743 A3 1.90925 0.00000 -0.00002 0.00003 0.00001 1.90926 A4 1.94346 0.00000 0.00003 -0.00002 0.00001 1.94347 A5 1.91213 -0.00001 -0.00004 -0.00003 -0.00007 1.91206 A6 1.89316 0.00000 -0.00006 0.00004 -0.00002 1.89314 A7 2.11276 0.00001 -0.00001 0.00001 0.00000 2.11276 A8 2.05177 0.00001 0.00002 0.00001 0.00003 2.05181 A9 2.11832 -0.00001 -0.00001 -0.00002 -0.00004 2.11829 A10 2.05521 0.00000 -0.00001 0.00000 -0.00001 2.05520 A11 2.13676 0.00001 0.00002 -0.00001 0.00002 2.13678 A12 2.09082 0.00000 -0.00001 0.00001 -0.00001 2.09082 A13 2.09571 0.00000 0.00001 -0.00001 0.00000 2.09571 A14 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11680 A16 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A17 2.09197 0.00000 -0.00001 0.00000 -0.00001 2.09197 A18 2.09489 0.00000 0.00001 0.00000 0.00001 2.09490 A19 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A20 2.09569 0.00000 0.00001 0.00000 0.00001 2.09570 A21 2.09455 0.00000 -0.00001 0.00000 -0.00001 2.09454 A22 2.10009 0.00000 0.00001 0.00000 0.00001 2.10009 A23 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A24 2.08868 0.00000 -0.00001 -0.00001 -0.00001 2.08867 A25 2.09046 0.00000 0.00000 0.00000 0.00000 2.09047 A26 2.10683 0.00000 -0.00002 0.00000 -0.00002 2.10682 A27 2.08533 0.00000 0.00001 0.00000 0.00001 2.08534 A28 2.08369 0.00001 0.00006 0.00002 0.00008 2.08377 A29 2.11394 -0.00001 -0.00006 -0.00002 -0.00007 2.11386 A30 2.08403 0.00000 -0.00001 0.00000 -0.00001 2.08402 A31 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A32 2.08850 0.00000 0.00002 0.00001 0.00003 2.08853 A33 2.09633 0.00000 -0.00002 -0.00001 -0.00003 2.09630 A34 2.09690 0.00000 0.00000 0.00000 0.00001 2.09691 A35 2.09142 0.00000 0.00000 -0.00001 -0.00001 2.09141 A36 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A37 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A38 2.09560 0.00000 -0.00001 0.00000 -0.00001 2.09559 A39 2.09577 0.00000 0.00001 0.00000 0.00001 2.09577 A40 2.09372 0.00000 -0.00001 0.00000 -0.00001 2.09371 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09648 A42 2.09291 0.00000 0.00000 0.00000 0.00001 2.09292 A43 2.10133 0.00000 0.00001 0.00000 0.00001 2.10133 A44 2.08741 0.00000 -0.00001 -0.00001 -0.00002 2.08740 A45 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A46 1.82175 0.00001 0.00003 0.00002 0.00004 1.82179 D1 1.23271 0.00000 -0.00027 0.00011 -0.00017 1.23255 D2 -1.88172 0.00000 -0.00023 0.00015 -0.00008 -1.88180 D3 -2.92549 0.00000 -0.00018 0.00007 -0.00011 -2.92560 D4 0.24326 0.00000 -0.00014 0.00011 -0.00003 0.24324 D5 -0.85517 0.00000 -0.00025 0.00012 -0.00013 -0.85529 D6 2.31358 0.00000 -0.00020 0.00016 -0.00004 2.31354 D7 0.91188 0.00000 -0.00011 -0.00015 -0.00025 0.91163 D8 -2.28940 0.00000 -0.00013 -0.00016 -0.00029 -2.28968 D9 -1.19099 0.00000 -0.00020 -0.00012 -0.00031 -1.19131 D10 1.89092 0.00000 -0.00022 -0.00013 -0.00034 1.89057 D11 2.99796 0.00000 -0.00012 -0.00013 -0.00025 2.99772 D12 -0.20331 0.00000 -0.00014 -0.00014 -0.00028 -0.20359 D13 -0.22011 -0.00001 0.00003 -0.00032 -0.00029 -0.22040 D14 1.87736 0.00000 0.00014 -0.00034 -0.00020 1.87715 D15 -2.30042 0.00000 0.00007 -0.00036 -0.00029 -2.30071 D16 3.09647 0.00000 0.00041 -0.00007 0.00034 3.09681 D17 -0.01499 0.00000 0.00046 -0.00009 0.00037 -0.01462 D18 -0.07332 0.00000 0.00037 -0.00012 0.00025 -0.07307 D19 3.09841 0.00000 0.00042 -0.00014 0.00028 3.09869 D20 -3.12036 0.00000 -0.00005 -0.00003 -0.00009 -3.12044 D21 0.02455 0.00000 0.00002 -0.00001 0.00002 0.02456 D22 -0.00807 0.00000 -0.00010 -0.00001 -0.00012 -0.00819 D23 3.13683 0.00000 -0.00002 0.00001 -0.00001 3.13682 D24 3.12080 0.00000 0.00003 0.00004 0.00007 3.12087 D25 -0.05682 0.00000 -0.00001 0.00005 0.00004 -0.05678 D26 0.00994 0.00000 0.00008 0.00002 0.00010 0.01004 D27 3.11550 0.00000 0.00004 0.00003 0.00007 3.11557 D28 0.00637 0.00000 0.00011 0.00001 0.00011 0.00648 D29 -3.14154 0.00000 0.00000 -0.00003 -0.00002 -3.14157 D30 -3.13862 0.00000 0.00003 -0.00002 0.00000 -3.13861 D31 -0.00335 0.00000 -0.00008 -0.00006 -0.00013 -0.00348 D32 -0.00654 0.00000 -0.00009 0.00000 -0.00009 -0.00663 D33 3.14136 0.00000 0.00002 0.00005 0.00007 3.14143 D34 3.14139 0.00000 0.00001 0.00003 0.00004 3.14143 D35 0.00610 0.00000 0.00012 0.00008 0.00020 0.00630 D36 0.00846 0.00000 0.00007 0.00001 0.00008 0.00854 D37 -3.13628 0.00000 -0.00005 0.00000 -0.00004 -3.13632 D38 -3.13943 0.00000 -0.00004 -0.00004 -0.00008 -3.13952 D39 -0.00099 0.00000 -0.00016 -0.00004 -0.00020 -0.00119 D40 -0.01017 0.00000 -0.00007 -0.00002 -0.00008 -0.01025 D41 -3.11618 0.00000 -0.00003 -0.00003 -0.00005 -3.11623 D42 3.13456 0.00000 0.00005 -0.00001 0.00004 3.13460 D43 0.02855 0.00000 0.00009 -0.00002 0.00007 0.02862 D44 3.10446 0.00000 -0.00003 0.00001 -0.00001 3.10444 D45 -0.03441 0.00000 -0.00004 -0.00003 -0.00007 -0.03449 D46 0.02151 0.00000 0.00000 0.00003 0.00002 0.02153 D47 -3.11736 0.00000 -0.00002 -0.00002 -0.00004 -3.11740 D48 -3.10490 0.00000 0.00001 -0.00001 0.00000 -3.10490 D49 0.02712 0.00000 0.00007 0.00001 0.00008 0.02720 D50 -0.02300 0.00000 0.00000 -0.00002 -0.00003 -0.02303 D51 3.10902 0.00000 0.00005 0.00000 0.00005 3.10907 D52 -0.00886 0.00000 0.00001 -0.00004 -0.00003 -0.00889 D53 3.13655 0.00000 -0.00002 0.00001 -0.00002 3.13653 D54 3.13000 0.00000 0.00002 0.00001 0.00003 3.13003 D55 -0.00778 0.00000 -0.00001 0.00006 0.00004 -0.00773 D56 -0.00252 0.00000 0.00000 0.00004 0.00004 -0.00248 D57 3.14086 0.00000 0.00005 0.00003 0.00008 3.14093 D58 3.13525 0.00000 0.00003 0.00000 0.00003 3.13528 D59 -0.00455 0.00000 0.00008 -0.00002 0.00006 -0.00449 D60 0.00107 0.00000 -0.00001 -0.00004 -0.00005 0.00102 D61 -3.12658 0.00000 -0.00002 0.00000 -0.00002 -3.12660 D62 3.14087 0.00000 -0.00006 -0.00002 -0.00008 3.14079 D63 0.01322 0.00000 -0.00006 0.00001 -0.00005 0.01317 D64 0.01180 0.00000 0.00001 0.00003 0.00004 0.01184 D65 -3.12018 0.00000 -0.00005 0.00001 -0.00004 -3.12022 D66 3.13948 0.00000 0.00002 -0.00001 0.00001 3.13949 D67 0.00750 0.00000 -0.00004 -0.00003 -0.00006 0.00743 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-7.751649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5155 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4147 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4843 -DE/DX = 0.0 ! ! R6 R(2,14) 1.237 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3947 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0872 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3985 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3942 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0886 -DE/DX = 0.0 ! ! R22 R(17,18) 1.398 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0875 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3962 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0873 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3966 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0895 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9816 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.761 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.2867 -DE/DX = 0.0 ! ! A3 A(2,1,28) 109.3917 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.3521 -DE/DX = 0.0 ! ! A5 A(15,1,28) 109.5569 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.4701 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0523 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.5579 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.371 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.755 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4272 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.7953 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0752 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6412 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2834 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1091 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8613 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0286 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.916 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0741 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0089 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.3261 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0008 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6728 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.7748 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7127 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4806 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.3867 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.1196 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.4063 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.2268 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.6622 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.1109 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.1437 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8298 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0262 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.8526 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0688 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0785 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9611 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1192 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.9149 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3971 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.0007 -DE/DX = 0.0 ! ! A46 A(1,26,27) 104.3786 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 70.6293 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -107.8149 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -167.618 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 13.9379 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -48.9974 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 132.5584 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 52.2468 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -131.1727 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -68.2389 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 108.3415 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 171.7706 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -11.6489 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -12.6114 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 107.5645 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -131.8044 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.4147 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -0.8588 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -4.2008 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 177.5257 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.7832 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 1.4064 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.4625 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7271 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.8088 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -3.2556 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.5694 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 178.505 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3651 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.997 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.8296 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.1917 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.3745 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.9867 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.9883 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.3495 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.4847 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.6955 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.8763 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0564 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.5825 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -178.5437 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.597 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 1.6358 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.8722 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.9718 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 1.2325 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -178.6114 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.8978 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.5538 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -1.318 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.1336 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.5074 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.711 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 179.3359 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.4457 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1443 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.958 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.6368 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.2609 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.0611 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.14 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9588 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.7577 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.6763 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -178.7732 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.879 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 0.4296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159189 0.036944 0.025663 2 6 0 0.039431 -0.102799 1.546621 3 6 0 1.237724 -0.026666 2.419166 4 6 0 1.042224 -0.108143 3.806544 5 6 0 2.129537 -0.016610 4.670773 6 6 0 3.418444 0.164374 4.159752 7 6 0 3.615452 0.245527 2.779422 8 6 0 2.531017 0.157025 1.906900 9 1 0 2.702388 0.197934 0.836090 10 1 0 4.617609 0.381270 2.380392 11 1 0 4.267449 0.236024 4.835440 12 1 0 1.974103 -0.080222 5.744948 13 1 0 0.032457 -0.246016 4.182936 14 8 0 -1.086372 -0.310300 2.015390 15 6 0 0.833395 -1.203041 -0.526134 16 6 0 0.328663 -2.466362 -0.191849 17 6 0 0.907826 -3.617130 -0.724933 18 6 0 1.989440 -3.515718 -1.604868 19 6 0 2.487556 -2.258406 -1.951854 20 6 0 1.905616 -1.106187 -1.418687 21 1 0 2.280861 -0.124093 -1.704517 22 1 0 3.319766 -2.173904 -2.646832 23 1 0 2.440611 -4.413972 -2.019342 24 1 0 0.513806 -4.594774 -0.457362 25 1 0 -0.520419 -2.545481 0.484821 26 8 0 -1.129704 0.213080 -0.530319 27 1 0 -1.743743 -0.011502 0.201792 28 1 0 0.765306 0.922338 -0.212881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532052 0.000000 3 C 2.626050 1.484263 0.000000 4 C 3.885339 2.472423 1.403452 0.000000 5 C 5.046007 3.759827 2.421811 1.391949 0.000000 6 C 5.265897 4.279903 2.796726 2.417736 1.398278 7 C 4.424076 3.798560 2.420221 2.793129 2.419477 8 C 3.029693 2.530872 1.403127 2.428058 2.798273 9 H 2.674054 2.772478 2.168366 3.416639 3.883166 10 H 5.053792 4.678591 3.404635 3.880311 3.405093 11 H 6.328616 5.367241 3.884150 3.402816 2.159076 12 H 6.001488 4.622707 3.406751 2.150951 1.087225 13 H 4.168818 2.640212 2.147480 1.086420 2.165262 14 O 2.372975 1.237025 2.375900 2.789268 4.180835 15 C 1.515452 2.477342 3.197207 4.473757 5.485932 16 C 2.518447 2.948282 3.687263 4.696543 5.734939 17 C 3.804748 4.273709 4.783892 5.732829 6.600755 18 C 4.316232 5.038099 5.378793 6.464686 7.186589 19 C 3.821059 4.783229 5.064440 6.314408 7.000929 20 C 2.538287 3.644515 4.042346 5.389302 6.190222 21 H 2.742434 3.948969 4.254690 5.648563 6.377992 22 H 4.692475 5.712716 5.883015 7.148470 7.721263 23 H 5.403479 6.088347 6.355764 7.378115 8.011941 24 H 4.670319 4.941541 5.446658 6.212083 7.061724 25 H 2.709541 2.721681 3.630040 4.406394 5.562342 26 O 1.414704 2.404232 3.789677 4.860949 6.142212 27 H 1.911680 2.235310 3.715659 4.556883 5.913892 28 H 1.099182 2.161861 2.837509 4.158647 5.156824 6 7 8 9 10 6 C 0.000000 7 C 1.396678 0.000000 8 C 2.421348 1.394678 0.000000 9 H 3.400087 2.147671 1.085207 0.000000 10 H 2.156655 1.087184 2.151359 2.467094 0.000000 11 H 1.087427 2.156942 3.405552 4.294842 2.484143 12 H 2.158424 3.405068 3.885493 4.970378 4.303642 13 H 3.410846 3.879346 3.403761 4.304300 4.966515 14 O 5.011683 4.795815 3.649063 4.000468 5.757333 15 C 5.523570 4.556851 3.263641 2.703982 5.027744 16 C 5.950122 5.194784 4.017122 3.713449 5.755041 17 C 6.668067 5.876382 4.879091 4.495770 6.276363 18 C 6.986843 6.001074 5.110270 4.500865 6.162474 19 C 6.639890 5.470539 4.552600 3.721879 5.502124 20 C 5.917935 4.730200 3.611974 2.723894 4.899024 21 H 5.980549 4.692916 3.630969 2.595394 4.733103 22 H 7.197699 5.948555 5.176082 4.258816 5.786734 23 H 7.752329 6.791121 6.026405 5.430625 6.862312 24 H 7.239072 6.597386 5.677893 5.425215 7.046635 25 H 6.030180 5.491844 4.317072 4.246904 6.209540 26 O 6.533360 5.785495 4.398188 4.068443 6.444543 27 H 6.507270 5.952413 4.605363 4.496029 6.735530 28 H 5.170452 4.187516 2.863025 2.318920 4.675261 11 12 13 14 15 11 H 0.000000 12 H 2.487299 0.000000 13 H 4.311993 2.497470 0.000000 14 O 6.075734 4.830015 2.440116 0.000000 15 C 6.527642 6.472125 4.871626 3.307844 0.000000 16 C 6.934736 6.606565 4.914918 3.394530 1.400886 17 C 7.553251 7.450236 6.018128 4.735116 2.423404 18 C 7.793745 8.113117 6.929604 5.730759 2.801533 19 C 7.446983 8.015539 6.907450 5.683933 2.425432 20 C 6.818643 7.237055 5.968819 4.623668 1.398460 21 H 6.844505 7.455907 6.303356 5.021019 2.155893 22 H 7.917717 8.753073 7.821054 6.680073 3.409102 23 H 8.482207 8.904112 7.851071 6.749725 3.888816 24 H 8.089512 7.809117 6.377755 5.199211 3.407451 25 H 7.041899 6.322110 4.389677 2.767486 2.158006 26 O 7.610595 7.007040 4.876080 2.599314 2.420573 27 H 7.593839 6.674854 4.365706 1.952064 2.931089 28 H 6.182360 6.161334 4.607095 3.148538 2.149418 16 17 18 19 20 16 C 0.000000 17 C 1.394229 0.000000 18 C 2.419908 1.398020 0.000000 19 C 2.793149 2.418059 1.396192 0.000000 20 C 2.417020 2.789572 2.418167 1.396613 0.000000 21 H 3.403743 3.878933 3.405581 2.158516 1.089503 22 H 3.880615 3.405004 2.157758 1.087524 2.155964 23 H 3.404884 2.158675 1.087291 2.157133 3.404180 24 H 2.152885 1.087490 2.158386 3.404088 3.877050 25 H 1.088615 2.156808 3.406986 3.881715 3.403022 26 O 3.069333 4.342800 4.978720 4.605820 3.426782 27 H 3.236690 4.570579 5.429569 5.252682 4.140304 28 H 3.416780 4.570479 4.809623 4.013390 2.620914 21 22 23 24 25 21 H 0.000000 22 H 2.483749 0.000000 23 H 4.304381 2.486878 0.000000 24 H 4.966374 4.304394 2.486975 0.000000 25 H 4.301569 4.969139 4.304624 2.481316 0.000000 26 O 3.622759 5.474953 6.031082 5.081526 3.001899 27 H 4.454675 6.199175 6.467148 5.151446 2.828017 28 H 2.370001 4.694262 5.877597 5.528250 3.763727 26 27 28 26 O 0.000000 27 H 0.981564 0.000000 28 H 2.048140 2.709121 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.675947 1.269947 -0.927814 2 6 0 0.586974 1.395930 -0.069710 3 6 0 1.606413 0.317430 -0.044819 4 6 0 2.762768 0.528686 0.721921 5 6 0 3.761572 -0.440083 0.759316 6 6 0 3.619276 -1.622895 0.027273 7 6 0 2.469283 -1.835420 -0.736309 8 6 0 1.464971 -0.868725 -0.780887 9 1 0 0.566667 -1.058162 -1.359538 10 1 0 2.354995 -2.756730 -1.302079 11 1 0 4.400019 -2.379249 0.056728 12 1 0 4.655919 -0.272831 1.354485 13 1 0 2.854756 1.455683 1.280960 14 8 0 0.709761 2.414202 0.621865 15 6 0 -1.577653 0.216598 -0.316275 16 6 0 -1.917712 0.305986 1.039767 17 6 0 -2.781451 -0.628272 1.609848 18 6 0 -3.321458 -1.653765 0.828046 19 6 0 -2.996408 -1.739268 -0.527087 20 6 0 -2.132469 -0.801916 -1.097619 21 1 0 -1.894138 -0.856146 -2.159351 22 1 0 -3.424969 -2.526912 -1.142442 23 1 0 -3.994383 -2.382097 1.274035 24 1 0 -3.037377 -0.555521 2.664289 25 1 0 -1.506045 1.110640 1.646516 26 8 0 -1.322950 2.526273 -0.994290 27 1 0 -0.882814 3.064098 -0.301115 28 1 0 -0.396071 0.968024 -1.946987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286482 0.3845142 0.3146895 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57056 -20.55522 -11.35057 -11.30062 -11.26187 Alpha occ. eigenvalues -- -11.25993 -11.25735 -11.25531 -11.25119 -11.24949 Alpha occ. eigenvalues -- -11.24801 -11.24383 -11.24254 -11.24166 -11.24067 Alpha occ. eigenvalues -- -11.23947 -1.40266 -1.34564 -1.16868 -1.15549 Alpha occ. eigenvalues -- -1.06437 -1.03513 -1.02881 -1.01707 -0.95370 Alpha occ. eigenvalues -- -0.86909 -0.84049 -0.83300 -0.81030 -0.76540 Alpha occ. eigenvalues -- -0.73037 -0.70540 -0.69172 -0.66061 -0.65454 Alpha occ. eigenvalues -- -0.63816 -0.62718 -0.62070 -0.60351 -0.60153 Alpha occ. eigenvalues -- -0.58916 -0.57719 -0.54970 -0.53465 -0.51988 Alpha occ. eigenvalues -- -0.51400 -0.50772 -0.49940 -0.49882 -0.49269 Alpha occ. eigenvalues -- -0.44828 -0.42944 -0.35391 -0.34768 -0.33768 Alpha occ. eigenvalues -- -0.32986 Alpha virt. eigenvalues -- 0.07019 0.12549 0.13464 0.13827 0.20126 Alpha virt. eigenvalues -- 0.22813 0.23741 0.25829 0.27846 0.28717 Alpha virt. eigenvalues -- 0.29879 0.30514 0.30863 0.32657 0.33214 Alpha virt. eigenvalues -- 0.34077 0.35081 0.35514 0.36177 0.40730 Alpha virt. eigenvalues -- 0.43396 0.43491 0.44320 0.46481 0.46939 Alpha virt. eigenvalues -- 0.47131 0.49749 0.50894 0.51835 0.53492 Alpha virt. eigenvalues -- 0.55014 0.59725 0.65270 0.69524 0.71243 Alpha virt. eigenvalues -- 0.72162 0.73114 0.74250 0.75408 0.76145 Alpha virt. eigenvalues -- 0.76619 0.77713 0.78647 0.79397 0.80318 Alpha virt. eigenvalues -- 0.80612 0.81448 0.82157 0.82483 0.82717 Alpha virt. eigenvalues -- 0.83231 0.83402 0.83758 0.86466 0.87237 Alpha virt. eigenvalues -- 0.87373 0.88831 0.90551 0.91380 0.93700 Alpha virt. eigenvalues -- 0.95105 0.97800 0.99990 1.01877 1.03488 Alpha virt. eigenvalues -- 1.05555 1.06964 1.08399 1.08644 1.09346 Alpha virt. eigenvalues -- 1.09955 1.10412 1.11095 1.11802 1.12611 Alpha virt. eigenvalues -- 1.12913 1.15383 1.15974 1.16630 1.18845 Alpha virt. eigenvalues -- 1.19657 1.20181 1.21617 1.22567 1.24450 Alpha virt. eigenvalues -- 1.27498 1.28181 1.28997 1.31375 1.32050 Alpha virt. eigenvalues -- 1.34498 1.35197 1.37883 1.38537 1.40449 Alpha virt. eigenvalues -- 1.41159 1.43157 1.44899 1.45781 1.48618 Alpha virt. eigenvalues -- 1.50354 1.53918 1.54833 1.58133 1.60914 Alpha virt. eigenvalues -- 1.62633 1.65006 1.67177 1.68613 1.69927 Alpha virt. eigenvalues -- 1.70699 1.71581 1.73293 1.74418 1.75433 Alpha virt. eigenvalues -- 1.75830 1.77166 1.78278 1.78723 1.81738 Alpha virt. eigenvalues -- 1.87119 1.91599 1.98829 2.01394 2.04411 Alpha virt. eigenvalues -- 2.05273 2.06833 2.08328 2.10031 2.11490 Alpha virt. eigenvalues -- 2.14694 2.14974 2.16360 2.18002 2.20754 Alpha virt. eigenvalues -- 2.22269 2.25224 2.25621 2.27950 2.29736 Alpha virt. eigenvalues -- 2.30201 2.32724 2.36471 2.37396 2.38588 Alpha virt. eigenvalues -- 2.39317 2.43726 2.44181 2.44594 2.45432 Alpha virt. eigenvalues -- 2.46451 2.47008 2.48351 2.50235 2.53642 Alpha virt. eigenvalues -- 2.58262 2.59470 2.61397 2.62099 2.63487 Alpha virt. eigenvalues -- 2.64814 2.66344 2.69433 2.71981 2.76878 Alpha virt. eigenvalues -- 2.82302 2.86834 2.88108 2.90155 2.92276 Alpha virt. eigenvalues -- 2.92652 2.94050 2.95153 2.98896 3.01221 Alpha virt. eigenvalues -- 3.01779 3.06929 3.08727 3.09015 3.10057 Alpha virt. eigenvalues -- 3.10481 3.11433 3.14515 3.20567 3.25249 Alpha virt. eigenvalues -- 3.29844 3.34129 3.36965 3.44329 3.53753 Alpha virt. eigenvalues -- 3.77977 3.78637 4.28271 4.47367 4.49772 Alpha virt. eigenvalues -- 4.51522 4.52626 4.54529 4.56521 4.60636 Alpha virt. eigenvalues -- 4.72993 4.75166 4.77542 4.81268 4.85002 Alpha virt. eigenvalues -- 4.99588 5.13283 5.14950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850286 0.355686 -0.094883 0.004537 0.000004 -0.000010 2 C 0.355686 4.515796 0.324608 -0.033512 0.002860 -0.000131 3 C -0.094883 0.324608 5.030497 0.529118 -0.042732 -0.029193 4 C 0.004537 -0.033512 0.529118 4.906005 0.530221 -0.042037 5 C 0.000004 0.002860 -0.042732 0.530221 4.932447 0.538973 6 C -0.000010 -0.000131 -0.029193 -0.042037 0.538973 4.878749 7 C -0.000033 0.002881 -0.034103 -0.033413 -0.042168 0.547057 8 C -0.000959 -0.028881 0.529611 -0.047300 -0.033788 -0.043856 9 H 0.000720 -0.003234 -0.030397 0.002439 0.000067 0.002273 10 H 0.000002 -0.000070 0.001604 0.000238 0.002316 -0.028587 11 H 0.000000 0.000004 0.000202 0.002194 -0.029088 0.380975 12 H 0.000001 -0.000078 0.001962 -0.028259 0.382654 -0.029730 13 H 0.000237 -0.004318 -0.025760 0.375138 -0.027708 0.002098 14 O -0.063647 0.509218 -0.079898 0.001402 0.000676 -0.000007 15 C 0.272186 -0.046482 0.008467 -0.000170 -0.000010 0.000005 16 C -0.038358 -0.007983 0.000670 -0.000148 0.000001 0.000001 17 C 0.002371 0.000123 -0.000126 -0.000005 0.000000 0.000000 18 C 0.000033 0.000014 0.000010 0.000000 0.000000 0.000000 19 C 0.003114 -0.000127 -0.000013 0.000000 0.000000 0.000000 20 C -0.034522 0.001216 0.000268 0.000013 -0.000001 0.000002 21 H -0.002744 0.000071 0.000035 0.000000 0.000000 0.000000 22 H -0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000090 -0.000007 -0.000001 0.000000 0.000000 0.000000 25 H -0.002104 0.002925 0.000028 -0.000017 0.000000 0.000000 26 O 0.259135 -0.031977 0.003563 -0.000024 0.000000 0.000000 27 H -0.036428 -0.013483 0.002045 -0.000068 -0.000001 0.000000 28 H 0.425641 -0.047048 0.003133 -0.000243 -0.000010 0.000002 7 8 9 10 11 12 1 C -0.000033 -0.000959 0.000720 0.000002 0.000000 0.000001 2 C 0.002881 -0.028881 -0.003234 -0.000070 0.000004 -0.000078 3 C -0.034103 0.529611 -0.030397 0.001604 0.000202 0.001962 4 C -0.033413 -0.047300 0.002439 0.000238 0.002194 -0.028259 5 C -0.042168 -0.033788 0.000067 0.002316 -0.029088 0.382654 6 C 0.547057 -0.043856 0.002273 -0.028587 0.380975 -0.029730 7 C 4.907930 0.540600 -0.024712 0.382707 -0.029067 0.002379 8 C 0.540600 4.928844 0.370299 -0.028662 0.002518 0.000183 9 H -0.024712 0.370299 0.445887 -0.001064 -0.000096 0.000009 10 H 0.382707 -0.028662 -0.001064 0.461212 -0.001319 -0.000098 11 H -0.029067 0.002518 -0.000096 -0.001319 0.459347 -0.001329 12 H 0.002379 0.000183 0.000009 -0.000098 -0.001329 0.460130 13 H 0.000024 0.002619 -0.000088 0.000009 -0.000084 -0.001046 14 O -0.000044 0.002302 0.000021 0.000000 0.000000 0.000000 15 C -0.000048 -0.005147 0.001680 -0.000004 0.000000 0.000000 16 C 0.000007 -0.000055 -0.000087 0.000000 0.000000 0.000000 17 C 0.000001 -0.000012 -0.000091 0.000000 0.000000 0.000000 18 C 0.000000 0.000040 -0.000032 0.000000 0.000000 0.000000 19 C -0.000002 -0.000170 0.000212 0.000000 0.000000 0.000000 20 C 0.000021 -0.004422 0.005076 -0.000008 0.000000 0.000000 21 H -0.000005 -0.000199 0.000369 0.000000 0.000000 0.000000 22 H 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000002 -0.000068 -0.000004 0.000000 0.000000 0.000000 26 O -0.000001 -0.000065 0.000047 0.000000 0.000000 0.000000 27 H 0.000000 -0.000059 -0.000004 0.000000 0.000000 0.000000 28 H 0.000025 -0.000798 -0.000013 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000237 -0.063647 0.272186 -0.038358 0.002371 0.000033 2 C -0.004318 0.509218 -0.046482 -0.007983 0.000123 0.000014 3 C -0.025760 -0.079898 0.008467 0.000670 -0.000126 0.000010 4 C 0.375138 0.001402 -0.000170 -0.000148 -0.000005 0.000000 5 C -0.027708 0.000676 -0.000010 0.000001 0.000000 0.000000 6 C 0.002098 -0.000007 0.000005 0.000001 0.000000 0.000000 7 C 0.000024 -0.000044 -0.000048 0.000007 0.000001 0.000000 8 C 0.002619 0.002302 -0.005147 -0.000055 -0.000012 0.000040 9 H -0.000088 0.000021 0.001680 -0.000087 -0.000091 -0.000032 10 H 0.000009 0.000000 -0.000004 0.000000 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001046 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.414411 0.008426 -0.000010 -0.000005 0.000000 0.000000 14 O 0.008426 8.219413 -0.006568 0.001232 0.000115 0.000000 15 C -0.000010 -0.006568 4.998160 0.515509 -0.038340 -0.032529 16 C -0.000005 0.001232 0.515509 4.957326 0.536215 -0.043901 17 C 0.000000 0.000115 -0.038340 0.536215 4.896489 0.545166 18 C 0.000000 0.000000 -0.032529 -0.043901 0.545166 4.896433 19 C 0.000000 0.000001 -0.038176 -0.035686 -0.040584 0.550139 20 C 0.000000 -0.000069 0.567395 -0.041184 -0.037095 -0.042341 21 H 0.000000 -0.000001 -0.034236 0.002546 0.000102 0.002385 22 H 0.000000 0.000000 0.002297 0.000180 0.002407 -0.029504 23 H 0.000000 0.000000 0.000177 0.002564 -0.029820 0.381998 24 H 0.000000 0.000000 0.001933 -0.029501 0.382149 -0.029510 25 H 0.000004 0.004615 -0.033312 0.373952 -0.022988 0.002152 26 O 0.000002 -0.017929 -0.075407 0.007285 0.000359 -0.000010 27 H -0.000009 0.032443 0.001891 0.001141 0.000030 0.000000 28 H -0.000008 0.002041 -0.072091 0.005832 0.000065 -0.000048 19 20 21 22 23 24 1 C 0.003114 -0.034522 -0.002744 -0.000089 0.000005 -0.000090 2 C -0.000127 0.001216 0.000071 0.000001 0.000000 -0.000007 3 C -0.000013 0.000268 0.000035 0.000000 0.000000 -0.000001 4 C 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 7 C -0.000002 0.000021 -0.000005 0.000000 0.000000 0.000000 8 C -0.000170 -0.004422 -0.000199 -0.000002 0.000000 0.000000 9 H 0.000212 0.005076 0.000369 0.000003 0.000000 0.000000 10 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000069 -0.000001 0.000000 0.000000 0.000000 15 C -0.038176 0.567395 -0.034236 0.002297 0.000177 0.001933 16 C -0.035686 -0.041184 0.002546 0.000180 0.002564 -0.029501 17 C -0.040584 -0.037095 0.000102 0.002407 -0.029820 0.382149 18 C 0.550139 -0.042341 0.002385 -0.029504 0.381998 -0.029510 19 C 4.896631 0.536851 -0.027210 0.381513 -0.030244 0.002440 20 C 0.536851 4.924367 0.380139 -0.029740 0.002521 0.000208 21 H -0.027210 0.380139 0.474817 -0.001406 -0.000102 0.000009 22 H 0.381513 -0.029740 -0.001406 0.470653 -0.001455 -0.000102 23 H -0.030244 0.002521 -0.000102 -0.001455 0.470511 -0.001424 24 H 0.002440 0.000208 0.000009 -0.000102 -0.001424 0.467073 25 H 0.000140 0.002310 -0.000104 0.000009 -0.000097 -0.001082 26 O 0.000024 -0.001235 0.000059 0.000001 0.000000 0.000001 27 H 0.000003 -0.000155 -0.000003 0.000000 0.000000 -0.000001 28 H 0.000377 -0.004354 0.002005 -0.000002 0.000000 0.000002 25 26 27 28 1 C -0.002104 0.259135 -0.036428 0.425641 2 C 0.002925 -0.031977 -0.013483 -0.047048 3 C 0.000028 0.003563 0.002045 0.003133 4 C -0.000017 -0.000024 -0.000068 -0.000243 5 C 0.000000 0.000000 -0.000001 -0.000010 6 C 0.000000 0.000000 0.000000 0.000002 7 C 0.000002 -0.000001 0.000000 0.000025 8 C -0.000068 -0.000065 -0.000059 -0.000798 9 H -0.000004 0.000047 -0.000004 -0.000013 10 H 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000004 0.000002 -0.000009 -0.000008 14 O 0.004615 -0.017929 0.032443 0.002041 15 C -0.033312 -0.075407 0.001891 -0.072091 16 C 0.373952 0.007285 0.001141 0.005832 17 C -0.022988 0.000359 0.000030 0.000065 18 C 0.002152 -0.000010 0.000000 -0.000048 19 C 0.000140 0.000024 0.000003 0.000377 20 C 0.002310 -0.001235 -0.000155 -0.004354 21 H -0.000104 0.000059 -0.000003 0.002005 22 H 0.000009 0.000001 0.000000 -0.000002 23 H -0.000097 0.000000 0.000000 0.000000 24 H -0.001082 0.000001 -0.000001 0.000002 25 H 0.443862 0.000728 0.000194 0.000077 26 O 0.000728 8.401525 0.251955 -0.038031 27 H 0.000194 0.251955 0.276991 0.004267 28 H 0.000077 -0.038031 0.004267 0.529773 Mulliken charges: 1 1 C 0.099913 2 C 0.501927 3 C -0.098716 4 C -0.166111 5 C -0.214715 6 C -0.176585 7 C -0.220038 8 C -0.182571 9 H 0.230720 10 H 0.211727 11 H 0.215742 12 H 0.213223 13 H 0.256066 14 O -0.613742 15 C 0.012830 16 C -0.207555 17 C -0.196532 18 C -0.200496 19 C -0.199234 20 C -0.225260 21 H 0.203474 22 H 0.205235 23 H 0.205367 24 H 0.207901 25 H 0.228779 26 O -0.760005 27 H 0.479250 28 H 0.189407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289320 2 C 0.501927 3 C -0.098716 4 C 0.089955 5 C -0.001492 6 C 0.039157 7 C -0.008311 8 C 0.048149 14 O -0.613742 15 C 0.012830 16 C 0.021224 17 C 0.011369 18 C 0.004871 19 C 0.006001 20 C -0.021786 26 O -0.280755 Electronic spatial extent (au): = 3652.3421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7656 Y= -4.0405 Z= 0.0287 Tot= 4.4095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1807 YY= -96.2188 ZZ= -89.4506 XY= 2.8699 XZ= -1.9989 YZ= 4.9419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4360 YY= -5.6021 ZZ= 1.1660 XY= 2.8699 XZ= -1.9989 YZ= 4.9419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.8732 YYY= -9.2580 ZZZ= 1.8391 XYY= 3.8945 XXY= -35.8198 XXZ= 28.6316 XZZ= -11.1546 YZZ= -1.7791 YYZ= -1.8201 XYZ= -4.7757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3067.1293 YYYY= -1201.0854 ZZZZ= -510.0892 XXXY= 13.8039 XXXZ= 52.7786 YYYX= -13.5363 YYYZ= 32.2259 ZZZX= -7.5159 ZZZY= 11.4233 XXYY= -667.0406 XXZZ= -597.8171 YYZZ= -302.8602 XXYZ= 14.9965 YYXZ= -30.2470 ZZXY= 24.2566 N-N= 1.013549400435D+03 E-N=-3.631873499527D+03 KE= 6.852931621341D+02 B after Tr= -0.020196 0.003968 0.001628 Rot= 0.999999 0.000576 -0.000906 -0.000908 Ang= 0.16 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,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,15,A23,1,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53205164 B2=1.48426308 B3=1.40345168 B4=1.39194878 B5=1.39827764 B6=1.39667786 B7=1.40312726 B8=1.0852071 B9=1.08718362 B10=1.08742682 B11=1.08722454 B12=1.08642048 B13=1.23702528 B14=1.51545232 B15=1.40088611 B16=1.39422914 B17=1.39801978 B18=1.3961922 B19=1.39661312 B20=1.08950332 B21=1.08752442 B22=1.08729133 B23=1.08749017 B24=1.08861504 B25=1.41470366 B26=0.98156351 B27=1.09918229 A1=121.05230777 A2=117.75504058 A3=120.07517788 A4=120.10906973 A5=119.91599436 A6=119.79532331 A7=120.7127204 A8=119.6728175 A9=120.07413526 A10=120.0286391 A11=121.28337242 A12=121.37098546 A13=108.76095991 A14=119.38674029 A15=120.22678391 A16=120.14365548 A17=119.85258108 A18=119.96112647 A19=120.00066383 A20=120.11916072 A21=120.06883366 A22=119.82980714 A23=119.66217117 A24=109.28671796 A25=104.37860853 A26=109.391691 D1=177.41471345 D2=-178.78320592 D3=0.36508555 D4=-0.37448608 D5=-0.4624775 D6=178.50501509 D7=179.5970058 D8=179.9867368 D9=179.98825657 D10=-179.82960701 D11=-4.20080842 D12=70.6292829 D13=52.24682464 D14=177.87216924 D15=-0.50740078 D16=-0.14432126 D17=0.06110127 D18=-178.7731652 D19=-179.13999936 D20=179.95795498 D21=179.71104556 D22=-1.97178625 D23=-167.6180015 D24=-12.61140056 D25=-48.99742714 1\1\GINC-COMPUTE-0-15\FOpt\RMP2-FC\6-31G(d)\C14H12O2\ZDANOVSKAIA\17-Ja n-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\R-Benzoin (Confo rmer 1)\\0,1\C,0.1625712062,0.0403561205,0.0244020709\C,0.0428126863,- 0.0993867062,1.5453596867\C,1.2411056769,-0.0232536659,2.4179045631\C, 1.0456054365,-0.1047313685,3.8052825429\C,2.1329186695,-0.0131983643,4 .6695122791\C,3.4218260832,0.1677858938,4.1584910233\C,3.6188343814,0. 2489393396,2.7781610304\C,2.5343990192,0.1604365744,1.9056386735\H,2.7 057694496,0.2013455516,0.8348291322\H,4.6209907876,0.3846816264,2.3791 312051\H,4.2708310346,0.2394359437,4.8341787897\H,1.9774846079,-0.0768 100507,5.7436868443\H,0.0358384688,-0.2426041901,4.1816749133\O,-1.082 9896097,-0.3068875635,2.014128425\C,0.8367769467,-1.1996286509,-0.5273 950931\C,0.3320448613,-2.4629501551,-0.1931105058\C,0.9112083741,-3.61 37178752,-0.7261941545\C,1.9928223275,-3.5123061972,-1.6061295152\C,2. 4909380823,-2.2549937263,-1.9531146712\C,1.9089980361,-1.10277528,-1.4 199480527\H,2.284242754,-0.1206805849,-1.7057782366\H,3.3231483246,-2. 1704916505,-2.6480930036\H,2.4439924808,-4.410559898,-2.0206029424\H,0 .5171875977,-4.5913621971,-0.4586234574\H,-0.5170369724,-2.5420694292, 0.4835599342\O,-1.1263224778,0.216491949,-0.5315796593\H,-1.7403614888 ,-0.0080898081,0.2005310278\H,0.7686874914,0.925749539,-0.2141419629\\ Version=EM64L-G09RevD.01\State=1-A\HF=-686.8626616\MP2=-688.9941416\RM SD=6.454e-09\RMSF=6.493e-06\Dipole=1.3693293,-0.2323668,0.5884376\PG=C 01 [X(C14H12O2)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 4 hours 9 minutes 58.8 seconds. File lengths (MBytes): RWF= 8811 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 12:51:17 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-13362/200543/Gau-22485.chk" ----------------------- R-Benzoin (Conformer 1) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1591892865,0.0369441247,0.0256631904 C,0,0.0394307666,-0.102798702,1.5466208063 C,0,1.2377237572,-0.0266656617,2.4191656827 C,0,1.0422235168,-0.1081433643,3.8065436624 C,0,2.1295367498,-0.0166103601,4.6707733986 C,0,3.4184441635,0.164373898,4.1597521428 C,0,3.6154524617,0.2455273438,2.7794221499 C,0,2.5310170995,0.1570245786,1.906899793 H,0,2.7023875299,0.1979335558,0.8360902518 H,0,4.6176088679,0.3812696306,2.3803923246 H,0,4.2674491149,0.2360239479,4.8354399092 H,0,1.9741026881,-0.0802220465,5.7449479638 H,0,0.0324565491,-0.2460161858,4.1829360328 O,0,-1.0863715295,-0.3102995593,2.0153895446 C,0,0.833395027,-1.2030406467,-0.5261339735 C,0,0.3286629416,-2.4663621509,-0.1918493863 C,0,0.9078264544,-3.617129871,-0.724933035 C,0,1.9894404078,-3.515718193,-1.6048683957 C,0,2.4875561626,-2.2584057221,-1.9518535517 C,0,1.9056161164,-1.1061872758,-1.4186869332 H,0,2.2808608342,-0.1240925807,-1.7045171171 H,0,3.3197664049,-2.1739036463,-2.646831884 H,0,2.4406105611,-4.4139718938,-2.0193418228 H,0,0.513805678,-4.5947741929,-0.4573623379 H,0,-0.5204188922,-2.545481425,0.4848210537 O,0,-1.1297043975,0.2130799532,-0.5303185398 H,0,-1.7437434085,-0.0115018039,0.2017921474 H,0,0.7653055716,0.9223375432,-0.2128808433 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5155 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4147 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4843 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.237 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4031 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3919 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3983 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3967 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3947 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3985 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3942 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.398 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0875 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3962 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0873 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3966 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0875 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0895 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9816 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.761 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 109.2867 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 109.3917 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 111.3521 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 109.5569 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 108.4701 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0523 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.5579 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.371 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.755 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.4272 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.7953 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0752 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.6412 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.2834 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1091 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.8613 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0286 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.916 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0741 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0089 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.3261 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0008 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.6728 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.7748 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.7127 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.4806 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.3867 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.1196 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.4063 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.2268 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.6622 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 120.1109 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.1437 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8298 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.0262 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.8526 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.0688 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0785 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.9611 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.1192 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.9149 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3971 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.0007 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 104.3786 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 70.6293 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -107.8149 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -167.618 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 13.9379 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -48.9974 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 132.5584 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 52.2468 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -131.1727 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -68.2389 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 108.3415 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 171.7706 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -11.6489 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -12.6114 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 107.5645 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -131.8044 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 177.4147 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -0.8588 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -4.2008 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 177.5257 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.7832 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 1.4064 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.4625 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.7271 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 178.8088 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -3.2556 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.5694 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 178.505 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.3651 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.997 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.8296 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.1917 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.3745 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.9867 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.9883 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.3495 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.4847 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.6955 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -179.8763 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.0564 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) -0.5825 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -178.5437 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 179.597 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 1.6358 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 177.8722 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -1.9718 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) 1.2325 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) -178.6114 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -177.8978 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 1.5538 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -1.318 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) 178.1336 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.5074 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.711 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) 179.3359 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) -0.4457 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.1443 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.958 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) 179.6368 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) -0.2609 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.0611 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.14 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9588 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.7577 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.6763 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -178.7732 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.879 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 0.4296 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 0.159189 0.036944 0.025663 2 6 0 0.039431 -0.102799 1.546621 3 6 0 1.237724 -0.026666 2.419166 4 6 0 1.042224 -0.108143 3.806544 5 6 0 2.129537 -0.016610 4.670773 6 6 0 3.418444 0.164374 4.159752 7 6 0 3.615452 0.245527 2.779422 8 6 0 2.531017 0.157025 1.906900 9 1 0 2.702388 0.197934 0.836090 10 1 0 4.617609 0.381270 2.380392 11 1 0 4.267449 0.236024 4.835440 12 1 0 1.974103 -0.080222 5.744948 13 1 0 0.032457 -0.246016 4.182936 14 8 0 -1.086372 -0.310300 2.015390 15 6 0 0.833395 -1.203041 -0.526134 16 6 0 0.328663 -2.466362 -0.191849 17 6 0 0.907826 -3.617130 -0.724933 18 6 0 1.989440 -3.515718 -1.604868 19 6 0 2.487556 -2.258406 -1.951854 20 6 0 1.905616 -1.106187 -1.418687 21 1 0 2.280861 -0.124093 -1.704517 22 1 0 3.319766 -2.173904 -2.646832 23 1 0 2.440611 -4.413972 -2.019342 24 1 0 0.513806 -4.594774 -0.457362 25 1 0 -0.520419 -2.545481 0.484821 26 8 0 -1.129704 0.213080 -0.530319 27 1 0 -1.743743 -0.011502 0.201792 28 1 0 0.765306 0.922338 -0.212881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532052 0.000000 3 C 2.626050 1.484263 0.000000 4 C 3.885339 2.472423 1.403452 0.000000 5 C 5.046007 3.759827 2.421811 1.391949 0.000000 6 C 5.265897 4.279903 2.796726 2.417736 1.398278 7 C 4.424076 3.798560 2.420221 2.793129 2.419477 8 C 3.029693 2.530872 1.403127 2.428058 2.798273 9 H 2.674054 2.772478 2.168366 3.416639 3.883166 10 H 5.053792 4.678591 3.404635 3.880311 3.405093 11 H 6.328616 5.367241 3.884150 3.402816 2.159076 12 H 6.001488 4.622707 3.406751 2.150951 1.087225 13 H 4.168818 2.640212 2.147480 1.086420 2.165262 14 O 2.372975 1.237025 2.375900 2.789268 4.180835 15 C 1.515452 2.477342 3.197207 4.473757 5.485932 16 C 2.518447 2.948282 3.687263 4.696543 5.734939 17 C 3.804748 4.273709 4.783892 5.732829 6.600755 18 C 4.316232 5.038099 5.378793 6.464686 7.186589 19 C 3.821059 4.783229 5.064440 6.314408 7.000929 20 C 2.538287 3.644515 4.042346 5.389302 6.190222 21 H 2.742434 3.948969 4.254690 5.648563 6.377992 22 H 4.692475 5.712716 5.883015 7.148470 7.721263 23 H 5.403479 6.088347 6.355764 7.378115 8.011941 24 H 4.670319 4.941541 5.446658 6.212083 7.061724 25 H 2.709541 2.721681 3.630040 4.406394 5.562342 26 O 1.414704 2.404232 3.789677 4.860949 6.142212 27 H 1.911680 2.235310 3.715659 4.556883 5.913892 28 H 1.099182 2.161861 2.837509 4.158647 5.156824 6 7 8 9 10 6 C 0.000000 7 C 1.396678 0.000000 8 C 2.421348 1.394678 0.000000 9 H 3.400087 2.147671 1.085207 0.000000 10 H 2.156655 1.087184 2.151359 2.467094 0.000000 11 H 1.087427 2.156942 3.405552 4.294842 2.484143 12 H 2.158424 3.405068 3.885493 4.970378 4.303642 13 H 3.410846 3.879346 3.403761 4.304300 4.966515 14 O 5.011683 4.795815 3.649063 4.000468 5.757333 15 C 5.523570 4.556851 3.263641 2.703982 5.027744 16 C 5.950122 5.194784 4.017122 3.713449 5.755041 17 C 6.668067 5.876382 4.879091 4.495770 6.276363 18 C 6.986843 6.001074 5.110270 4.500865 6.162474 19 C 6.639890 5.470539 4.552600 3.721879 5.502124 20 C 5.917935 4.730200 3.611974 2.723894 4.899024 21 H 5.980549 4.692916 3.630969 2.595394 4.733103 22 H 7.197699 5.948555 5.176082 4.258816 5.786734 23 H 7.752329 6.791121 6.026405 5.430625 6.862312 24 H 7.239072 6.597386 5.677893 5.425215 7.046635 25 H 6.030180 5.491844 4.317072 4.246904 6.209540 26 O 6.533360 5.785495 4.398188 4.068443 6.444543 27 H 6.507270 5.952413 4.605363 4.496029 6.735530 28 H 5.170452 4.187516 2.863025 2.318920 4.675261 11 12 13 14 15 11 H 0.000000 12 H 2.487299 0.000000 13 H 4.311993 2.497470 0.000000 14 O 6.075734 4.830015 2.440116 0.000000 15 C 6.527642 6.472125 4.871626 3.307844 0.000000 16 C 6.934736 6.606565 4.914918 3.394530 1.400886 17 C 7.553251 7.450236 6.018128 4.735116 2.423404 18 C 7.793745 8.113117 6.929604 5.730759 2.801533 19 C 7.446983 8.015539 6.907450 5.683933 2.425432 20 C 6.818643 7.237055 5.968819 4.623668 1.398460 21 H 6.844505 7.455907 6.303356 5.021019 2.155893 22 H 7.917717 8.753073 7.821054 6.680073 3.409102 23 H 8.482207 8.904112 7.851071 6.749725 3.888816 24 H 8.089512 7.809117 6.377755 5.199211 3.407451 25 H 7.041899 6.322110 4.389677 2.767486 2.158006 26 O 7.610595 7.007040 4.876080 2.599314 2.420573 27 H 7.593839 6.674854 4.365706 1.952064 2.931089 28 H 6.182360 6.161334 4.607095 3.148538 2.149418 16 17 18 19 20 16 C 0.000000 17 C 1.394229 0.000000 18 C 2.419908 1.398020 0.000000 19 C 2.793149 2.418059 1.396192 0.000000 20 C 2.417020 2.789572 2.418167 1.396613 0.000000 21 H 3.403743 3.878933 3.405581 2.158516 1.089503 22 H 3.880615 3.405004 2.157758 1.087524 2.155964 23 H 3.404884 2.158675 1.087291 2.157133 3.404180 24 H 2.152885 1.087490 2.158386 3.404088 3.877050 25 H 1.088615 2.156808 3.406986 3.881715 3.403022 26 O 3.069333 4.342800 4.978720 4.605820 3.426782 27 H 3.236690 4.570579 5.429569 5.252682 4.140304 28 H 3.416780 4.570479 4.809623 4.013390 2.620914 21 22 23 24 25 21 H 0.000000 22 H 2.483749 0.000000 23 H 4.304381 2.486878 0.000000 24 H 4.966374 4.304394 2.486975 0.000000 25 H 4.301569 4.969139 4.304624 2.481316 0.000000 26 O 3.622759 5.474953 6.031082 5.081526 3.001899 27 H 4.454675 6.199175 6.467148 5.151446 2.828017 28 H 2.370001 4.694262 5.877597 5.528250 3.763727 26 27 28 26 O 0.000000 27 H 0.981564 0.000000 28 H 2.048140 2.709121 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.675947 1.269947 -0.927814 2 6 0 0.586974 1.395930 -0.069710 3 6 0 1.606413 0.317430 -0.044819 4 6 0 2.762768 0.528686 0.721921 5 6 0 3.761572 -0.440083 0.759316 6 6 0 3.619276 -1.622895 0.027273 7 6 0 2.469283 -1.835420 -0.736309 8 6 0 1.464971 -0.868725 -0.780887 9 1 0 0.566667 -1.058162 -1.359538 10 1 0 2.354995 -2.756730 -1.302079 11 1 0 4.400019 -2.379249 0.056728 12 1 0 4.655919 -0.272831 1.354485 13 1 0 2.854756 1.455683 1.280960 14 8 0 0.709761 2.414202 0.621865 15 6 0 -1.577653 0.216598 -0.316275 16 6 0 -1.917712 0.305986 1.039767 17 6 0 -2.781451 -0.628272 1.609848 18 6 0 -3.321458 -1.653765 0.828046 19 6 0 -2.996408 -1.739268 -0.527087 20 6 0 -2.132469 -0.801916 -1.097619 21 1 0 -1.894138 -0.856146 -2.159351 22 1 0 -3.424969 -2.526912 -1.142442 23 1 0 -3.994383 -2.382097 1.274035 24 1 0 -3.037377 -0.555521 2.664289 25 1 0 -1.506045 1.110640 1.646516 26 8 0 -1.322950 2.526273 -0.994290 27 1 0 -0.882814 3.064098 -0.301115 28 1 0 -0.396071 0.968024 -1.946987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286482 0.3845142 0.3146895 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5494004354 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200543/Gau-22485.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) = -686.862661600 A.U. after 1 cycles NFock= 1 Conv=0.19D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10059043D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Permanent disk used for amplitudes= 168829024 words. Estimated scratch disk usage= 1211169528 words. Actual scratch disk usage= 1197604600 words. GetIJB would need an additional 204794684 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 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 = 0.1058538842D+00 E2= -0.2898577583D+00 alpha-beta T2 = 0.5401633387D+00 E2= -0.1551764546D+01 beta-beta T2 = 0.1058538842D+00 E2= -0.2898577583D+00 ANorm= 0.1323582679D+01 E2 = -0.2131480062D+01 EUMP2 = -0.68899414166285D+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=1111111111111111111111111111 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: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 87. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 5.33D+01 3.55D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 2.55D+00 1.70D-01. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 5.36D-02 2.46D-02. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 6.30D-04 3.14D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 4.84D-06 2.37D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 2.95D-08 1.38D-05. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 1.80D-10 9.30D-07. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 13 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 9.73D-13 5.93D-08. 3 vectors produced by pass 8 Test12= 1.34D-14 1.15D-09 XBig12= 5.38D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 604 with 87 vectors. PrRfSu: requested number of processors reduced to: 8 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 = 271351808 In DefCFB: NBatch= 1 ICI= 56 ICA=208 LFMax= 16 Large arrays: LIAPS= 3247276032 LIARS= 322882560 words. Semi-Direct transformation. ModeAB= 4 MOrb= 56 LenV= 31884597 LASXX= 438711658 LTotXX= 438711658 LenRXX= 883396570 LTotAB= 444684912 MaxLAS= 443608704 LenRXY= 0 NonZer= 1322108228 LenScr= 2006717440 LnRSAI= 443608704 LnScr1= 677068800 LExtra= 0 Total= 4010791514 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 16907435 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 56. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058538842D+00 E2= -0.2898577583D+00 alpha-beta T2 = 0.5401633387D+00 E2= -0.1551764546D+01 beta-beta T2 = 0.1058538842D+00 E2= -0.2898577583D+00 ANorm= 0.1871828575D+01 E2 = -0.2131480062D+01 EUMP2 = -0.68899414166285D+03 IDoAtm=1111111111111111111111111111 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=3.62D-03 Max=7.62D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.19D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.51D-08 Max=4.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=8.95D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.72D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=5.50D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.42D-11 Max=2.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.21D-11 Max=9.32D-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. 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 1199386118 words for in-memory AO integral storage. DD1Dir will call FoFJK 114 times, MxPair= 28 NAB= 1596 NAA= 0 NBB= 0 NumPrc= 8. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 28 IRICut= 35 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= 28 NMatS0= 0 NMatT0= 14 NMatD0= 28 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.67% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57056 -20.55522 -11.35057 -11.30062 -11.26187 Alpha occ. eigenvalues -- -11.25993 -11.25735 -11.25531 -11.25119 -11.24949 Alpha occ. eigenvalues -- -11.24801 -11.24383 -11.24254 -11.24166 -11.24067 Alpha occ. eigenvalues -- -11.23947 -1.40266 -1.34564 -1.16868 -1.15549 Alpha occ. eigenvalues -- -1.06437 -1.03513 -1.02881 -1.01707 -0.95370 Alpha occ. eigenvalues -- -0.86909 -0.84049 -0.83300 -0.81030 -0.76540 Alpha occ. eigenvalues -- -0.73037 -0.70540 -0.69172 -0.66061 -0.65454 Alpha occ. eigenvalues -- -0.63816 -0.62718 -0.62070 -0.60351 -0.60153 Alpha occ. eigenvalues -- -0.58916 -0.57719 -0.54970 -0.53465 -0.51988 Alpha occ. eigenvalues -- -0.51400 -0.50772 -0.49940 -0.49882 -0.49269 Alpha occ. eigenvalues -- -0.44828 -0.42944 -0.35391 -0.34768 -0.33768 Alpha occ. eigenvalues -- -0.32986 Alpha virt. eigenvalues -- 0.07019 0.12549 0.13464 0.13827 0.20126 Alpha virt. eigenvalues -- 0.22813 0.23741 0.25829 0.27846 0.28717 Alpha virt. eigenvalues -- 0.29879 0.30514 0.30863 0.32657 0.33214 Alpha virt. eigenvalues -- 0.34077 0.35081 0.35514 0.36177 0.40730 Alpha virt. eigenvalues -- 0.43396 0.43491 0.44320 0.46481 0.46939 Alpha virt. eigenvalues -- 0.47131 0.49749 0.50894 0.51835 0.53492 Alpha virt. eigenvalues -- 0.55014 0.59725 0.65270 0.69524 0.71243 Alpha virt. eigenvalues -- 0.72162 0.73114 0.74250 0.75408 0.76145 Alpha virt. eigenvalues -- 0.76619 0.77713 0.78647 0.79397 0.80318 Alpha virt. eigenvalues -- 0.80612 0.81448 0.82157 0.82483 0.82717 Alpha virt. eigenvalues -- 0.83231 0.83402 0.83758 0.86466 0.87237 Alpha virt. eigenvalues -- 0.87373 0.88831 0.90551 0.91380 0.93700 Alpha virt. eigenvalues -- 0.95105 0.97800 0.99990 1.01877 1.03488 Alpha virt. eigenvalues -- 1.05555 1.06964 1.08399 1.08644 1.09346 Alpha virt. eigenvalues -- 1.09955 1.10412 1.11096 1.11802 1.12611 Alpha virt. eigenvalues -- 1.12913 1.15383 1.15974 1.16630 1.18845 Alpha virt. eigenvalues -- 1.19657 1.20181 1.21617 1.22567 1.24450 Alpha virt. eigenvalues -- 1.27498 1.28181 1.28997 1.31375 1.32050 Alpha virt. eigenvalues -- 1.34498 1.35197 1.37883 1.38537 1.40449 Alpha virt. eigenvalues -- 1.41159 1.43157 1.44899 1.45781 1.48618 Alpha virt. eigenvalues -- 1.50354 1.53918 1.54833 1.58133 1.60914 Alpha virt. eigenvalues -- 1.62633 1.65006 1.67177 1.68613 1.69927 Alpha virt. eigenvalues -- 1.70699 1.71581 1.73293 1.74418 1.75433 Alpha virt. eigenvalues -- 1.75830 1.77166 1.78278 1.78723 1.81738 Alpha virt. eigenvalues -- 1.87119 1.91599 1.98829 2.01394 2.04411 Alpha virt. eigenvalues -- 2.05273 2.06833 2.08328 2.10031 2.11490 Alpha virt. eigenvalues -- 2.14694 2.14974 2.16360 2.18002 2.20754 Alpha virt. eigenvalues -- 2.22269 2.25224 2.25621 2.27950 2.29736 Alpha virt. eigenvalues -- 2.30201 2.32724 2.36471 2.37396 2.38588 Alpha virt. eigenvalues -- 2.39317 2.43726 2.44181 2.44594 2.45432 Alpha virt. eigenvalues -- 2.46451 2.47008 2.48351 2.50235 2.53642 Alpha virt. eigenvalues -- 2.58262 2.59470 2.61397 2.62099 2.63487 Alpha virt. eigenvalues -- 2.64814 2.66344 2.69433 2.71981 2.76878 Alpha virt. eigenvalues -- 2.82302 2.86834 2.88108 2.90155 2.92276 Alpha virt. eigenvalues -- 2.92652 2.94050 2.95153 2.98896 3.01221 Alpha virt. eigenvalues -- 3.01779 3.06929 3.08727 3.09015 3.10057 Alpha virt. eigenvalues -- 3.10481 3.11433 3.14515 3.20567 3.25249 Alpha virt. eigenvalues -- 3.29844 3.34129 3.36965 3.44329 3.53753 Alpha virt. eigenvalues -- 3.77977 3.78637 4.28271 4.47367 4.49772 Alpha virt. eigenvalues -- 4.51522 4.52626 4.54529 4.56521 4.60636 Alpha virt. eigenvalues -- 4.72993 4.75166 4.77542 4.81268 4.85002 Alpha virt. eigenvalues -- 4.99588 5.13283 5.14950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850286 0.355686 -0.094883 0.004537 0.000004 -0.000010 2 C 0.355686 4.515796 0.324608 -0.033512 0.002860 -0.000131 3 C -0.094883 0.324608 5.030496 0.529118 -0.042732 -0.029193 4 C 0.004537 -0.033512 0.529118 4.906005 0.530221 -0.042037 5 C 0.000004 0.002860 -0.042732 0.530221 4.932447 0.538973 6 C -0.000010 -0.000131 -0.029193 -0.042037 0.538973 4.878749 7 C -0.000033 0.002881 -0.034103 -0.033413 -0.042168 0.547057 8 C -0.000959 -0.028881 0.529611 -0.047300 -0.033788 -0.043856 9 H 0.000720 -0.003234 -0.030397 0.002439 0.000067 0.002273 10 H 0.000002 -0.000070 0.001604 0.000238 0.002316 -0.028587 11 H 0.000000 0.000004 0.000202 0.002194 -0.029088 0.380975 12 H 0.000001 -0.000078 0.001962 -0.028259 0.382654 -0.029730 13 H 0.000237 -0.004318 -0.025760 0.375138 -0.027708 0.002098 14 O -0.063648 0.509218 -0.079899 0.001402 0.000676 -0.000007 15 C 0.272185 -0.046482 0.008467 -0.000170 -0.000010 0.000005 16 C -0.038358 -0.007983 0.000670 -0.000148 0.000001 0.000001 17 C 0.002371 0.000123 -0.000126 -0.000005 0.000000 0.000000 18 C 0.000033 0.000014 0.000010 0.000000 0.000000 0.000000 19 C 0.003114 -0.000127 -0.000013 0.000000 0.000000 0.000000 20 C -0.034522 0.001216 0.000268 0.000013 -0.000001 0.000002 21 H -0.002744 0.000071 0.000035 0.000000 0.000000 0.000000 22 H -0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000090 -0.000007 -0.000001 0.000000 0.000000 0.000000 25 H -0.002104 0.002925 0.000028 -0.000017 0.000000 0.000000 26 O 0.259135 -0.031977 0.003563 -0.000024 0.000000 0.000000 27 H -0.036428 -0.013483 0.002045 -0.000068 -0.000001 0.000000 28 H 0.425641 -0.047048 0.003133 -0.000243 -0.000010 0.000002 7 8 9 10 11 12 1 C -0.000033 -0.000959 0.000720 0.000002 0.000000 0.000001 2 C 0.002881 -0.028881 -0.003234 -0.000070 0.000004 -0.000078 3 C -0.034103 0.529611 -0.030397 0.001604 0.000202 0.001962 4 C -0.033413 -0.047300 0.002439 0.000238 0.002194 -0.028259 5 C -0.042168 -0.033788 0.000067 0.002316 -0.029088 0.382654 6 C 0.547057 -0.043856 0.002273 -0.028587 0.380975 -0.029730 7 C 4.907930 0.540600 -0.024712 0.382707 -0.029067 0.002379 8 C 0.540600 4.928844 0.370299 -0.028662 0.002518 0.000183 9 H -0.024712 0.370299 0.445887 -0.001064 -0.000096 0.000009 10 H 0.382707 -0.028662 -0.001064 0.461212 -0.001319 -0.000098 11 H -0.029067 0.002518 -0.000096 -0.001319 0.459347 -0.001329 12 H 0.002379 0.000183 0.000009 -0.000098 -0.001329 0.460130 13 H 0.000024 0.002619 -0.000088 0.000009 -0.000084 -0.001046 14 O -0.000044 0.002302 0.000021 0.000000 0.000000 0.000000 15 C -0.000048 -0.005147 0.001680 -0.000004 0.000000 0.000000 16 C 0.000007 -0.000055 -0.000087 0.000000 0.000000 0.000000 17 C 0.000001 -0.000012 -0.000091 0.000000 0.000000 0.000000 18 C 0.000000 0.000040 -0.000032 0.000000 0.000000 0.000000 19 C -0.000002 -0.000170 0.000212 0.000000 0.000000 0.000000 20 C 0.000021 -0.004422 0.005076 -0.000008 0.000000 0.000000 21 H -0.000005 -0.000199 0.000369 0.000000 0.000000 0.000000 22 H 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000002 -0.000068 -0.000004 0.000000 0.000000 0.000000 26 O -0.000001 -0.000065 0.000047 0.000000 0.000000 0.000000 27 H 0.000000 -0.000059 -0.000004 0.000000 0.000000 0.000000 28 H 0.000025 -0.000798 -0.000013 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000237 -0.063648 0.272185 -0.038358 0.002371 0.000033 2 C -0.004318 0.509218 -0.046482 -0.007983 0.000123 0.000014 3 C -0.025760 -0.079899 0.008467 0.000670 -0.000126 0.000010 4 C 0.375138 0.001402 -0.000170 -0.000148 -0.000005 0.000000 5 C -0.027708 0.000676 -0.000010 0.000001 0.000000 0.000000 6 C 0.002098 -0.000007 0.000005 0.000001 0.000000 0.000000 7 C 0.000024 -0.000044 -0.000048 0.000007 0.000001 0.000000 8 C 0.002619 0.002302 -0.005147 -0.000055 -0.000012 0.000040 9 H -0.000088 0.000021 0.001680 -0.000087 -0.000091 -0.000032 10 H 0.000009 0.000000 -0.000004 0.000000 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001046 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.414411 0.008426 -0.000010 -0.000005 0.000000 0.000000 14 O 0.008426 8.219412 -0.006568 0.001232 0.000115 0.000000 15 C -0.000010 -0.006568 4.998160 0.515509 -0.038340 -0.032529 16 C -0.000005 0.001232 0.515509 4.957326 0.536215 -0.043901 17 C 0.000000 0.000115 -0.038340 0.536215 4.896489 0.545166 18 C 0.000000 0.000000 -0.032529 -0.043901 0.545166 4.896433 19 C 0.000000 0.000001 -0.038176 -0.035686 -0.040584 0.550139 20 C 0.000000 -0.000069 0.567395 -0.041184 -0.037095 -0.042342 21 H 0.000000 -0.000001 -0.034236 0.002546 0.000102 0.002385 22 H 0.000000 0.000000 0.002297 0.000180 0.002407 -0.029504 23 H 0.000000 0.000000 0.000177 0.002564 -0.029820 0.381998 24 H 0.000000 0.000000 0.001933 -0.029501 0.382149 -0.029510 25 H 0.000004 0.004615 -0.033312 0.373952 -0.022988 0.002152 26 O 0.000002 -0.017929 -0.075407 0.007285 0.000359 -0.000010 27 H -0.000009 0.032443 0.001891 0.001141 0.000030 0.000000 28 H -0.000008 0.002041 -0.072091 0.005832 0.000065 -0.000048 19 20 21 22 23 24 1 C 0.003114 -0.034522 -0.002744 -0.000089 0.000005 -0.000090 2 C -0.000127 0.001216 0.000071 0.000001 0.000000 -0.000007 3 C -0.000013 0.000268 0.000035 0.000000 0.000000 -0.000001 4 C 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 7 C -0.000002 0.000021 -0.000005 0.000000 0.000000 0.000000 8 C -0.000170 -0.004422 -0.000199 -0.000002 0.000000 0.000000 9 H 0.000212 0.005076 0.000369 0.000003 0.000000 0.000000 10 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000069 -0.000001 0.000000 0.000000 0.000000 15 C -0.038176 0.567395 -0.034236 0.002297 0.000177 0.001933 16 C -0.035686 -0.041184 0.002546 0.000180 0.002564 -0.029501 17 C -0.040584 -0.037095 0.000102 0.002407 -0.029820 0.382149 18 C 0.550139 -0.042342 0.002385 -0.029504 0.381998 -0.029510 19 C 4.896631 0.536851 -0.027210 0.381513 -0.030244 0.002440 20 C 0.536851 4.924367 0.380139 -0.029740 0.002521 0.000208 21 H -0.027210 0.380139 0.474817 -0.001406 -0.000102 0.000009 22 H 0.381513 -0.029740 -0.001406 0.470653 -0.001455 -0.000102 23 H -0.030244 0.002521 -0.000102 -0.001455 0.470511 -0.001424 24 H 0.002440 0.000208 0.000009 -0.000102 -0.001424 0.467074 25 H 0.000140 0.002310 -0.000104 0.000009 -0.000097 -0.001082 26 O 0.000024 -0.001235 0.000059 0.000001 0.000000 0.000001 27 H 0.000003 -0.000155 -0.000003 0.000000 0.000000 -0.000001 28 H 0.000377 -0.004354 0.002005 -0.000002 0.000000 0.000002 25 26 27 28 1 C -0.002104 0.259135 -0.036428 0.425641 2 C 0.002925 -0.031977 -0.013483 -0.047048 3 C 0.000028 0.003563 0.002045 0.003133 4 C -0.000017 -0.000024 -0.000068 -0.000243 5 C 0.000000 0.000000 -0.000001 -0.000010 6 C 0.000000 0.000000 0.000000 0.000002 7 C 0.000002 -0.000001 0.000000 0.000025 8 C -0.000068 -0.000065 -0.000059 -0.000798 9 H -0.000004 0.000047 -0.000004 -0.000013 10 H 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000004 0.000002 -0.000009 -0.000008 14 O 0.004615 -0.017929 0.032443 0.002041 15 C -0.033312 -0.075407 0.001891 -0.072091 16 C 0.373952 0.007285 0.001141 0.005832 17 C -0.022988 0.000359 0.000030 0.000065 18 C 0.002152 -0.000010 0.000000 -0.000048 19 C 0.000140 0.000024 0.000003 0.000377 20 C 0.002310 -0.001235 -0.000155 -0.004354 21 H -0.000104 0.000059 -0.000003 0.002005 22 H 0.000009 0.000001 0.000000 -0.000002 23 H -0.000097 0.000000 0.000000 0.000000 24 H -0.001082 0.000001 -0.000001 0.000002 25 H 0.443862 0.000728 0.000194 0.000077 26 O 0.000728 8.401525 0.251955 -0.038031 27 H 0.000194 0.251955 0.276991 0.004267 28 H 0.000077 -0.038031 0.004267 0.529773 Mulliken charges: 1 1 C 0.099913 2 C 0.501926 3 C -0.098716 4 C -0.166111 5 C -0.214715 6 C -0.176585 7 C -0.220038 8 C -0.182571 9 H 0.230720 10 H 0.211727 11 H 0.215742 12 H 0.213223 13 H 0.256066 14 O -0.613742 15 C 0.012830 16 C -0.207555 17 C -0.196532 18 C -0.200496 19 C -0.199234 20 C -0.225260 21 H 0.203474 22 H 0.205235 23 H 0.205367 24 H 0.207901 25 H 0.228779 26 O -0.760005 27 H 0.479250 28 H 0.189407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289320 2 C 0.501926 3 C -0.098716 4 C 0.089955 5 C -0.001492 6 C 0.039157 7 C -0.008311 8 C 0.048149 14 O -0.613742 15 C 0.012830 16 C 0.021224 17 C 0.011369 18 C 0.004871 19 C 0.006001 20 C -0.021786 26 O -0.280755 APT charges: 1 1 C 0.384280 2 C 0.816472 3 C -0.248290 4 C -0.029420 5 C -0.026749 6 C -0.019769 7 C -0.035848 8 C -0.046701 9 H 0.066972 10 H 0.035243 11 H 0.038052 12 H 0.032266 13 H 0.083421 14 O -0.630025 15 C -0.078263 16 C -0.085523 17 C -0.004505 18 C -0.031925 19 C -0.022000 20 C -0.058362 21 H 0.037954 22 H 0.028647 23 H 0.032122 24 H 0.028148 25 H 0.060228 26 O -0.651908 27 H 0.353619 28 H -0.028133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356147 2 C 0.816472 3 C -0.248290 4 C 0.054001 5 C 0.005516 6 C 0.018282 7 C -0.000605 8 C 0.020271 14 O -0.630025 15 C -0.078263 16 C -0.025295 17 C 0.023643 18 C 0.000197 19 C 0.006646 20 C -0.020408 26 O -0.298289 Electronic spatial extent (au): = 3652.3421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7656 Y= -4.0405 Z= 0.0287 Tot= 4.4095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1807 YY= -96.2188 ZZ= -89.4506 XY= 2.8699 XZ= -1.9990 YZ= 4.9419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4360 YY= -5.6021 ZZ= 1.1660 XY= 2.8699 XZ= -1.9990 YZ= 4.9419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.8733 YYY= -9.2580 ZZZ= 1.8391 XYY= 3.8945 XXY= -35.8198 XXZ= 28.6316 XZZ= -11.1546 YZZ= -1.7791 YYZ= -1.8201 XYZ= -4.7757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3067.1293 YYYY= -1201.0854 ZZZZ= -510.0892 XXXY= 13.8039 XXXZ= 52.7786 YYYX= -13.5363 YYYZ= 32.2259 ZZZX= -7.5159 ZZZY= 11.4233 XXYY= -667.0406 XXZZ= -597.8171 YYZZ= -302.8602 XXYZ= 14.9965 YYXZ= -30.2470 ZZXY= 24.2566 N-N= 1.013549400435D+03 E-N=-3.631873498613D+03 KE= 6.852931614162D+02 Exact polarizability: 153.001 5.903 143.355 6.294 19.887 114.930 Approx polarizability: 125.095 7.860 142.767 8.073 24.713 125.439 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 --- -0.6100 -0.4988 -0.0006 -0.0003 -0.0002 0.7058 Low frequencies --- 23.6155 36.2855 57.5989 Diagonal vibrational polarizability: 32.0339182 17.3694445 12.4234788 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 -- 23.6155 36.2855 57.5989 Red. masses -- 4.3416 4.4218 4.2354 Frc consts -- 0.0014 0.0034 0.0083 IR Inten -- 0.1144 0.1272 0.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 -0.01 0.04 -0.01 0.02 -0.08 -0.03 2 6 0.00 0.05 -0.06 0.01 0.06 -0.05 0.00 -0.04 -0.01 3 6 -0.04 0.01 -0.04 -0.02 0.03 -0.01 0.03 -0.01 0.00 4 6 -0.13 -0.10 0.13 0.00 0.04 -0.04 -0.04 -0.02 0.11 5 6 -0.17 -0.14 0.18 -0.04 0.01 0.02 -0.01 0.01 0.11 6 6 -0.11 -0.06 0.04 -0.10 -0.04 0.11 0.09 0.06 0.00 7 6 -0.01 0.05 -0.14 -0.12 -0.05 0.14 0.15 0.08 -0.10 8 6 0.02 0.09 -0.17 -0.08 -0.02 0.08 0.12 0.04 -0.10 9 1 0.10 0.18 -0.32 -0.10 -0.03 0.11 0.16 0.05 -0.17 10 1 0.03 0.11 -0.24 -0.16 -0.09 0.21 0.23 0.12 -0.18 11 1 -0.14 -0.09 0.08 -0.13 -0.07 0.16 0.12 0.09 0.00 12 1 -0.24 -0.23 0.32 -0.02 0.02 -0.01 -0.06 -0.01 0.19 13 1 -0.17 -0.15 0.23 0.05 0.08 -0.11 -0.12 -0.06 0.18 14 8 0.03 0.06 -0.09 0.05 0.09 -0.11 -0.06 -0.04 0.01 15 6 0.02 0.02 -0.01 0.02 0.01 -0.02 0.01 -0.05 0.01 16 6 0.03 0.04 -0.01 0.17 -0.14 0.03 0.12 -0.09 0.04 17 6 0.09 0.01 0.03 0.21 -0.18 0.02 0.07 -0.03 0.06 18 6 0.14 -0.04 0.07 0.10 -0.07 -0.03 -0.11 0.08 0.04 19 6 0.13 -0.06 0.06 -0.06 0.07 -0.08 -0.22 0.12 0.01 20 6 0.07 -0.03 0.03 -0.10 0.11 -0.07 -0.16 0.05 0.00 21 1 0.06 -0.05 0.03 -0.21 0.22 -0.10 -0.24 0.08 -0.02 22 1 0.17 -0.11 0.09 -0.15 0.16 -0.12 -0.36 0.20 0.00 23 1 0.19 -0.07 0.09 0.13 -0.11 -0.04 -0.16 0.13 0.05 24 1 0.09 0.03 0.03 0.34 -0.29 0.06 0.16 -0.06 0.08 25 1 -0.01 0.08 -0.03 0.26 -0.22 0.08 0.25 -0.17 0.06 26 8 -0.04 0.04 0.01 -0.05 0.02 0.02 0.02 -0.08 -0.12 27 1 0.01 0.05 -0.03 0.00 0.04 -0.02 -0.08 -0.08 -0.05 28 1 -0.06 0.06 -0.04 -0.02 0.06 -0.02 0.03 -0.12 -0.01 4 5 6 A A A Frequencies -- 93.8370 145.3871 158.6039 Red. masses -- 8.5961 5.0021 5.2271 Frc consts -- 0.0446 0.0623 0.0775 IR Inten -- 0.6736 0.1801 0.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.11 0.01 -0.01 0.02 -0.10 0.07 -0.03 2 6 -0.10 -0.05 0.08 -0.02 -0.01 0.07 -0.04 -0.11 -0.09 3 6 -0.08 -0.03 0.04 -0.12 -0.11 0.23 -0.04 -0.13 -0.08 4 6 -0.05 -0.01 -0.01 -0.09 -0.10 0.18 -0.09 -0.01 -0.04 5 6 -0.03 0.01 -0.05 0.02 0.00 -0.03 0.00 0.09 0.05 6 6 -0.05 0.00 -0.04 0.09 0.10 -0.20 0.14 0.05 0.09 7 6 -0.08 -0.02 0.01 0.01 0.04 -0.06 0.18 -0.07 0.05 8 6 -0.09 -0.03 0.04 -0.10 -0.07 0.16 0.08 -0.17 -0.04 9 1 -0.12 -0.05 0.09 -0.14 -0.10 0.24 0.12 -0.26 -0.07 10 1 -0.10 -0.03 0.03 0.05 0.09 -0.16 0.29 -0.11 0.08 11 1 -0.04 0.01 -0.07 0.20 0.20 -0.42 0.20 0.12 0.14 12 1 0.00 0.02 -0.10 0.06 0.02 -0.10 -0.05 0.20 0.09 13 1 -0.05 -0.01 0.00 -0.11 -0.13 0.24 -0.20 0.02 -0.07 14 8 -0.27 -0.19 0.32 0.12 0.13 -0.16 0.06 -0.14 -0.06 15 6 -0.03 0.10 -0.08 -0.06 0.04 0.01 -0.14 0.10 -0.06 16 6 0.08 0.09 -0.05 -0.06 0.01 0.01 -0.09 0.09 -0.05 17 6 0.21 0.02 0.03 0.00 -0.05 0.01 0.04 0.01 0.01 18 6 0.24 -0.04 0.09 0.05 -0.07 0.00 0.09 -0.05 0.04 19 6 0.10 0.00 0.05 0.02 -0.01 -0.01 -0.02 0.01 0.01 20 6 -0.03 0.07 -0.03 -0.04 0.05 0.00 -0.13 0.08 -0.04 21 1 -0.11 0.07 -0.05 -0.05 0.08 -0.01 -0.19 0.11 -0.06 22 1 0.11 -0.04 0.10 0.04 -0.02 -0.02 0.00 -0.02 0.03 23 1 0.36 -0.11 0.16 0.11 -0.12 0.00 0.21 -0.12 0.09 24 1 0.31 -0.01 0.06 0.01 -0.08 0.01 0.10 -0.02 0.02 25 1 0.10 0.10 -0.08 -0.09 0.02 0.02 -0.11 0.12 -0.08 26 8 0.16 0.09 -0.29 0.08 0.02 -0.11 0.01 0.14 0.18 27 1 -0.15 -0.02 -0.02 0.19 0.11 -0.25 0.20 0.05 0.13 28 1 0.11 -0.04 -0.06 0.08 -0.10 0.06 -0.19 0.15 -0.08 7 8 9 A A A Frequencies -- 189.1914 251.5118 309.8469 Red. masses -- 5.6228 4.5934 6.1084 Frc consts -- 0.1186 0.1712 0.3455 IR Inten -- 4.7983 6.3928 4.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.07 0.02 -0.04 -0.02 -0.05 -0.01 0.01 2 6 -0.03 -0.02 0.01 0.04 0.01 0.06 -0.02 0.04 -0.01 3 6 -0.09 -0.07 0.09 0.12 0.09 0.08 0.04 -0.01 0.01 4 6 -0.09 -0.04 0.08 0.17 0.01 0.06 0.07 -0.10 0.02 5 6 -0.02 0.03 -0.02 0.09 -0.09 0.01 0.08 -0.12 0.00 6 6 0.03 0.06 -0.08 -0.01 -0.07 -0.01 0.12 -0.11 -0.02 7 6 -0.02 -0.01 0.01 -0.03 0.05 -0.01 0.09 -0.07 0.02 8 6 -0.08 -0.07 0.10 0.05 0.13 0.05 0.08 -0.06 0.04 9 1 -0.10 -0.10 0.14 0.02 0.21 0.07 0.08 -0.09 0.05 10 1 0.01 0.00 -0.01 -0.11 0.08 -0.04 0.05 -0.06 0.01 11 1 0.10 0.13 -0.19 -0.07 -0.13 -0.03 0.13 -0.10 -0.05 12 1 0.00 0.07 -0.06 0.11 -0.18 0.00 0.07 -0.10 0.01 13 1 -0.12 -0.05 0.09 0.26 -0.02 0.09 0.12 -0.12 0.05 14 8 -0.05 -0.02 0.02 -0.02 0.06 0.00 -0.10 0.03 0.01 15 6 0.14 -0.10 -0.14 -0.10 -0.04 -0.17 0.02 0.08 0.10 16 6 0.21 0.01 -0.14 -0.11 0.07 -0.18 -0.06 0.14 0.07 17 6 0.13 0.16 -0.05 0.03 0.04 -0.03 0.00 0.05 0.00 18 6 0.00 0.18 0.01 0.08 -0.08 0.10 0.14 0.01 -0.06 19 6 0.00 0.03 0.02 -0.11 -0.06 0.05 0.07 0.13 -0.08 20 6 0.09 -0.11 -0.08 -0.22 -0.04 -0.10 0.01 0.20 -0.01 21 1 0.06 -0.20 -0.08 -0.32 -0.09 -0.12 0.03 0.32 -0.01 22 1 -0.10 0.02 0.09 -0.15 -0.10 0.12 0.09 0.15 -0.12 23 1 -0.10 0.31 0.06 0.24 -0.15 0.22 0.24 -0.09 -0.08 24 1 0.15 0.26 -0.06 0.12 0.10 -0.01 -0.07 -0.02 -0.01 25 1 0.27 0.05 -0.23 -0.13 0.15 -0.27 -0.12 0.16 0.08 26 8 -0.17 -0.07 0.21 -0.01 -0.05 0.09 -0.36 -0.16 -0.08 27 1 0.00 -0.04 0.09 0.10 -0.04 0.01 -0.41 0.05 -0.21 28 1 0.06 0.21 -0.12 0.10 0.06 -0.03 -0.06 -0.06 0.03 10 11 12 A A A Frequencies -- 359.5122 390.1951 393.1301 Red. masses -- 5.0876 3.7187 4.6667 Frc consts -- 0.3874 0.3336 0.4249 IR Inten -- 5.5212 6.2531 14.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.13 0.10 0.02 -0.07 -0.03 -0.01 0.11 0.05 2 6 0.03 -0.05 0.12 0.02 -0.04 -0.07 0.01 0.10 0.10 3 6 -0.07 -0.06 -0.02 0.03 0.02 -0.01 -0.05 -0.03 0.00 4 6 -0.08 0.09 -0.09 -0.09 -0.07 0.20 -0.09 -0.10 0.07 5 6 -0.09 0.12 0.00 0.08 0.09 -0.14 0.07 0.06 -0.13 6 6 -0.12 0.08 0.07 -0.02 0.03 -0.03 0.04 -0.03 0.04 7 6 -0.03 0.05 -0.06 -0.13 -0.07 0.16 -0.01 -0.08 0.12 8 6 -0.07 -0.01 -0.10 0.07 0.10 -0.14 0.09 0.03 -0.14 9 1 -0.05 -0.02 -0.12 0.14 0.22 -0.29 0.18 0.05 -0.30 10 1 0.07 0.04 -0.07 -0.21 -0.15 0.31 -0.04 -0.13 0.20 11 1 -0.14 0.07 0.16 -0.01 0.04 -0.06 0.04 -0.03 0.07 12 1 -0.10 0.14 0.00 0.16 0.14 -0.28 0.12 0.17 -0.23 13 1 -0.16 0.14 -0.18 -0.19 -0.16 0.36 -0.14 -0.15 0.16 14 8 0.20 -0.05 0.08 -0.10 -0.03 -0.07 0.22 0.05 0.14 15 6 0.07 -0.06 0.02 0.03 -0.01 0.05 -0.02 -0.01 -0.08 16 6 -0.07 0.10 -0.03 -0.05 0.06 0.03 0.04 -0.08 -0.06 17 6 0.00 0.06 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.02 18 6 0.14 -0.03 0.01 0.05 -0.01 -0.01 -0.06 -0.01 0.04 19 6 -0.03 0.08 -0.04 -0.03 0.06 -0.04 0.00 -0.08 0.06 20 6 -0.04 0.07 -0.05 0.04 0.02 0.02 -0.07 -0.04 -0.03 21 1 -0.06 0.13 -0.05 0.07 0.05 0.03 -0.13 -0.10 -0.04 22 1 -0.10 0.11 -0.04 -0.07 0.11 -0.07 0.05 -0.14 0.10 23 1 0.26 -0.12 0.04 0.07 -0.04 -0.03 -0.07 0.01 0.07 24 1 -0.04 0.06 -0.02 0.01 -0.05 0.01 -0.01 0.08 -0.02 25 1 -0.14 0.18 -0.09 -0.12 0.10 0.02 0.11 -0.12 -0.05 26 8 -0.01 -0.23 0.01 0.07 -0.05 0.08 -0.14 0.07 -0.14 27 1 0.21 0.03 -0.33 0.19 -0.10 0.04 -0.43 0.13 -0.01 28 1 0.28 -0.17 0.15 -0.08 -0.08 -0.05 0.13 0.14 0.08 13 14 15 A A A Frequencies -- 396.6255 412.3238 460.0816 Red. masses -- 3.3123 3.4227 1.4457 Frc consts -- 0.3070 0.3428 0.1803 IR Inten -- 1.4209 14.7260 54.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 -0.04 -0.02 0.02 0.01 0.00 0.02 2 6 0.04 -0.01 -0.06 -0.10 -0.07 0.10 0.00 0.01 0.00 3 6 0.04 0.03 -0.04 -0.11 -0.09 0.19 -0.05 -0.04 0.05 4 6 -0.01 0.01 0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 5 6 -0.02 0.01 0.03 0.07 0.03 -0.11 0.01 0.02 -0.04 6 6 0.00 0.05 -0.04 -0.06 -0.11 0.15 -0.02 -0.04 0.05 7 6 -0.04 0.00 0.02 0.06 0.02 -0.07 0.03 0.01 -0.04 8 6 -0.03 0.00 0.02 0.07 0.04 -0.08 0.00 -0.02 0.00 9 1 -0.05 0.01 0.06 0.15 0.10 -0.22 0.03 -0.01 -0.06 10 1 -0.05 -0.02 0.06 0.10 0.08 -0.17 0.06 0.03 -0.08 11 1 0.02 0.07 -0.09 -0.13 -0.18 0.27 -0.02 -0.03 0.07 12 1 -0.03 -0.02 0.05 0.14 0.11 -0.24 0.03 0.05 -0.07 13 1 -0.05 -0.01 0.07 0.12 0.06 -0.14 0.01 0.02 -0.07 14 8 -0.01 -0.03 -0.02 -0.10 0.05 -0.07 -0.02 0.05 -0.04 15 6 0.03 -0.02 0.02 -0.05 0.02 0.00 0.04 -0.03 0.01 16 6 0.14 -0.10 0.05 0.09 -0.04 0.03 -0.01 0.01 -0.01 17 6 -0.18 0.14 -0.05 -0.01 0.04 0.00 -0.02 0.02 -0.01 18 6 0.05 -0.02 0.00 -0.01 0.06 -0.03 0.06 -0.03 0.01 19 6 0.15 -0.10 0.03 0.09 -0.04 0.00 -0.04 0.04 -0.01 20 6 -0.18 0.15 -0.05 -0.02 0.04 -0.03 0.02 -0.01 0.00 21 1 -0.35 0.30 -0.09 -0.04 0.08 -0.03 -0.01 0.01 -0.01 22 1 0.28 -0.20 0.07 0.15 -0.09 0.03 -0.08 0.06 -0.02 23 1 0.09 -0.06 0.01 -0.05 0.08 -0.04 0.07 -0.04 0.02 24 1 -0.36 0.25 -0.10 -0.05 0.04 -0.01 -0.04 0.03 -0.01 25 1 0.28 -0.20 0.10 0.16 -0.08 0.03 -0.05 0.03 -0.01 26 8 0.03 -0.04 0.03 0.02 0.01 0.03 0.05 0.01 0.00 27 1 -0.11 -0.14 0.20 0.43 0.16 -0.34 -0.60 -0.32 0.66 28 1 -0.03 -0.02 -0.03 0.03 -0.05 0.04 -0.02 0.06 0.00 16 17 18 A A A Frequencies -- 480.1753 501.0878 516.8192 Red. masses -- 4.1741 6.0188 9.2547 Frc consts -- 0.5670 0.8904 1.4564 IR Inten -- 6.6705 13.0754 5.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.02 0.02 -0.08 0.14 -0.11 0.02 -0.05 2 6 -0.02 0.12 0.05 -0.06 0.02 0.15 -0.04 -0.14 -0.03 3 6 -0.06 0.01 -0.07 -0.07 -0.02 -0.01 -0.09 -0.13 0.32 4 6 -0.05 -0.05 -0.10 0.00 0.02 -0.17 0.19 0.16 -0.14 5 6 -0.05 -0.05 0.02 -0.11 -0.09 0.13 -0.07 -0.10 0.22 6 6 0.11 -0.03 -0.04 0.13 0.06 -0.15 0.05 0.13 -0.19 7 6 0.04 -0.08 0.06 -0.04 -0.13 0.16 -0.16 -0.06 0.19 8 6 0.04 -0.06 -0.05 0.08 0.01 -0.17 0.13 0.20 -0.17 9 1 0.04 -0.19 -0.03 0.02 -0.14 -0.03 0.02 0.22 -0.01 10 1 0.04 -0.09 0.07 -0.01 -0.11 0.13 -0.04 0.09 -0.07 11 1 0.12 -0.01 0.00 0.10 0.03 -0.03 -0.08 0.00 -0.05 12 1 -0.09 0.03 0.06 -0.12 0.00 0.11 0.10 -0.04 -0.05 13 1 -0.07 -0.08 -0.04 -0.09 -0.05 -0.03 0.18 0.12 -0.08 14 8 -0.14 0.17 0.04 -0.08 0.16 -0.03 0.11 -0.17 -0.05 15 6 0.13 -0.07 0.01 -0.08 -0.01 -0.02 -0.06 0.03 0.00 16 6 0.04 -0.07 -0.01 -0.07 0.07 -0.03 0.12 -0.07 0.06 17 6 -0.14 0.06 -0.04 0.15 -0.05 0.05 -0.13 0.11 -0.03 18 6 0.11 -0.15 0.08 -0.10 0.17 -0.06 0.16 -0.10 0.03 19 6 -0.14 0.07 0.00 0.14 -0.09 0.01 -0.13 0.11 -0.06 20 6 0.03 -0.05 0.03 -0.08 0.05 -0.08 0.13 -0.09 0.03 21 1 -0.15 0.03 -0.02 0.09 -0.03 -0.04 0.02 0.03 0.00 22 1 -0.19 0.12 -0.03 0.14 -0.13 0.07 -0.08 0.07 -0.04 23 1 0.07 -0.13 0.07 -0.01 0.11 -0.04 0.04 0.00 -0.01 24 1 -0.19 0.16 -0.06 0.17 -0.09 0.06 -0.09 0.04 -0.02 25 1 -0.13 0.04 -0.05 0.11 -0.01 -0.04 0.01 0.02 0.02 26 8 0.06 0.05 0.03 0.11 -0.09 0.04 -0.08 0.08 -0.06 27 1 0.47 0.23 -0.37 -0.27 -0.23 0.38 -0.20 -0.02 0.10 28 1 0.17 0.04 0.04 0.18 -0.08 0.18 -0.21 0.04 -0.08 19 20 21 A A A Frequencies -- 549.1524 628.4678 631.3546 Red. masses -- 6.8758 6.0825 6.0520 Frc consts -- 1.2217 1.4155 1.4213 IR Inten -- 13.6409 3.9836 6.4094 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.10 -0.20 -0.03 0.02 0.04 0.08 0.02 -0.03 2 6 0.12 0.07 -0.15 -0.04 -0.03 0.01 0.05 -0.01 -0.01 3 6 -0.11 -0.12 0.21 0.08 0.08 0.06 0.00 -0.06 -0.02 4 6 0.04 0.04 -0.06 -0.04 0.25 0.11 0.03 -0.09 -0.03 5 6 -0.02 -0.01 0.04 -0.25 0.03 -0.13 0.11 0.00 0.07 6 6 0.00 0.02 -0.01 -0.07 -0.07 -0.08 0.00 0.05 0.03 7 6 -0.03 -0.01 0.03 0.04 -0.26 -0.12 -0.03 0.09 0.03 8 6 0.02 0.03 -0.06 0.24 -0.03 0.12 -0.11 -0.01 -0.07 9 1 0.05 0.06 -0.11 0.17 0.11 0.18 -0.09 -0.04 -0.09 10 1 0.10 0.09 -0.17 -0.10 -0.22 -0.15 0.06 0.06 0.05 11 1 -0.02 0.01 0.01 0.11 0.13 0.14 -0.07 -0.02 -0.06 12 1 0.10 0.09 -0.16 -0.21 -0.12 -0.15 0.11 0.03 0.06 13 1 0.08 0.10 -0.17 0.08 0.19 0.18 -0.05 -0.05 -0.07 14 8 -0.03 -0.04 0.04 0.02 -0.02 -0.01 -0.04 0.00 -0.02 15 6 0.33 -0.04 0.04 0.07 -0.11 -0.02 -0.06 0.08 -0.15 16 6 -0.17 0.07 -0.07 -0.09 -0.10 -0.04 -0.12 -0.24 -0.10 17 6 0.06 -0.17 -0.02 -0.03 -0.03 0.15 -0.15 -0.06 0.22 18 6 -0.22 -0.06 0.03 0.01 0.05 0.05 -0.03 0.00 0.14 19 6 0.09 -0.08 0.12 0.09 0.10 0.04 0.14 0.28 0.13 20 6 -0.14 0.16 0.10 0.03 0.03 -0.14 0.14 0.07 -0.18 21 1 -0.20 0.06 0.09 -0.06 0.03 -0.16 0.10 -0.14 -0.17 22 1 -0.05 0.15 -0.08 -0.09 0.16 0.08 0.27 0.13 0.22 23 1 -0.08 -0.17 0.07 -0.02 -0.02 -0.11 -0.05 -0.19 -0.18 24 1 -0.11 0.08 -0.08 -0.14 0.12 0.12 0.12 -0.01 0.28 25 1 -0.24 0.00 0.07 -0.12 0.00 -0.14 0.00 -0.29 -0.11 26 8 -0.05 0.01 0.02 -0.01 0.05 -0.03 -0.02 -0.06 0.02 27 1 0.05 0.03 -0.05 0.01 0.07 -0.05 -0.04 -0.02 0.00 28 1 0.00 0.16 -0.26 0.00 0.02 0.04 0.12 0.05 -0.03 22 23 24 A A A Frequencies -- 633.6432 683.5541 709.0731 Red. masses -- 4.0260 4.1058 2.5136 Frc consts -- 0.9524 1.1303 0.7446 IR Inten -- 32.7011 12.5107 45.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.03 0.07 0.09 0.01 0.00 -0.03 2 6 0.09 0.04 0.00 -0.03 -0.15 0.17 -0.12 -0.09 0.06 3 6 0.03 -0.02 0.04 0.15 -0.10 -0.05 -0.06 0.08 -0.02 4 6 -0.02 0.09 0.03 0.10 0.04 0.07 -0.04 -0.01 -0.05 5 6 -0.10 0.03 -0.04 0.11 0.07 0.07 -0.03 -0.02 -0.09 6 6 -0.05 0.00 -0.02 -0.11 0.13 -0.02 0.09 -0.06 -0.02 7 6 0.01 -0.12 -0.06 -0.05 -0.09 -0.10 0.04 0.11 0.03 8 6 0.07 -0.05 0.00 -0.04 -0.10 -0.11 0.04 0.11 0.03 9 1 0.05 0.01 0.02 -0.23 -0.09 0.17 -0.12 -0.15 0.38 10 1 0.03 -0.11 -0.09 0.01 -0.28 0.21 -0.28 -0.03 0.32 11 1 0.04 0.09 0.06 -0.24 0.01 0.19 -0.12 -0.27 0.32 12 1 -0.06 -0.01 -0.09 0.05 -0.23 0.24 -0.25 -0.09 0.26 13 1 -0.01 0.10 0.01 -0.17 -0.01 0.21 -0.09 -0.19 0.24 14 8 -0.03 0.05 0.02 -0.08 0.03 -0.10 0.05 -0.05 -0.05 15 6 -0.15 0.26 -0.08 0.08 0.02 -0.01 0.05 0.05 -0.02 16 6 0.07 0.00 -0.01 0.02 0.01 -0.05 0.01 -0.01 -0.05 17 6 -0.04 0.01 -0.13 0.04 -0.02 -0.07 0.01 -0.02 -0.06 18 6 -0.06 -0.10 0.02 -0.03 -0.05 0.02 -0.05 -0.06 0.03 19 6 -0.07 0.03 0.03 0.01 -0.01 0.04 0.03 0.05 0.05 20 6 0.03 0.02 0.14 0.00 0.02 0.06 0.03 0.05 0.06 21 1 0.20 -0.18 0.19 -0.13 0.07 0.03 -0.04 0.03 0.05 22 1 0.37 -0.20 0.01 -0.11 0.14 -0.07 0.04 0.12 -0.05 23 1 0.01 -0.12 0.10 -0.13 0.05 0.03 -0.09 -0.03 0.01 24 1 0.36 -0.22 -0.02 -0.08 0.14 -0.11 0.01 0.08 -0.07 25 1 0.22 -0.22 0.18 -0.14 0.08 -0.03 -0.07 -0.01 0.01 26 8 -0.02 -0.12 0.05 -0.06 0.08 -0.04 0.01 -0.03 0.01 27 1 -0.09 -0.10 0.08 -0.17 0.13 -0.01 -0.05 -0.08 0.08 28 1 0.18 0.01 -0.06 0.15 0.13 0.11 0.10 0.01 -0.01 25 26 27 A A A Frequencies -- 740.9199 747.5512 830.7075 Red. masses -- 1.4439 1.6755 1.2618 Frc consts -- 0.4670 0.5517 0.5130 IR Inten -- 56.0708 29.0376 0.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.02 -0.06 0.01 0.01 0.00 2 6 -0.04 -0.04 0.04 0.08 0.08 -0.05 -0.01 -0.01 0.01 3 6 0.02 0.04 -0.05 -0.02 -0.03 0.05 0.01 0.01 -0.02 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.06 5 6 -0.03 -0.02 0.02 0.01 0.02 -0.02 -0.03 -0.02 0.04 6 6 0.00 -0.03 0.02 0.00 0.02 -0.01 -0.01 -0.02 0.03 7 6 -0.02 0.00 0.05 0.02 -0.01 -0.04 0.02 0.02 -0.03 8 6 -0.01 0.00 0.04 0.01 -0.01 -0.04 0.04 0.04 -0.08 9 1 0.16 0.14 -0.27 -0.13 -0.13 0.21 -0.29 -0.27 0.53 10 1 0.11 0.15 -0.23 -0.06 -0.12 0.15 -0.09 -0.08 0.16 11 1 0.20 0.16 -0.33 -0.14 -0.11 0.25 0.09 0.09 -0.16 12 1 0.09 0.12 -0.20 -0.06 -0.07 0.12 0.20 0.20 -0.37 13 1 0.10 0.08 -0.17 -0.07 -0.05 0.10 0.20 0.19 -0.34 14 8 0.01 -0.01 -0.02 0.00 0.03 0.05 0.00 0.00 -0.01 15 6 -0.02 0.06 -0.03 -0.10 0.05 -0.02 0.00 0.00 0.00 16 6 0.03 -0.02 -0.03 0.01 -0.01 0.04 -0.02 0.01 0.00 17 6 0.04 -0.03 -0.04 0.02 -0.02 0.05 -0.01 0.01 0.00 18 6 0.00 -0.05 0.03 0.05 -0.01 0.00 0.00 0.01 0.00 19 6 0.04 0.01 0.04 0.03 -0.05 -0.01 0.01 -0.01 0.00 20 6 0.03 0.02 0.04 0.02 -0.04 -0.02 0.02 -0.02 0.00 21 1 -0.20 0.15 -0.02 -0.25 0.20 -0.09 -0.11 0.09 -0.03 22 1 -0.17 0.22 -0.08 -0.28 0.16 -0.06 -0.07 0.04 -0.01 23 1 -0.35 0.21 -0.07 -0.41 0.33 -0.15 0.03 -0.02 0.01 24 1 -0.17 0.20 -0.11 -0.27 0.14 -0.03 0.08 -0.07 0.03 25 1 -0.20 0.12 -0.06 -0.19 0.16 -0.05 0.09 -0.06 0.03 26 8 0.00 -0.02 0.00 0.01 -0.04 0.02 0.00 0.00 0.00 27 1 -0.05 -0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 28 1 0.06 -0.01 0.04 -0.06 -0.04 -0.07 0.03 0.00 0.00 28 29 30 A A A Frequencies -- 837.2608 865.0490 872.3424 Red. masses -- 1.2476 2.9206 2.2186 Frc consts -- 0.5153 1.2877 0.9947 IR Inten -- 0.0639 6.5790 2.6897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.22 0.11 -0.06 0.04 0.02 0.21 2 6 0.00 0.00 0.00 0.01 -0.10 0.07 0.10 0.00 -0.10 3 6 0.00 0.00 0.00 0.03 0.00 -0.02 -0.01 -0.03 0.03 4 6 0.01 0.01 -0.01 -0.02 0.00 -0.04 -0.04 -0.02 0.02 5 6 0.01 0.01 -0.01 -0.04 0.00 -0.04 -0.05 -0.02 0.00 6 6 0.00 0.00 -0.01 0.01 -0.04 0.02 0.05 0.01 -0.05 7 6 0.00 0.00 0.01 -0.01 0.04 0.05 0.02 0.06 -0.02 8 6 -0.01 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 0.04 9 1 0.06 0.06 -0.12 -0.01 0.01 0.05 0.12 0.13 -0.20 10 1 0.03 0.03 -0.05 0.03 0.16 -0.15 -0.22 -0.12 0.33 11 1 -0.02 -0.02 0.03 0.10 0.06 -0.15 -0.15 -0.17 0.28 12 1 -0.05 -0.05 0.09 -0.10 0.02 0.04 0.00 0.09 -0.11 13 1 -0.05 -0.04 0.09 -0.10 -0.08 0.11 0.12 0.14 -0.28 14 8 0.00 0.00 0.00 -0.03 -0.03 -0.07 -0.06 -0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.01 16 6 -0.06 0.04 -0.02 -0.04 0.04 0.10 -0.02 0.00 -0.06 17 6 -0.05 0.04 -0.02 -0.05 0.00 0.14 0.02 0.01 -0.05 18 6 -0.01 0.00 0.00 0.09 0.00 -0.02 0.04 -0.04 0.03 19 6 0.05 -0.03 0.02 -0.04 -0.11 -0.06 0.01 -0.01 0.02 20 6 0.06 -0.05 0.02 -0.06 -0.03 -0.05 -0.03 0.02 -0.02 21 1 -0.42 0.32 -0.11 0.22 -0.21 0.02 0.22 -0.20 0.05 22 1 -0.33 0.25 -0.09 -0.27 -0.03 -0.01 -0.11 0.08 -0.01 23 1 0.04 -0.03 0.02 -0.24 0.24 -0.12 -0.26 0.21 -0.02 24 1 0.36 -0.26 0.10 -0.16 -0.12 0.12 0.07 0.06 -0.04 25 1 0.38 -0.29 0.12 0.22 -0.15 0.19 0.19 -0.14 -0.01 26 8 0.00 0.00 0.00 -0.05 0.03 0.00 -0.01 0.02 -0.02 27 1 0.01 0.01 -0.01 -0.14 0.11 -0.01 -0.09 0.19 -0.11 28 1 -0.01 -0.01 0.01 0.39 0.24 -0.05 -0.03 -0.03 0.21 31 32 33 A A A Frequencies -- 878.9174 883.0372 894.2481 Red. masses -- 1.6121 1.3882 1.3019 Frc consts -- 0.7337 0.6378 0.6134 IR Inten -- 2.0995 2.3503 0.2871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.11 0.04 0.02 -0.08 -0.01 -0.01 -0.01 2 6 -0.08 0.02 0.04 -0.03 -0.03 0.05 -0.02 0.00 0.01 3 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.03 0.00 0.04 -0.02 -0.02 0.04 0.01 0.00 0.00 6 6 -0.01 0.02 -0.01 0.02 0.02 -0.04 0.00 0.00 0.00 7 6 0.01 -0.03 -0.04 0.03 0.03 -0.05 0.00 0.00 -0.01 8 6 -0.01 -0.02 -0.01 -0.02 -0.02 0.04 0.00 0.00 0.00 9 1 0.05 0.03 -0.12 0.22 0.20 -0.42 0.01 0.01 -0.03 10 1 -0.06 -0.15 0.17 -0.28 -0.27 0.50 -0.01 -0.02 0.03 11 1 0.00 0.03 -0.03 -0.04 -0.04 0.08 0.01 0.01 -0.02 12 1 0.08 -0.01 -0.03 0.05 0.04 -0.08 0.00 -0.01 0.01 13 1 0.07 0.04 -0.06 0.14 0.14 -0.24 0.01 0.01 0.00 14 8 0.04 0.04 0.03 0.01 0.01 -0.01 0.01 0.00 0.00 15 6 0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 16 6 -0.03 0.02 -0.01 0.01 0.00 0.04 -0.07 0.05 -0.02 17 6 -0.02 0.01 -0.01 -0.01 -0.01 0.05 0.06 -0.05 0.01 18 6 0.06 -0.04 0.01 -0.02 0.03 -0.02 0.03 -0.02 0.01 19 6 0.04 0.00 0.02 -0.02 -0.02 -0.02 -0.06 0.05 -0.02 20 6 -0.05 0.05 0.01 0.02 -0.03 0.01 0.04 -0.03 0.01 21 1 0.49 -0.37 0.15 -0.20 0.16 -0.06 -0.21 0.17 -0.06 22 1 -0.30 0.29 -0.11 0.05 -0.09 0.02 0.39 -0.29 0.11 23 1 -0.18 0.12 -0.08 0.15 -0.11 0.01 -0.16 0.12 -0.04 24 1 -0.04 0.02 -0.02 -0.03 -0.06 0.05 -0.39 0.30 -0.12 25 1 0.31 -0.25 0.12 -0.15 0.12 0.00 0.46 -0.35 0.15 26 8 0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.11 -0.12 0.05 -0.01 -0.04 0.04 0.03 -0.01 -0.01 28 1 -0.08 -0.03 -0.11 0.10 0.07 -0.08 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 896.3172 901.3730 909.0795 Red. masses -- 1.1527 1.2206 1.2443 Frc consts -- 0.5456 0.5843 0.6059 IR Inten -- 0.5256 0.5810 0.6203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 0.02 2 6 -0.02 0.00 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.03 0.03 -0.05 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.04 0.04 -0.08 5 6 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.04 -0.03 0.06 6 6 -0.01 0.00 0.01 0.03 0.04 -0.06 -0.02 -0.02 0.03 7 6 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.03 0.03 -0.05 8 6 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.01 -0.01 0.02 9 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.04 0.20 0.19 -0.35 -0.11 -0.10 0.18 11 1 0.03 0.03 -0.05 -0.33 -0.32 0.58 0.05 0.05 -0.09 12 1 0.01 -0.02 0.01 0.22 0.20 -0.37 0.27 0.27 -0.48 13 1 0.00 0.00 0.02 0.01 0.01 -0.01 -0.33 -0.31 0.57 14 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.05 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 17 6 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 18 6 0.04 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 0.07 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.34 -0.25 0.09 0.03 -0.03 0.01 -0.01 0.01 0.00 23 1 -0.50 0.37 -0.15 -0.03 0.02 -0.02 0.01 -0.01 0.01 24 1 0.44 -0.33 0.13 0.01 -0.03 0.02 0.00 0.01 -0.01 25 1 -0.16 0.12 -0.05 0.00 0.00 0.02 0.01 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 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 28 1 -0.02 0.00 -0.02 0.03 0.02 -0.03 -0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 1012.5597 1023.0757 1024.4105 Red. masses -- 5.7016 6.0292 6.3163 Frc consts -- 3.4442 3.7181 3.9054 IR Inten -- 89.7386 2.5007 6.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.16 -0.12 0.01 0.05 0.03 -0.02 -0.07 -0.03 2 6 0.28 -0.11 0.19 -0.07 0.03 -0.06 0.06 -0.03 0.04 3 6 0.18 -0.12 0.02 -0.05 0.02 0.00 0.05 -0.03 0.00 4 6 -0.02 0.02 0.00 0.07 0.34 0.22 0.00 0.03 0.01 5 6 -0.22 -0.02 -0.13 0.01 -0.01 0.00 -0.06 -0.01 -0.04 6 6 0.08 -0.05 0.02 0.25 -0.25 0.00 0.03 -0.03 0.00 7 6 0.02 0.14 0.10 0.01 0.01 0.01 0.01 0.04 0.03 8 6 -0.09 -0.01 -0.06 -0.30 -0.07 -0.21 -0.04 -0.01 -0.03 9 1 -0.09 0.04 -0.06 -0.27 -0.19 -0.25 -0.04 0.00 -0.04 10 1 0.05 0.15 0.09 0.03 -0.01 0.01 0.02 0.04 0.03 11 1 0.14 0.03 0.09 0.24 -0.29 -0.03 0.05 -0.01 0.02 12 1 -0.27 0.11 -0.10 0.07 -0.09 -0.02 -0.07 0.01 -0.03 13 1 -0.04 0.03 -0.03 0.11 0.32 0.28 0.00 0.03 0.01 14 8 -0.03 0.10 0.02 0.02 -0.03 0.00 -0.01 0.03 0.01 15 6 -0.01 -0.04 0.01 0.01 0.02 -0.01 -0.02 -0.05 0.02 16 6 -0.04 -0.07 -0.06 -0.01 -0.02 -0.01 0.14 0.28 0.23 17 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.02 -0.01 -0.08 18 6 0.07 0.06 -0.05 0.01 0.01 0.00 -0.22 -0.24 0.14 19 6 0.03 0.05 0.02 -0.01 -0.02 -0.01 0.04 0.07 0.06 20 6 -0.03 0.01 0.11 0.00 0.00 0.02 0.07 -0.03 -0.37 21 1 0.00 -0.02 0.13 0.02 0.00 0.02 0.09 -0.11 -0.38 22 1 0.06 0.06 0.00 -0.02 -0.02 -0.01 0.01 0.06 0.07 23 1 0.05 0.05 -0.10 0.01 0.02 0.01 -0.24 -0.26 0.13 24 1 0.02 -0.02 -0.03 0.00 0.01 0.02 -0.02 -0.04 -0.07 25 1 0.01 -0.09 -0.08 -0.02 -0.01 -0.02 0.14 0.26 0.28 26 8 -0.08 0.13 -0.02 0.03 -0.05 0.00 -0.03 0.05 -0.01 27 1 0.16 -0.16 0.07 -0.04 0.03 -0.02 0.04 -0.06 0.03 28 1 -0.48 -0.12 -0.24 0.10 0.04 0.06 -0.07 0.00 -0.06 40 41 42 A A A Frequencies -- 1067.8483 1071.4653 1121.6220 Red. masses -- 2.3011 2.0572 1.9844 Frc consts -- 1.5460 1.3915 1.4708 IR Inten -- 2.5420 0.7545 33.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.01 0.03 0.01 0.07 -0.12 0.02 2 6 0.00 0.00 0.00 -0.05 0.02 -0.03 -0.01 0.02 -0.04 3 6 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 4 6 0.03 0.00 0.01 0.07 0.01 0.04 -0.01 0.03 0.01 5 6 -0.05 -0.03 -0.04 -0.08 -0.08 -0.09 0.03 0.00 0.01 6 6 -0.04 0.04 0.00 -0.10 0.09 0.00 -0.02 -0.01 -0.01 7 6 0.03 0.05 0.04 0.07 0.10 0.09 0.00 0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 -0.07 -0.03 0.02 -0.01 0.00 9 1 0.05 -0.13 -0.04 0.12 -0.36 -0.11 0.07 -0.15 -0.03 10 1 0.16 0.01 0.09 0.39 0.00 0.22 -0.03 0.02 -0.01 11 1 -0.04 0.05 0.00 -0.12 0.09 -0.02 -0.07 -0.07 -0.08 12 1 0.00 -0.16 -0.09 0.05 -0.42 -0.21 0.06 -0.08 -0.01 13 1 0.15 -0.05 0.06 0.37 -0.10 0.17 -0.05 0.04 0.00 14 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.04 16 6 0.02 0.01 -0.08 -0.01 0.00 0.03 0.06 0.07 -0.01 17 6 0.00 0.07 0.16 0.00 -0.03 -0.06 -0.02 0.00 0.07 18 6 -0.09 -0.10 0.06 0.03 0.04 -0.02 -0.01 -0.04 -0.07 19 6 -0.04 -0.10 -0.15 0.01 0.03 0.05 0.05 0.07 0.02 20 6 0.04 0.06 0.02 -0.01 -0.02 -0.01 -0.05 -0.04 0.10 21 1 0.25 0.31 0.05 -0.09 -0.12 -0.02 -0.23 -0.23 0.08 22 1 0.13 0.01 -0.43 -0.06 -0.02 0.17 0.21 0.19 -0.23 23 1 -0.10 -0.10 0.08 0.04 0.04 -0.02 -0.05 -0.23 -0.43 24 1 0.21 0.38 0.21 -0.08 -0.14 -0.07 -0.11 -0.11 0.06 25 1 0.19 0.09 -0.30 -0.08 -0.04 0.12 0.26 0.21 -0.32 26 8 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.05 0.10 0.00 27 1 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.04 -0.04 0.06 28 1 -0.08 -0.03 0.01 0.11 0.02 0.04 0.33 -0.08 0.08 43 44 45 A A A Frequencies -- 1131.8418 1140.3370 1216.3314 Red. masses -- 1.6100 2.5017 1.0699 Frc consts -- 1.2152 1.9167 0.9326 IR Inten -- 8.9363 61.7959 0.0924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.02 -0.13 0.19 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 3 6 0.01 0.04 0.03 0.06 -0.08 -0.02 0.00 0.00 0.00 4 6 0.05 -0.08 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 5 6 -0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.05 0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 7 6 0.01 -0.07 -0.04 0.00 0.07 0.03 0.00 0.00 0.00 8 6 -0.09 0.04 -0.03 0.06 -0.02 0.02 0.00 0.00 0.00 9 1 -0.21 0.33 0.06 0.06 -0.03 0.04 0.00 0.01 0.00 10 1 0.21 -0.15 0.04 -0.13 0.12 -0.01 0.00 0.00 0.00 11 1 0.27 0.29 0.31 -0.14 -0.16 -0.17 0.00 0.00 0.00 12 1 -0.15 0.21 0.03 0.04 -0.09 -0.03 0.00 -0.01 0.00 13 1 0.42 -0.22 0.12 -0.34 0.14 -0.12 -0.01 0.00 -0.01 14 8 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 15 6 0.01 -0.01 -0.02 0.03 0.00 -0.04 -0.01 -0.01 -0.01 16 6 0.03 0.04 0.00 0.04 0.06 0.00 -0.01 -0.01 0.00 17 6 -0.01 0.00 0.03 -0.02 -0.01 0.05 -0.02 -0.02 -0.01 18 6 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 0.02 0.05 19 6 0.01 0.02 0.01 0.01 0.03 0.02 0.02 0.01 -0.03 20 6 -0.02 -0.02 0.03 -0.04 -0.04 0.03 0.00 0.00 0.00 21 1 -0.12 -0.16 0.01 -0.22 -0.30 0.01 -0.10 -0.14 -0.02 22 1 0.06 0.06 -0.06 0.07 0.06 -0.06 0.26 0.19 -0.42 23 1 -0.02 -0.10 -0.18 -0.02 -0.15 -0.29 0.06 0.31 0.60 24 1 -0.07 -0.09 0.02 -0.15 -0.18 0.04 -0.26 -0.36 -0.04 25 1 0.11 0.08 -0.11 0.17 0.12 -0.15 0.07 0.04 -0.11 26 8 0.02 -0.04 0.00 0.08 -0.14 -0.01 0.00 0.00 0.00 27 1 -0.05 0.06 -0.04 -0.11 0.13 -0.11 0.00 0.00 0.00 28 1 -0.05 0.11 0.00 -0.35 0.24 -0.06 0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1217.7859 1233.6611 1233.8490 Red. masses -- 1.0727 1.2530 1.1511 Frc consts -- 0.9372 1.1235 1.0325 IR Inten -- 0.9529 21.7812 1.4306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 2 6 0.01 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.01 3 6 0.00 0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.04 0.02 0.00 -0.03 -0.02 -0.01 0.00 0.00 6 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 0.01 0.04 -0.01 0.02 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 9 1 -0.02 0.06 0.02 -0.19 0.46 0.13 0.00 0.01 0.00 10 1 0.35 -0.12 0.13 0.47 -0.16 0.18 -0.02 0.01 -0.01 11 1 -0.36 -0.39 -0.42 -0.04 -0.06 -0.06 0.00 0.00 0.00 12 1 -0.19 0.50 0.16 0.08 -0.24 -0.09 -0.02 0.03 0.01 13 1 0.24 -0.08 0.10 -0.38 0.13 -0.15 0.00 0.00 0.00 14 8 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 -0.06 -0.07 0.03 -0.04 -0.04 0.01 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 0.01 -0.04 17 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 -0.04 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 0.04 20 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.04 0.02 21 1 -0.01 -0.01 0.00 0.07 0.10 0.03 0.35 0.46 0.07 22 1 0.00 0.00 0.00 0.08 0.07 -0.09 -0.18 -0.12 0.31 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 24 1 -0.01 -0.01 0.00 0.12 0.15 -0.01 -0.26 -0.36 -0.05 25 1 0.00 0.00 0.00 -0.03 -0.02 0.03 0.27 0.17 -0.41 26 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 28 1 -0.05 0.00 -0.01 0.26 0.16 0.00 0.16 0.09 0.00 49 50 51 A A A Frequencies -- 1242.0589 1252.6914 1324.9257 Red. masses -- 1.6303 1.8248 2.3822 Frc consts -- 1.4819 1.6872 2.4638 IR Inten -- 15.7467 17.8547 132.3967 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 0.14 0.03 -0.03 -0.12 -0.01 0.02 2 6 0.01 -0.02 0.03 0.01 -0.04 0.05 0.20 -0.06 0.06 3 6 -0.05 0.06 0.00 -0.07 0.07 -0.02 -0.12 0.15 0.01 4 6 -0.04 0.02 -0.01 -0.01 0.01 0.00 -0.04 0.01 -0.02 5 6 0.03 -0.03 0.00 0.03 0.00 0.02 0.05 0.00 0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 7 6 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.02 8 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 9 1 -0.08 0.18 0.05 0.06 -0.16 -0.05 0.11 -0.34 -0.09 10 1 0.37 -0.16 0.12 0.01 -0.03 -0.01 0.16 -0.11 0.03 11 1 -0.02 -0.02 -0.03 0.00 0.01 0.00 -0.02 -0.02 -0.02 12 1 0.14 -0.29 -0.08 0.07 -0.10 -0.02 0.11 -0.16 -0.02 13 1 -0.22 0.08 -0.08 0.10 -0.02 0.04 0.04 -0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.03 15 6 0.09 0.11 -0.04 -0.11 -0.09 0.08 0.01 -0.03 -0.09 16 6 0.03 0.02 -0.03 -0.02 -0.02 0.00 0.01 0.02 0.01 17 6 -0.03 -0.03 0.04 0.02 0.01 -0.04 0.00 0.01 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 19 6 -0.03 -0.04 0.00 0.03 0.04 0.01 -0.01 0.00 0.02 20 6 0.02 0.02 -0.02 -0.02 -0.02 0.00 -0.01 0.00 0.02 21 1 -0.09 -0.12 -0.05 0.05 0.09 0.02 0.17 0.22 0.05 22 1 -0.16 -0.13 0.20 0.08 0.08 -0.08 0.07 0.05 -0.10 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 24 1 -0.20 -0.27 0.02 0.12 0.15 -0.03 -0.07 -0.10 0.01 25 1 0.07 0.05 -0.09 0.10 0.06 -0.19 -0.16 -0.10 0.30 26 8 -0.02 0.02 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.03 27 1 -0.02 0.02 0.00 -0.26 0.35 -0.13 0.12 -0.11 -0.01 28 1 -0.50 -0.26 -0.04 -0.66 0.14 -0.28 0.23 0.58 -0.06 52 53 54 A A A Frequencies -- 1346.8605 1367.2483 1393.0638 Red. masses -- 1.6550 1.3349 1.3052 Frc consts -- 1.7689 1.4703 1.4923 IR Inten -- 101.3632 23.3074 1.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.04 0.00 0.00 0.01 -0.04 -0.09 0.00 2 6 -0.08 0.05 -0.04 0.04 -0.01 0.01 0.00 0.01 -0.01 3 6 0.04 -0.06 -0.01 -0.07 -0.06 -0.08 0.00 0.00 0.00 4 6 0.02 0.00 0.01 -0.05 0.04 -0.01 0.00 0.00 0.00 5 6 -0.02 0.00 -0.01 0.01 0.04 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.03 0.00 0.02 0.00 0.00 0.00 8 6 0.01 -0.02 -0.01 0.03 -0.03 0.00 0.00 -0.01 0.00 9 1 -0.05 0.13 0.05 -0.18 0.52 0.16 0.00 -0.01 0.00 10 1 -0.10 0.06 -0.02 -0.27 0.11 -0.09 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 -0.13 -0.15 -0.15 -0.01 -0.01 -0.01 12 1 -0.04 0.05 0.01 0.17 -0.36 -0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.49 -0.14 0.20 0.00 0.00 0.00 14 8 0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 15 6 0.02 -0.01 -0.11 0.00 0.00 0.00 0.02 0.03 0.03 16 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.05 17 6 0.00 0.02 0.03 0.00 0.00 0.00 -0.02 -0.03 0.00 18 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 19 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.03 20 6 0.00 0.00 0.02 0.00 0.00 0.00 0.04 0.06 0.01 21 1 0.17 0.25 0.05 0.00 0.00 0.00 -0.25 -0.33 -0.03 22 1 0.07 0.05 -0.11 0.00 0.00 0.00 -0.18 -0.13 0.27 23 1 -0.01 -0.04 -0.08 0.00 0.00 0.00 0.03 0.14 0.27 24 1 -0.14 -0.19 0.01 0.00 0.00 0.00 0.17 0.24 0.03 25 1 -0.21 -0.13 0.35 0.00 0.00 -0.01 0.18 0.12 -0.28 26 8 0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 27 1 -0.26 0.40 -0.15 0.09 -0.11 0.03 -0.09 0.14 -0.06 28 1 -0.20 0.47 -0.20 0.01 0.04 0.00 0.14 0.54 -0.13 55 56 57 A A A Frequencies -- 1468.6420 1477.1619 1480.6532 Red. masses -- 1.4624 5.4475 6.0752 Frc consts -- 1.8584 7.0033 7.8472 IR Inten -- 98.5106 2.9885 6.8718 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.07 0.04 0.00 0.05 -0.07 -0.07 -0.06 2 6 -0.04 -0.01 -0.02 -0.06 0.02 -0.01 0.04 0.01 0.02 3 6 -0.04 -0.05 -0.05 0.16 0.16 0.18 -0.05 -0.05 -0.05 4 6 0.06 -0.01 0.03 -0.19 0.05 -0.08 0.07 -0.03 0.02 5 6 0.00 0.01 0.01 0.05 -0.18 -0.07 -0.04 0.09 0.03 6 6 -0.05 -0.04 -0.05 0.14 0.15 0.16 -0.04 -0.05 -0.05 7 6 0.03 0.01 0.02 -0.18 0.05 -0.07 0.08 -0.03 0.03 8 6 0.00 0.03 0.02 0.07 -0.21 -0.08 -0.04 0.09 0.02 9 1 0.01 0.02 0.02 -0.06 0.09 0.01 0.02 -0.07 -0.03 10 1 0.04 0.01 0.03 -0.02 -0.01 -0.02 -0.05 0.01 -0.02 11 1 0.10 0.12 0.12 -0.18 -0.19 -0.21 0.01 0.00 0.01 12 1 -0.05 0.13 0.05 -0.04 0.03 0.00 0.04 -0.10 -0.03 13 1 -0.08 0.05 -0.02 0.03 -0.02 0.01 0.01 -0.01 -0.01 14 8 0.01 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.01 15 6 -0.01 0.02 0.03 0.00 0.06 0.10 0.04 0.13 0.22 16 6 0.01 0.00 -0.02 0.04 0.03 -0.08 0.13 0.10 -0.20 17 6 -0.01 -0.01 -0.01 -0.05 -0.07 -0.01 -0.15 -0.21 -0.02 18 6 0.00 0.01 0.02 0.01 0.05 0.10 0.02 0.12 0.23 19 6 0.00 0.00 -0.01 0.04 0.02 -0.07 0.13 0.09 -0.22 20 6 -0.01 -0.02 -0.01 -0.06 -0.08 -0.01 -0.15 -0.20 -0.01 21 1 0.00 0.02 0.00 0.02 0.03 0.00 0.06 0.07 0.02 22 1 0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.09 -0.08 0.15 23 1 0.00 -0.02 -0.05 -0.01 -0.06 -0.12 -0.02 -0.07 -0.13 24 1 0.00 0.00 -0.01 0.01 0.02 -0.01 0.08 0.12 0.02 25 1 0.01 0.01 -0.03 -0.01 -0.01 0.01 -0.08 -0.04 0.14 26 8 -0.04 -0.01 -0.05 -0.02 -0.01 -0.03 0.03 0.00 0.03 27 1 0.47 -0.57 0.12 0.30 -0.37 0.07 -0.31 0.41 -0.11 28 1 -0.27 0.48 -0.14 -0.13 0.43 -0.12 0.34 0.10 0.00 58 59 60 A A A Frequencies -- 1508.1080 1513.7516 1552.2552 Red. masses -- 2.2783 2.1870 2.2236 Frc consts -- 3.0530 2.9526 3.1567 IR Inten -- 19.5235 5.0008 6.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.05 -0.04 -0.02 -0.03 0.01 2 6 -0.03 0.02 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 3 6 0.06 0.07 0.07 -0.02 -0.02 -0.02 -0.01 0.01 0.00 4 6 0.07 -0.10 -0.01 -0.02 0.03 0.00 0.01 0.00 0.01 5 6 -0.11 0.10 -0.01 0.03 -0.02 0.01 0.00 -0.02 -0.01 6 6 0.04 0.06 0.05 -0.01 -0.02 -0.02 -0.01 0.01 0.00 7 6 0.13 -0.10 0.02 -0.04 0.03 0.00 0.01 0.00 0.01 8 6 -0.10 0.04 -0.03 0.03 -0.01 0.01 0.00 -0.01 -0.01 9 1 -0.04 -0.16 -0.10 0.02 0.04 0.02 -0.02 0.06 0.01 10 1 -0.41 0.07 -0.19 0.13 -0.02 0.06 -0.05 0.02 -0.01 11 1 -0.32 -0.32 -0.36 0.10 0.10 0.11 -0.01 0.01 0.00 12 1 0.03 -0.30 -0.14 0.00 0.08 0.04 -0.02 0.05 0.01 13 1 -0.23 -0.01 -0.14 0.08 0.00 0.05 -0.05 0.02 -0.01 14 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.04 0.01 0.07 0.13 0.09 0.10 -0.06 16 6 -0.02 -0.03 0.00 -0.06 -0.08 -0.01 -0.04 0.00 0.12 17 6 0.03 0.04 -0.02 0.07 0.08 -0.06 -0.08 -0.13 -0.05 18 6 0.00 0.01 0.03 0.01 0.06 0.11 0.06 0.07 -0.04 19 6 -0.03 -0.04 0.02 -0.08 -0.09 0.04 -0.06 -0.03 0.14 20 6 0.02 0.02 -0.03 0.05 0.04 -0.08 -0.05 -0.09 -0.06 21 1 -0.04 -0.07 -0.04 -0.12 -0.21 -0.12 0.27 0.34 -0.03 22 1 0.05 0.02 -0.12 0.12 0.05 -0.31 0.25 0.20 -0.35 23 1 -0.02 -0.09 -0.17 -0.05 -0.27 -0.52 0.08 0.08 -0.06 24 1 -0.06 -0.10 -0.04 -0.17 -0.28 -0.12 0.29 0.38 -0.01 25 1 0.03 0.00 -0.08 0.07 0.00 -0.23 0.26 0.20 -0.33 26 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.09 -0.10 0.02 -0.11 0.14 -0.04 -0.03 0.03 0.00 28 1 -0.03 0.13 -0.04 0.20 0.18 -0.04 -0.02 -0.04 0.01 61 62 63 A A A Frequencies -- 1554.3883 1653.6695 1660.7022 Red. masses -- 2.2512 5.7856 5.7374 Frc consts -- 3.2047 9.3216 9.3229 IR Inten -- 1.9990 12.5387 0.7602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.03 0.03 2 6 -0.05 0.02 -0.02 0.02 -0.09 -0.04 -0.01 -0.01 -0.01 3 6 0.12 -0.10 0.02 -0.16 -0.16 -0.18 0.03 0.03 0.03 4 6 -0.09 -0.02 -0.06 0.17 0.03 0.11 -0.03 -0.01 -0.02 5 6 -0.03 0.15 0.06 -0.06 -0.16 -0.12 0.01 0.03 0.02 6 6 0.07 -0.07 0.00 0.20 0.21 0.23 -0.03 -0.03 -0.04 7 6 -0.12 0.01 -0.06 -0.16 -0.07 -0.13 0.03 0.01 0.02 8 6 -0.01 0.11 0.05 0.02 0.18 0.11 -0.01 -0.03 -0.02 9 1 0.22 -0.44 -0.10 0.21 -0.25 -0.01 -0.04 0.04 0.01 10 1 0.38 -0.18 0.12 0.15 -0.21 -0.03 -0.03 0.04 0.00 11 1 0.07 -0.10 -0.01 -0.27 -0.29 -0.31 0.04 0.05 0.05 12 1 0.20 -0.42 -0.12 -0.19 0.11 -0.05 0.03 -0.02 0.01 13 1 0.35 -0.18 0.10 -0.20 0.17 -0.02 0.03 -0.03 0.00 14 8 0.00 0.01 0.01 0.00 0.07 0.04 0.00 0.00 0.00 15 6 0.01 0.01 -0.01 0.00 -0.02 -0.04 -0.03 -0.15 -0.28 16 6 0.00 0.00 0.01 -0.01 0.00 0.03 -0.05 0.02 0.21 17 6 -0.01 -0.02 0.00 -0.01 -0.02 -0.03 -0.06 -0.14 -0.15 18 6 0.01 0.01 -0.01 0.01 0.03 0.06 0.03 0.16 0.32 19 6 -0.01 0.00 0.02 0.00 -0.01 -0.04 0.03 -0.04 -0.21 20 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 0.08 0.16 0.13 21 1 0.03 0.04 0.00 -0.04 -0.04 0.02 -0.18 -0.19 0.10 22 1 0.03 0.02 -0.04 -0.03 -0.03 0.01 -0.16 -0.19 0.06 23 1 0.01 0.01 0.00 -0.01 -0.04 -0.07 -0.04 -0.22 -0.41 24 1 0.04 0.05 0.00 0.02 0.02 -0.02 0.14 0.13 -0.14 25 1 0.03 0.03 -0.04 0.03 0.03 -0.02 0.18 0.18 -0.13 26 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.06 -0.08 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 28 1 -0.06 0.07 -0.02 0.02 -0.02 0.01 -0.14 -0.18 0.04 64 65 66 A A A Frequencies -- 1674.8533 1675.5744 1732.3558 Red. masses -- 5.6634 5.6806 11.0667 Frc consts -- 9.3601 9.3966 19.5677 IR Inten -- 4.9078 7.2164 78.9752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 2 6 0.01 0.00 0.01 0.03 -0.03 0.00 0.06 0.63 0.41 3 6 -0.08 0.08 0.00 -0.13 0.13 0.00 -0.03 -0.13 -0.09 4 6 0.14 -0.09 0.03 0.21 -0.14 0.05 0.06 0.02 0.04 5 6 -0.09 0.13 0.02 -0.14 0.21 0.03 -0.02 -0.02 -0.03 6 6 0.06 -0.05 0.00 0.09 -0.08 0.00 0.04 0.03 0.04 7 6 -0.13 0.08 -0.03 -0.20 0.13 -0.05 -0.05 0.00 -0.03 8 6 0.09 -0.13 -0.02 0.14 -0.21 -0.04 0.03 0.03 0.03 9 1 -0.03 0.19 0.08 -0.06 0.31 0.12 0.05 -0.01 0.03 10 1 0.17 -0.02 0.08 0.26 -0.03 0.13 0.06 -0.04 0.01 11 1 0.06 -0.07 0.00 0.10 -0.10 0.00 -0.03 -0.04 -0.04 12 1 0.03 -0.17 -0.08 0.04 -0.27 -0.12 -0.06 0.06 0.00 13 1 -0.18 0.02 -0.10 -0.28 0.02 -0.15 -0.05 0.07 0.01 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.39 -0.26 15 6 0.11 0.13 -0.07 -0.07 -0.08 0.05 -0.02 -0.03 -0.01 16 6 -0.15 -0.14 0.17 0.10 0.09 -0.11 0.00 0.01 0.01 17 6 0.15 0.19 -0.04 -0.10 -0.12 0.03 -0.01 -0.02 -0.01 18 6 -0.07 -0.08 0.05 0.05 0.05 -0.03 0.00 0.01 0.01 19 6 0.14 0.13 -0.15 -0.09 -0.08 0.09 -0.01 -0.01 0.00 20 6 -0.16 -0.20 0.03 0.10 0.13 -0.02 0.02 0.02 0.00 21 1 0.17 0.26 0.09 -0.11 -0.16 -0.06 -0.02 -0.02 0.00 22 1 -0.10 -0.04 0.25 0.06 0.03 -0.16 0.00 0.00 -0.01 23 1 -0.09 -0.09 0.05 0.05 0.06 -0.03 0.00 -0.01 -0.02 24 1 -0.14 -0.23 -0.10 0.09 0.14 0.06 0.02 0.03 -0.01 25 1 0.15 0.06 -0.32 -0.10 -0.04 0.20 0.04 0.02 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.16 -0.19 0.03 28 1 -0.01 -0.01 0.01 0.03 -0.02 0.01 -0.25 0.00 -0.08 67 68 69 A A A Frequencies -- 3083.4629 3205.5250 3217.9750 Red. masses -- 1.0849 1.0893 1.0876 Frc consts -- 6.0771 6.5945 6.6358 IR Inten -- 23.3252 6.8291 0.6254 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 -0.01 0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 19 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.02 0.00 -0.08 0.00 0.00 0.01 21 1 0.00 0.00 -0.01 -0.20 0.05 0.92 0.03 -0.01 -0.14 22 1 0.00 0.00 0.00 -0.12 -0.22 -0.18 -0.05 -0.09 -0.07 23 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.18 0.20 -0.12 24 1 0.00 0.00 0.00 -0.02 0.00 0.06 -0.12 0.04 0.51 25 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.29 -0.57 -0.43 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.24 0.27 0.93 -0.01 0.00 0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3224.6808 3227.0951 3235.7651 Red. masses -- 1.0867 1.0907 1.0909 Frc consts -- 6.6576 6.6922 6.7294 IR Inten -- 0.1501 2.6473 3.8701 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 5 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.05 -0.01 -0.03 6 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.05 -0.03 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 1 -0.09 -0.02 -0.06 0.01 0.00 0.00 -0.14 -0.03 -0.09 10 1 0.05 0.41 0.25 0.00 0.00 0.00 0.07 0.55 0.34 11 1 0.50 -0.48 0.02 0.01 -0.01 0.00 0.02 -0.03 0.00 12 1 -0.41 -0.07 -0.27 -0.01 0.00 -0.01 0.54 0.10 0.36 13 1 0.01 0.13 0.08 0.00 0.00 0.00 -0.02 -0.22 -0.13 14 8 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 0.00 0.00 0.02 0.03 0.02 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 20 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.05 0.01 0.22 0.01 0.00 -0.03 22 1 -0.01 -0.01 -0.01 0.21 0.38 0.29 -0.06 -0.10 -0.08 23 1 0.01 0.01 0.00 -0.39 -0.42 0.26 -0.02 -0.02 0.01 24 1 0.00 0.00 0.00 0.05 -0.01 -0.18 0.04 -0.01 -0.14 25 1 0.00 0.01 0.01 -0.18 -0.36 -0.27 -0.03 -0.06 -0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3235.9652 3244.9674 3246.5939 Red. masses -- 1.0948 1.0953 1.0993 Frc consts -- 6.7547 6.7950 6.8269 IR Inten -- 22.4228 12.3003 15.5267 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 0.03 0.02 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 -0.01 0.01 0.04 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 -0.03 -0.01 -0.02 0.17 0.04 0.11 0.00 0.00 0.00 10 1 0.02 0.13 0.08 -0.05 -0.40 -0.25 0.00 0.02 0.01 11 1 0.01 -0.01 0.00 0.49 -0.48 0.02 -0.02 0.02 0.00 12 1 0.13 0.02 0.08 0.28 0.06 0.19 -0.01 0.00 -0.01 13 1 -0.01 -0.05 -0.03 -0.03 -0.31 -0.19 0.00 0.02 0.01 14 8 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 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 17 6 0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.05 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.04 0.03 19 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.03 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.04 0.01 0.16 0.00 0.00 0.00 -0.02 0.00 0.10 22 1 0.24 0.45 0.35 0.01 0.01 0.01 0.18 0.33 0.26 23 1 0.07 0.07 -0.05 0.02 0.02 -0.01 0.43 0.47 -0.29 24 1 -0.15 0.04 0.61 0.01 0.00 -0.03 0.12 -0.04 -0.49 25 1 0.13 0.26 0.19 0.00 -0.01 -0.01 -0.07 -0.13 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3255.0884 3263.9886 3623.6148 Red. masses -- 1.0957 1.0935 1.0641 Frc consts -- 6.8405 6.8639 8.2322 IR Inten -- 6.3573 2.8574 87.1148 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 -0.01 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 -0.01 -0.04 0.00 0.00 0.00 9 1 0.05 0.01 0.03 0.79 0.16 0.51 0.00 0.00 0.00 10 1 -0.01 -0.06 -0.04 0.03 0.24 0.14 0.00 0.00 0.00 11 1 0.13 -0.12 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 12 1 0.35 0.06 0.23 -0.04 -0.01 -0.02 0.00 0.00 0.00 13 1 0.08 0.75 0.45 0.00 -0.01 -0.01 0.00 0.00 0.00 14 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 0.04 0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.58 -0.69 28 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2177.934050 4693.561375 5734.990576 X 0.999996 0.002883 -0.000196 Y -0.002879 0.999813 0.019133 Z 0.000252 -0.019132 0.999817 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03977 0.01845 0.01510 Rotational constants (GHZ): 0.82865 0.38451 0.31469 Zero-point vibrational energy 590395.1 (Joules/Mol) 141.10781 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.98 52.21 82.87 135.01 209.18 (Kelvin) 228.20 272.20 361.87 445.80 517.26 561.40 565.63 570.65 593.24 661.95 690.86 720.95 743.59 790.11 904.22 908.38 911.67 983.48 1020.20 1066.02 1075.56 1195.20 1204.63 1244.61 1255.10 1264.56 1270.49 1286.62 1289.60 1296.87 1307.96 1456.85 1471.98 1473.90 1536.39 1541.60 1613.76 1628.47 1640.69 1750.03 1752.12 1774.96 1775.23 1787.04 1802.34 1906.27 1937.83 1967.16 2004.31 2113.05 2125.30 2130.33 2169.83 2177.95 2233.35 2236.42 2379.26 2389.38 2409.74 2410.77 2492.47 4436.41 4612.03 4629.94 4639.59 4643.06 4655.54 4655.83 4668.78 4671.12 4683.34 4696.15 5213.57 Zero-point correction= 0.224870 (Hartree/Particle) Thermal correction to Energy= 0.238326 Thermal correction to Enthalpy= 0.239270 Thermal correction to Gibbs Free Energy= 0.183188 Sum of electronic and zero-point Energies= -688.769272 Sum of electronic and thermal Energies= -688.755815 Sum of electronic and thermal Enthalpies= -688.754871 Sum of electronic and thermal Free Energies= -688.810954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.552 52.768 118.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.439 Vibrational 147.775 46.807 43.638 Vibration 1 0.593 1.985 6.304 Vibration 2 0.594 1.982 5.452 Vibration 3 0.596 1.974 4.538 Vibration 4 0.603 1.954 3.578 Vibration 5 0.617 1.908 2.732 Vibration 6 0.621 1.893 2.566 Vibration 7 0.633 1.855 2.236 Vibration 8 0.663 1.760 1.720 Vibration 9 0.699 1.655 1.363 Vibration 10 0.734 1.556 1.124 Vibration 11 0.758 1.491 0.999 Vibration 12 0.760 1.485 0.988 Vibration 13 0.763 1.477 0.975 Vibration 14 0.776 1.443 0.918 Vibration 15 0.818 1.339 0.766 Vibration 16 0.837 1.294 0.710 Vibration 17 0.856 1.248 0.655 Vibration 18 0.872 1.213 0.617 Vibration 19 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.549132D-84 -84.260323 -194.016564 Total V=0 0.148696D+20 19.172298 44.145848 Vib (Bot) 0.165034D-98 -98.782426 -227.454941 Vib (Bot) 1 0.877020D+01 0.943010 2.171360 Vib (Bot) 2 0.570367D+01 0.756154 1.741109 Vib (Bot) 3 0.358617D+01 0.554631 1.277084 Vib (Bot) 4 0.218959D+01 0.340364 0.783716 Vib (Bot) 5 0.139651D+01 0.145045 0.333978 Vib (Bot) 6 0.127520D+01 0.105579 0.243105 Vib (Bot) 7 0.105818D+01 0.024561 0.056553 Vib (Bot) 8 0.775437D+00 -0.110453 -0.254328 Vib (Bot) 9 0.610333D+00 -0.214433 -0.493751 Vib (Bot) 10 0.509997D+00 -0.292432 -0.673350 Vib (Bot) 11 0.460042D+00 -0.337203 -0.776438 Vib (Bot) 12 0.455646D+00 -0.341373 -0.786040 Vib (Bot) 13 0.450489D+00 -0.346316 -0.797421 Vib (Bot) 14 0.428338D+00 -0.368213 -0.847842 Vib (Bot) 15 0.369666D+00 -0.432190 -0.995155 Vib (Bot) 16 0.348251D+00 -0.458108 -1.054832 Vib (Bot) 17 0.327676D+00 -0.484556 -1.115730 Vib (Bot) 18 0.313232D+00 -0.504134 -1.160812 Vib (Bot) 19 0.286005D+00 -0.543627 -1.251747 Vib (V=0) 0.446885D+05 4.650196 10.707471 Vib (V=0) 1 0.928444D+01 0.967756 2.228340 Vib (V=0) 2 0.622554D+01 0.794177 1.828660 Vib (V=0) 3 0.412086D+01 0.614987 1.416061 Vib (V=0) 4 0.274596D+01 0.438694 1.010129 Vib (V=0) 5 0.198332D+01 0.297394 0.684774 Vib (V=0) 6 0.186972D+01 0.271777 0.625790 Vib (V=0) 7 0.167036D+01 0.222811 0.513041 Vib (V=0) 8 0.142266D+01 0.153101 0.352529 Vib (V=0) 9 0.128899D+01 0.110250 0.253859 Vib (V=0) 10 0.121421D+01 0.084294 0.194094 Vib (V=0) 11 0.117944D+01 0.071676 0.165040 Vib (V=0) 12 0.117647D+01 0.070581 0.162519 Vib (V=0) 13 0.117301D+01 0.069301 0.159572 Vib (V=0) 14 0.115839D+01 0.063854 0.147029 Vib (V=0) 15 0.112181D+01 0.049921 0.114947 Vib (V=0) 16 0.110933D+01 0.045059 0.103753 Vib (V=0) 17 0.109781D+01 0.040525 0.093313 Vib (V=0) 18 0.109001D+01 0.037431 0.086189 Vib (V=0) 19 0.107602D+01 0.031820 0.073269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.274086D+07 6.437886 14.823781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000012769 -0.000011020 2 6 0.000015851 0.000005321 -0.000009788 3 6 0.000005545 -0.000000159 -0.000007886 4 6 0.000000100 0.000003753 0.000011274 5 6 -0.000000451 -0.000007667 -0.000006067 6 6 -0.000002461 0.000008467 -0.000002725 7 6 -0.000007467 -0.000006269 0.000003570 8 6 0.000004639 0.000000036 0.000011170 9 1 -0.000001754 0.000002592 -0.000002343 10 1 0.000000576 0.000002150 -0.000001797 11 1 0.000001409 -0.000004184 -0.000001170 12 1 -0.000001354 0.000003208 0.000001131 13 1 0.000001146 -0.000000761 -0.000000853 14 8 -0.000019419 -0.000001929 0.000017423 15 6 -0.000017377 -0.000001408 0.000011961 16 6 0.000005247 0.000011889 -0.000009360 17 6 0.000007076 0.000000018 -0.000001997 18 6 -0.000004079 -0.000000322 0.000004507 19 6 0.000000356 0.000007539 0.000005093 20 6 0.000003183 -0.000005161 -0.000011614 21 1 0.000000136 0.000000648 0.000001672 22 1 0.000000343 -0.000000220 -0.000000436 23 1 -0.000001553 -0.000001130 -0.000002055 24 1 -0.000000898 -0.000000056 0.000000760 25 1 -0.000000536 -0.000003027 0.000002557 26 8 0.000013823 0.000002596 0.000001307 27 1 -0.000010305 -0.000004005 0.000001886 28 1 0.000005130 0.000000850 -0.000005199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019419 RMS 0.000006493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024599 RMS 0.000004153 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 --- 0.00131 0.00313 0.00431 0.00897 0.00974 Eigenvalues --- 0.01374 0.01471 0.01559 0.01572 0.01747 Eigenvalues --- 0.01971 0.02061 0.02137 0.02210 0.02243 Eigenvalues --- 0.02254 0.02311 0.02318 0.02323 0.02371 Eigenvalues --- 0.02561 0.02587 0.03465 0.06305 0.07237 Eigenvalues --- 0.07867 0.11467 0.11471 0.11789 0.11868 Eigenvalues --- 0.12163 0.12302 0.12712 0.12740 0.13145 Eigenvalues --- 0.13222 0.16545 0.17952 0.18463 0.18833 Eigenvalues --- 0.19479 0.19585 0.19623 0.19735 0.19916 Eigenvalues --- 0.20242 0.21301 0.23544 0.30431 0.31836 Eigenvalues --- 0.33450 0.33856 0.34360 0.35687 0.36326 Eigenvalues --- 0.36720 0.36824 0.36845 0.36856 0.36892 Eigenvalues --- 0.37035 0.37065 0.37398 0.40019 0.40817 Eigenvalues --- 0.41605 0.42709 0.42767 0.43135 0.45886 Eigenvalues --- 0.48319 0.48567 0.48617 0.48680 0.48786 Eigenvalues --- 0.52002 0.52121 0.78739 Angle between quadratic step and forces= 73.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030151 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89516 0.00001 0.00000 0.00002 0.00002 2.89518 R2 2.86379 -0.00001 0.00000 -0.00005 -0.00005 2.86374 R3 2.67340 0.00000 0.00000 -0.00002 -0.00002 2.67338 R4 2.07715 0.00000 0.00000 0.00001 0.00001 2.07717 R5 2.80485 0.00000 0.00000 0.00001 0.00001 2.80486 R6 2.33764 0.00002 0.00000 0.00003 0.00003 2.33767 R7 2.65214 0.00001 0.00000 0.00002 0.00002 2.65216 R8 2.65153 -0.00001 0.00000 -0.00001 -0.00001 2.65151 R9 2.63040 -0.00001 0.00000 -0.00001 -0.00001 2.63039 R10 2.05304 0.00000 0.00000 0.00000 0.00000 2.05303 R11 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R12 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R13 2.63934 0.00000 0.00000 -0.00001 -0.00001 2.63933 R14 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R15 2.63556 -0.00001 0.00000 -0.00001 -0.00001 2.63555 R16 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R17 2.05074 0.00000 0.00000 0.00001 0.00001 2.05076 R18 2.64729 -0.00001 0.00000 -0.00003 -0.00003 2.64726 R19 2.64271 0.00001 0.00000 0.00002 0.00002 2.64273 R20 2.63471 0.00000 0.00000 0.00001 0.00001 2.63472 R21 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R22 2.64187 -0.00001 0.00000 -0.00002 -0.00002 2.64186 R23 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R24 2.63842 0.00000 0.00000 0.00001 0.00001 2.63843 R25 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R26 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63919 R27 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R28 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R29 1.85489 0.00001 0.00000 0.00001 0.00001 1.85490 A1 1.89824 0.00001 0.00000 0.00006 0.00006 1.89830 A2 1.90741 0.00000 0.00000 0.00000 0.00000 1.90742 A3 1.90925 0.00000 0.00000 0.00001 0.00001 1.90925 A4 1.94346 0.00000 0.00000 0.00003 0.00003 1.94349 A5 1.91213 -0.00001 0.00000 -0.00007 -0.00007 1.91206 A6 1.89316 0.00000 0.00000 -0.00004 -0.00004 1.89312 A7 2.11276 0.00001 0.00000 0.00001 0.00001 2.11277 A8 2.05177 0.00001 0.00000 0.00002 0.00002 2.05180 A9 2.11832 -0.00001 0.00000 -0.00003 -0.00003 2.11829 A10 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A11 2.13676 0.00001 0.00000 0.00001 0.00001 2.13677 A12 2.09082 0.00000 0.00000 -0.00001 -0.00001 2.09082 A13 2.09571 0.00000 0.00000 0.00000 0.00000 2.09570 A14 2.07068 0.00000 0.00000 0.00000 0.00000 2.07067 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A17 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09197 A18 2.09489 0.00000 0.00000 0.00000 0.00000 2.09490 A19 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A20 2.09569 0.00000 0.00000 0.00001 0.00001 2.09570 A21 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A22 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A23 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A24 2.08868 0.00000 0.00000 -0.00001 -0.00001 2.08867 A25 2.09046 0.00000 0.00000 0.00001 0.00001 2.09047 A26 2.10683 0.00000 0.00000 -0.00002 -0.00002 2.10682 A27 2.08533 0.00000 0.00000 0.00001 0.00001 2.08534 A28 2.08369 0.00001 0.00000 0.00009 0.00009 2.08378 A29 2.11394 -0.00001 0.00000 -0.00008 -0.00008 2.11386 A30 2.08403 0.00000 0.00000 -0.00001 -0.00001 2.08402 A31 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A32 2.08850 0.00000 0.00000 0.00003 0.00003 2.08853 A33 2.09633 0.00000 0.00000 -0.00004 -0.00004 2.09629 A34 2.09690 0.00000 0.00000 0.00001 0.00001 2.09691 A35 2.09142 0.00000 0.00000 -0.00001 -0.00001 2.09141 A36 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A37 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A38 2.09560 0.00000 0.00000 0.00000 0.00000 2.09559 A39 2.09577 0.00000 0.00000 0.00001 0.00001 2.09577 A40 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09371 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A42 2.09291 0.00000 0.00000 0.00001 0.00001 2.09292 A43 2.10133 0.00000 0.00000 0.00001 0.00001 2.10134 A44 2.08741 0.00000 0.00000 -0.00002 -0.00002 2.08739 A45 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A46 1.82175 0.00001 0.00000 0.00005 0.00005 1.82180 D1 1.23271 0.00000 0.00000 -0.00018 -0.00018 1.23253 D2 -1.88172 0.00000 0.00000 -0.00011 -0.00011 -1.88183 D3 -2.92549 0.00000 0.00000 -0.00011 -0.00011 -2.92559 D4 0.24326 0.00000 0.00000 -0.00003 -0.00003 0.24323 D5 -0.85517 0.00000 0.00000 -0.00015 -0.00015 -0.85531 D6 2.31358 0.00000 0.00000 -0.00007 -0.00007 2.31351 D7 0.91188 0.00000 0.00000 -0.00022 -0.00022 0.91166 D8 -2.28940 0.00000 0.00000 -0.00027 -0.00027 -2.28966 D9 -1.19099 0.00000 0.00000 -0.00029 -0.00029 -1.19128 D10 1.89092 0.00000 0.00000 -0.00033 -0.00033 1.89058 D11 2.99796 0.00000 0.00000 -0.00021 -0.00021 2.99775 D12 -0.20331 0.00000 0.00000 -0.00026 -0.00026 -0.20357 D13 -0.22011 -0.00001 0.00000 -0.00028 -0.00028 -0.22039 D14 1.87736 0.00000 0.00000 -0.00018 -0.00018 1.87717 D15 -2.30042 0.00000 0.00000 -0.00027 -0.00027 -2.30069 D16 3.09647 0.00000 0.00000 0.00037 0.00037 3.09685 D17 -0.01499 0.00000 0.00000 0.00036 0.00036 -0.01462 D18 -0.07332 0.00000 0.00000 0.00029 0.00029 -0.07302 D19 3.09841 0.00000 0.00000 0.00028 0.00028 3.09869 D20 -3.12036 0.00000 0.00000 -0.00012 -0.00012 -3.12048 D21 0.02455 0.00000 0.00000 -0.00002 -0.00002 0.02453 D22 -0.00807 0.00000 0.00000 -0.00011 -0.00011 -0.00818 D23 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D24 3.12080 0.00000 0.00000 0.00011 0.00011 3.12091 D25 -0.05682 0.00000 0.00000 0.00011 0.00011 -0.05671 D26 0.00994 0.00000 0.00000 0.00010 0.00010 0.01003 D27 3.11550 0.00000 0.00000 0.00010 0.00010 3.11560 D28 0.00637 0.00000 0.00000 0.00010 0.00010 0.00647 D29 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D30 -3.13862 0.00000 0.00000 -0.00001 -0.00001 -3.13862 D31 -0.00335 0.00000 0.00000 -0.00015 -0.00015 -0.00350 D32 -0.00654 0.00000 0.00000 -0.00008 -0.00008 -0.00662 D33 3.14136 0.00000 0.00000 0.00008 0.00008 3.14144 D34 3.14139 0.00000 0.00000 0.00006 0.00006 3.14145 D35 0.00610 0.00000 0.00000 0.00023 0.00023 0.00632 D36 0.00846 0.00000 0.00000 0.00007 0.00007 0.00853 D37 -3.13628 0.00000 0.00000 -0.00005 -0.00005 -3.13632 D38 -3.13943 0.00000 0.00000 -0.00009 -0.00009 -3.13953 D39 -0.00099 0.00000 0.00000 -0.00021 -0.00021 -0.00119 D40 -0.01017 0.00000 0.00000 -0.00008 -0.00008 -0.01024 D41 -3.11618 0.00000 0.00000 -0.00008 -0.00008 -3.11626 D42 3.13456 0.00000 0.00000 0.00004 0.00004 3.13460 D43 0.02855 0.00000 0.00000 0.00003 0.00003 0.02858 D44 3.10446 0.00000 0.00000 -0.00001 -0.00001 3.10445 D45 -0.03441 0.00000 0.00000 -0.00010 -0.00010 -0.03451 D46 0.02151 0.00000 0.00000 0.00004 0.00004 0.02155 D47 -3.11736 0.00000 0.00000 -0.00005 -0.00005 -3.11741 D48 -3.10490 0.00000 0.00000 -0.00001 -0.00001 -3.10491 D49 0.02712 0.00000 0.00000 0.00009 0.00009 0.02721 D50 -0.02300 0.00000 0.00000 -0.00005 -0.00005 -0.02305 D51 3.10902 0.00000 0.00000 0.00005 0.00005 3.10907 D52 -0.00886 0.00000 0.00000 -0.00005 -0.00005 -0.00891 D53 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D54 3.13000 0.00000 0.00000 0.00004 0.00004 3.13004 D55 -0.00778 0.00000 0.00000 0.00009 0.00009 -0.00769 D56 -0.00252 0.00000 0.00000 0.00007 0.00007 -0.00245 D57 3.14086 0.00000 0.00000 0.00007 0.00007 3.14092 D58 3.13525 0.00000 0.00000 0.00002 0.00002 3.13528 D59 -0.00455 0.00000 0.00000 0.00002 0.00002 -0.00454 D60 0.00107 0.00000 0.00000 -0.00008 -0.00008 0.00099 D61 -3.12658 0.00000 0.00000 -0.00002 -0.00002 -3.12660 D62 3.14087 0.00000 0.00000 -0.00007 -0.00007 3.14080 D63 0.01322 0.00000 0.00000 -0.00001 -0.00001 0.01321 D64 0.01180 0.00000 0.00000 0.00007 0.00007 0.01187 D65 -3.12018 0.00000 0.00000 -0.00004 -0.00004 -3.12022 D66 3.13948 0.00000 0.00000 0.00001 0.00001 3.13949 D67 0.00750 0.00000 0.00000 -0.00009 -0.00009 0.00740 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-8.469894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5155 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4147 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4843 -DE/DX = 0.0 ! ! R6 R(2,14) 1.237 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3947 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0872 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3985 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3942 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0886 -DE/DX = 0.0 ! ! R22 R(17,18) 1.398 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0875 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3962 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0873 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3966 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0895 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9816 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.761 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.2867 -DE/DX = 0.0 ! ! A3 A(2,1,28) 109.3917 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.3521 -DE/DX = 0.0 ! ! A5 A(15,1,28) 109.5569 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.4701 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0523 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.5579 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.371 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.755 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4272 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.7953 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0752 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6412 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2834 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1091 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8613 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0286 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.916 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0741 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0089 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.3261 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0008 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6728 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.7748 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7127 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4806 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.3867 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.1196 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.4063 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.2268 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.6622 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.1109 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.1437 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8298 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0262 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.8526 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0688 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0785 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9611 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1192 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.9149 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3971 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.0007 -DE/DX = 0.0 ! ! A46 A(1,26,27) 104.3786 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 70.6293 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -107.8149 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -167.618 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 13.9379 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -48.9974 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 132.5584 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 52.2468 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -131.1727 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -68.2389 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 108.3415 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 171.7706 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -11.6489 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -12.6114 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 107.5645 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -131.8044 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.4147 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -0.8588 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -4.2008 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 177.5257 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.7832 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 1.4064 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.4625 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7271 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.8088 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -3.2556 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.5694 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 178.505 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3651 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.997 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.8296 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.1917 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.3745 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.9867 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.9883 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.3495 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.4847 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.6955 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.8763 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0564 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.5825 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -178.5437 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.597 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 1.6358 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.8722 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.9718 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 1.2325 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -178.6114 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.8978 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.5538 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -1.318 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.1336 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.5074 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.711 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 179.3359 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.4457 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1443 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.958 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.6368 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.2609 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.0611 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.14 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9588 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.7577 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.6763 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -178.7732 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.879 -DE/DX = 0.0 ! ! 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I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 2 days 1 hours 19 minutes 46.5 seconds. File lengths (MBytes): RWF= 32322 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 18:26:11 2018.