Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6916. 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: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\peoductexo631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02123 0.67139 -0.65884 C 0.79285 1.3024 -0.02908 C 0.79314 -1.30235 -0.03 C 2.02134 -0.67063 -0.65936 H 2.80147 1.30899 -1.04242 H 2.80172 -1.30777 -1.04342 C -0.41773 0.77897 -0.85046 H -0.45561 1.23152 -1.85985 C -0.41769 -0.77851 -0.85089 H -0.45589 -1.2305 -1.86046 H 0.81875 -2.40913 -0.04159 H 0.81836 2.4092 -0.03968 C 0.69369 -0.7726 1.42401 H -0.22497 -1.16758 1.89373 H 1.54037 -1.15993 2.0165 C 0.69357 0.77155 1.42458 H -0.22513 1.16603 1.89464 H 1.54025 1.15857 2.01725 O -1.67555 1.15774 -0.25142 O -1.67528 -1.15772 -0.25152 C -2.2945 -0.00009 0.33663 H -2.1184 -0.00008 1.42155 H -3.34962 -0.00025 0.02764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,19) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,20) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5802 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1729 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2404 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7339 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1409 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3642 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4667 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2898 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6504 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7358 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1423 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3683 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4579 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2824 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6588 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5814 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2377 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1743 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7787 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6945 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.7814 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1177 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9636 estimate D2E/DX2 ! ! A24 A(9,7,19) 105.2179 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6944 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7847 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.7701 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.119 estimate D2E/DX2 ! ! A29 A(7,9,20) 105.219 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9658 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2593 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5299 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9968 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5117 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9336 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5382 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9968 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2595 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5267 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9335 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5382 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5148 estimate D2E/DX2 ! ! A43 A(7,19,21) 109.4691 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.4689 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1784 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5453 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3462 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5484 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3422 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5422 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0758 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8958 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5197 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7941 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7656 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6105 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0049 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0553 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0534 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.003 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6553 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9611 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 172.2737 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0928 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7092 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -64.9782 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0606 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.323 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 56.9896 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7199 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7183 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9604 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5138 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4846 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8059 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6291 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3725 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9488 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.077 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.8002 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9033 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7804 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5128 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6101 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9452 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6773 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -172.2523 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.6913 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0687 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 65.0016 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3411 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0363 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -56.966 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7131 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9677 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7147 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4788 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.798 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5197 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3679 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9513 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6337 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0112 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3201 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 120.3615 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2889 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0201 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -113.3385 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -120.3967 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 113.2943 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0241 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -107.728 estimate D2E/DX2 ! ! D63 D(8,7,19,21) 131.5365 estimate D2E/DX2 ! ! D64 D(9,7,19,21) 11.2717 estimate D2E/DX2 ! ! D65 D(3,9,20,21) 107.7624 estimate D2E/DX2 ! ! D66 D(7,9,20,21) -11.2318 estimate D2E/DX2 ! ! D67 D(10,9,20,21) -131.4996 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.003 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0018 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0727 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9957 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0031 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9287 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0825 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9186 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0069 estimate D2E/DX2 ! ! D77 D(7,19,21,20) -18.5019 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 100.2742 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -133.5527 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 18.485 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -100.2891 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 133.5384 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021230 0.671392 -0.658837 2 6 0 0.792851 1.302399 -0.029078 3 6 0 0.793135 -1.302345 -0.030004 4 6 0 2.021335 -0.670633 -0.659361 5 1 0 2.801469 1.308985 -1.042423 6 1 0 2.801724 -1.307766 -1.043419 7 6 0 -0.417732 0.778969 -0.850460 8 1 0 -0.455611 1.231517 -1.859845 9 6 0 -0.417688 -0.778508 -0.850893 10 1 0 -0.455894 -1.230501 -1.860464 11 1 0 0.818748 -2.409125 -0.041590 12 1 0 0.818357 2.409197 -0.039681 13 6 0 0.693693 -0.772600 1.424013 14 1 0 -0.224974 -1.167580 1.893734 15 1 0 1.540373 -1.159927 2.016498 16 6 0 0.693568 0.771551 1.424584 17 1 0 -0.225125 1.166026 1.894641 18 1 0 1.540249 1.158574 2.017248 19 8 0 -1.675553 1.157740 -0.251418 20 8 0 -1.675275 -1.157724 -0.251515 21 6 0 -2.294502 -0.000090 0.336632 22 1 0 -2.118403 -0.000079 1.421548 23 1 0 -3.349623 -0.000248 0.027641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517788 0.000000 3 C 2.408171 2.604744 0.000000 4 C 1.342025 2.408170 1.517770 0.000000 5 H 1.078163 2.249768 3.446367 2.161997 0.000000 6 H 2.161976 3.446363 2.249771 1.078168 2.616751 7 C 2.448842 1.553756 2.543858 2.843750 3.268183 8 H 2.809075 2.217068 3.365730 3.345833 3.358981 9 C 2.843838 2.543808 1.553820 2.448909 3.841521 10 H 3.346229 3.365846 2.217165 2.809406 4.210534 11 H 3.364007 3.711635 1.107137 2.202319 4.330957 12 H 2.202322 1.107143 3.711640 3.364002 2.479655 13 C 2.861072 2.535138 1.550704 2.472545 3.854740 14 H 3.865601 3.291500 2.180705 3.436736 4.890169 15 H 3.277556 3.287281 2.183304 2.762418 4.128303 16 C 2.472521 1.550739 2.535110 2.861064 3.289104 17 H 3.436717 2.180726 3.291499 3.865595 4.219840 18 H 2.762267 2.183286 3.287178 3.277450 3.312837 19 O 3.750830 2.482615 3.492200 4.144436 4.548878 20 O 4.144361 3.491895 2.482545 3.750803 5.172178 21 C 4.479664 3.370752 3.371022 4.479741 5.439153 22 H 4.681393 3.503736 3.504276 4.681587 5.655965 23 H 5.456044 4.342833 4.342951 5.456059 6.379268 6 7 8 9 10 6 H 0.000000 7 C 3.841431 0.000000 8 H 4.210076 1.106839 0.000000 9 C 3.268301 1.557477 2.249361 0.000000 10 H 3.359406 2.249341 2.462018 1.106793 0.000000 11 H 2.479687 3.513844 4.264307 2.200604 2.514392 12 H 4.330941 2.200664 2.514542 3.513878 4.264548 13 C 3.289136 2.969151 4.015110 2.531877 3.509845 14 H 4.219884 3.369987 4.460742 2.778757 3.761819 15 H 3.312998 3.976549 4.972825 3.493052 4.361295 16 C 3.854727 2.531969 3.509937 2.969069 4.015098 17 H 4.890159 2.778937 3.762124 3.369904 4.460651 18 H 4.128176 3.493070 4.361264 3.976435 4.972818 19 O 5.172233 1.443756 2.020084 2.385509 3.127346 20 O 4.548972 2.385567 3.127743 1.443809 2.020125 21 C 5.439308 2.353378 3.118154 2.353419 3.117951 22 H 5.656302 2.942995 3.879336 2.943191 3.879366 23 H 6.379329 3.158200 3.668127 3.158125 3.667715 11 12 13 14 15 11 H 0.000000 12 H 4.818322 0.000000 13 C 2.200419 3.504536 0.000000 14 H 2.525127 4.197614 1.104806 0.000000 15 H 2.513357 4.181845 1.103598 1.769627 0.000000 16 C 3.504574 2.200347 1.544151 2.196372 2.190445 17 H 4.197662 2.525060 2.196358 2.333606 2.922651 18 H 4.181848 2.513194 2.190438 2.922715 2.318501 19 O 4.357533 2.798315 3.485198 3.480369 4.566969 20 O 2.798254 4.357293 2.927067 2.589510 3.935007 21 C 3.954596 3.954259 3.272381 2.840871 4.344357 22 H 4.070765 4.069934 2.916278 2.274003 3.884051 23 H 4.814852 4.814770 4.346813 3.822093 5.404856 16 17 18 19 20 16 C 0.000000 17 H 1.104790 0.000000 18 H 1.103588 1.769642 0.000000 19 O 2.927603 2.590247 3.935509 0.000000 20 O 3.484656 3.479761 4.566412 2.315464 0.000000 21 C 3.272252 2.840694 4.344225 1.438566 1.438567 22 H 2.915922 2.273350 3.883693 2.082181 2.082221 23 H 4.346782 3.822090 5.404836 2.054585 2.054536 21 22 23 21 C 0.000000 22 H 1.099115 0.000000 23 H 1.099434 1.859806 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021230 0.671392 -0.658837 2 6 0 0.792851 1.302399 -0.029078 3 6 0 0.793135 -1.302345 -0.030004 4 6 0 2.021335 -0.670633 -0.659361 5 1 0 2.801469 1.308985 -1.042423 6 1 0 2.801724 -1.307766 -1.043419 7 6 0 -0.417732 0.778969 -0.850460 8 1 0 -0.455611 1.231517 -1.859845 9 6 0 -0.417688 -0.778508 -0.850893 10 1 0 -0.455894 -1.230501 -1.860464 11 1 0 0.818748 -2.409125 -0.041590 12 1 0 0.818357 2.409197 -0.039681 13 6 0 0.693693 -0.772600 1.424013 14 1 0 -0.224974 -1.167580 1.893734 15 1 0 1.540373 -1.159927 2.016498 16 6 0 0.693568 0.771551 1.424584 17 1 0 -0.225125 1.166026 1.894641 18 1 0 1.540249 1.158574 2.017248 19 8 0 -1.675553 1.157740 -0.251418 20 8 0 -1.675275 -1.157724 -0.251515 21 6 0 -2.294502 -0.000090 0.336632 22 1 0 -2.118403 -0.000079 1.421548 23 1 0 -3.349623 -0.000248 0.027641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948473 1.1848642 1.0821691 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819570898652 1.268747099458 -1.245021496212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.819570898652 1.268747099458 -1.245021496212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.819570898652 1.268747099458 -1.245021496212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819570898652 1.268747099458 -1.245021496212 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498270893513 2.461177307632 -0.054949456492 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498270893513 2.461177307632 -0.054949456492 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498270893513 2.461177307632 -0.054949456492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498270893513 2.461177307632 -0.054949456492 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498808020524 -2.461075498596 -0.056699342891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498808020524 -2.461075498596 -0.056699342891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498808020524 -2.461075498596 -0.056699342891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498808020524 -2.461075498596 -0.056699342891 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819769549062 -1.267312614010 -1.246011712706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.819769549062 -1.267312614010 -1.246011712706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.819769549062 -1.267312614010 -1.246011712706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819769549062 -1.267312614010 -1.246011712706 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.294008817973 2.473623386937 -1.969893984621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.294008817973 2.473623386937 -1.969893984621 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294491144976 -2.471319360974 -1.971776151849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.294491144976 -2.471319360974 -1.971776151849 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789399348233 1.472037751176 -1.607136486974 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.789399348233 1.472037751176 -1.607136486974 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.789399348233 1.472037751176 -1.607136486974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789399348233 1.472037751176 -1.607136486974 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.860980361698 2.327229526692 -3.514597699617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.860980361698 2.327229526692 -3.514597699617 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789315934326 -1.471167237085 -1.607954738389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.789315934326 -1.471167237085 -1.607954738389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.789315934326 -1.471167237085 -1.607954738389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789315934326 -1.471167237085 -1.607954738389 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.861514733777 -2.325310227591 -3.515767440093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.861514733777 -2.325310227591 -3.515767440093 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.547209764960 -4.552586583578 -0.078593709867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.547209764960 -4.552586583578 -0.078593709867 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.546470059260 4.552722416413 -0.074986222679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.546470059260 4.552722416413 -0.074986222679 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.310889783957 -1.460002545312 2.690994579669 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.310889783957 -1.460002545312 2.690994579669 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.310889783957 -1.460002545312 2.690994579669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.310889783957 -1.460002545312 2.690994579669 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.425139185915 -2.206406730151 3.578638628534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.425139185915 -2.206406730151 3.578638628534 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.910883172289 -2.191944354604 3.810628967512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.910883172289 -2.191944354604 3.810628967512 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.310653304510 1.458019952489 2.692073613291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.310653304510 1.458019952489 2.692073613291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.310653304510 1.458019952489 2.692073613291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.310653304510 1.458019952489 2.692073613291 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.425424933050 2.203469511882 3.580352610137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.425424933050 2.203469511882 3.580352610137 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.910648450339 2.189387574197 3.812046262111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.910648450339 2.189387574197 3.812046262111 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.166336627105 2.187810993468 -0.475111164878 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.166336627105 2.187810993468 -0.475111164878 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.166336627105 2.187810993468 -0.475111164878 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.166336627105 2.187810993468 -0.475111164878 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165810887848 -2.187781837041 -0.475294468313 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.165810887848 -2.187781837041 -0.475294468313 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.165810887848 -2.187781837041 -0.475294468313 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165810887848 -2.187781837041 -0.475294468313 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.335980529616 -0.000170720664 0.636142287566 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.335980529616 -0.000170720664 0.636142287566 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.335980529616 -0.000170720664 0.636142287566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.335980529616 -0.000170720664 0.636142287566 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.003201647342 -0.000149903605 2.686336404751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.003201647342 -0.000149903605 2.686336404751 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.329870256645 -0.000469477566 0.052233920039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.329870256645 -0.000469477566 0.052233920039 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1355093625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.580171432 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06641 -0.98005 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74033 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49503 -0.47926 Alpha occ. eigenvalues -- -0.44841 -0.43072 -0.42883 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37262 -0.35264 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31422 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49997 0.51479 0.53131 Alpha virt. eigenvalues -- 0.54810 0.55662 0.56265 0.59281 0.59885 Alpha virt. eigenvalues -- 0.60436 0.62275 0.63955 0.64068 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71029 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79120 0.80528 0.80980 0.82925 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89807 0.91347 0.91366 0.93358 Alpha virt. eigenvalues -- 0.93761 0.94215 0.96162 1.03120 1.03659 Alpha virt. eigenvalues -- 1.07404 1.10330 1.11336 1.16170 1.17370 Alpha virt. eigenvalues -- 1.20408 1.22200 1.25961 1.30552 1.33186 Alpha virt. eigenvalues -- 1.37720 1.39369 1.49001 1.49421 1.53744 Alpha virt. eigenvalues -- 1.58193 1.58974 1.63598 1.64049 1.67746 Alpha virt. eigenvalues -- 1.69806 1.71820 1.73125 1.76150 1.77604 Alpha virt. eigenvalues -- 1.79273 1.82332 1.82691 1.86580 1.89714 Alpha virt. eigenvalues -- 1.92387 1.93218 1.96646 1.99087 2.00904 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05057 2.07263 2.10161 Alpha virt. eigenvalues -- 2.11854 2.12476 2.18821 2.19882 2.20267 Alpha virt. eigenvalues -- 2.23606 2.25155 2.30636 2.35096 2.37164 Alpha virt. eigenvalues -- 2.38498 2.40623 2.42823 2.43781 2.44717 Alpha virt. eigenvalues -- 2.47302 2.53459 2.57485 2.60870 2.66167 Alpha virt. eigenvalues -- 2.66689 2.69712 2.69735 2.73108 2.77437 Alpha virt. eigenvalues -- 2.78649 2.82345 2.87191 2.89517 2.91333 Alpha virt. eigenvalues -- 2.99831 3.15192 3.99736 4.17098 4.18459 Alpha virt. eigenvalues -- 4.26442 4.28146 4.41681 4.42831 4.55716 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 1 1 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00007 2 2S 0.00014 0.00003 -0.00008 -0.00022 0.00019 3 2PX -0.00003 0.00000 0.00001 0.00007 -0.00009 4 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 6 3S -0.00114 0.00002 0.00017 0.00056 0.00050 7 3PX 0.00064 -0.00003 -0.00030 -0.00022 -0.00003 8 3PY 0.00023 -0.00018 -0.00027 0.00010 -0.00075 9 3PZ -0.00019 0.00004 0.00013 0.00006 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00006 0.00014 12 4ZZ 0.00007 0.00003 -0.00003 -0.00011 0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00006 0.00130 -0.00121 17 2S 0.00004 0.00003 0.00022 -0.00023 0.00062 18 2PX -0.00005 -0.00003 0.00000 0.00007 0.00024 19 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 20 2PZ 0.00001 0.00001 0.00002 -0.00001 0.00026 21 3S 0.00050 -0.00009 -0.00142 0.00338 -0.00733 22 3PX 0.00028 0.00018 0.00033 -0.00182 0.00263 23 3PY -0.00021 0.00005 0.00080 -0.00068 0.00253 24 3PZ -0.00011 -0.00024 -0.00060 -0.00052 0.00020 25 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 26 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 27 4ZZ 0.00002 0.00001 0.00004 -0.00024 0.00026 28 4XY -0.00003 -0.00002 -0.00003 0.00001 -0.00006 29 4XZ -0.00001 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00128 0.00124 32 2S 0.00000 0.00005 0.00022 -0.00022 -0.00062 33 2PX 0.00001 -0.00006 0.00000 0.00007 -0.00024 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 35 2PZ 0.00000 0.00001 0.00002 0.00000 -0.00026 36 3S -0.00039 0.00034 -0.00141 0.00324 0.00739 37 3PX -0.00003 0.00033 0.00033 -0.00177 -0.00266 38 3PY -0.00017 0.00013 -0.00080 0.00063 0.00254 39 3PZ -0.00012 -0.00023 -0.00060 -0.00052 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 41 4YY -0.00002 0.00003 0.00004 -0.00012 -0.00024 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 43 4XY -0.00001 0.00003 0.00003 -0.00001 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 45 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 47 2S -0.00006 0.00013 -0.00008 -0.00022 -0.00019 48 2PX 0.00002 -0.00003 0.00001 0.00007 0.00009 49 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00073 -0.00088 0.00017 0.00057 -0.00049 52 3PX -0.00042 0.00048 -0.00030 -0.00022 0.00003 53 3PY 0.00029 -0.00007 0.00027 -0.00009 -0.00075 54 3PZ 0.00015 -0.00012 0.00013 0.00006 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00002 0.00007 -0.00003 -0.00011 -0.00011 58 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00005 0.00007 60 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 62 2S -0.00017 0.00004 0.00016 -0.00001 0.00013 63 6 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 64 2S 0.00014 -0.00011 0.00016 -0.00001 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00018 0.70853 -0.69626 66 2S 0.00014 0.00010 -0.00041 0.03535 -0.03622 67 2PX -0.00029 -0.00007 0.00003 -0.00037 0.00026 68 2PY 0.00012 0.00004 0.00015 -0.00010 -0.00002 69 2PZ 0.00012 0.00003 -0.00002 0.00043 -0.00053 70 3S -0.00200 -0.00039 0.00131 -0.01082 0.02656 71 3PX 0.00138 0.00005 -0.00063 -0.00028 0.00017 72 3PY -0.00037 -0.00022 -0.00045 -0.00067 -0.00520 73 3PZ -0.00049 0.00006 0.00087 -0.00163 0.00537 74 4XX 0.00023 0.00004 0.00007 -0.00620 0.00582 75 4YY 0.00009 -0.00002 -0.00008 -0.00645 0.00571 76 4ZZ 0.00006 0.00001 -0.00006 -0.00612 0.00560 77 4XY -0.00009 -0.00004 0.00003 -0.00005 -0.00001 78 4XZ -0.00010 -0.00003 -0.00013 -0.00005 0.00002 79 4YZ 0.00005 0.00003 -0.00002 -0.00012 -0.00002 80 8 H 1S 0.00011 0.00004 0.00004 -0.00019 -0.00011 81 2S 0.00004 0.00007 0.00021 0.00148 -0.00073 82 9 C 1S -0.00001 0.00000 -0.00018 0.69587 0.70890 83 2S -0.00001 0.00017 -0.00041 0.03469 0.03685 84 2PX 0.00013 -0.00027 0.00003 -0.00036 -0.00027 85 2PY 0.00004 -0.00012 -0.00015 0.00010 -0.00002 86 2PZ -0.00006 0.00011 -0.00002 0.00042 0.00053 87 3S 0.00095 -0.00180 0.00131 -0.01034 -0.02675 88 3PX -0.00082 0.00110 -0.00064 -0.00027 -0.00017 89 3PY -0.00006 0.00043 0.00045 0.00077 -0.00518 90 3PZ 0.00035 -0.00034 0.00087 -0.00153 -0.00540 91 4XX -0.00012 0.00020 0.00007 -0.00610 -0.00593 92 4YY -0.00008 0.00006 -0.00008 -0.00635 -0.00582 93 4ZZ -0.00003 0.00005 -0.00006 -0.00602 -0.00571 94 4XY -0.00002 0.00009 -0.00003 0.00005 -0.00001 95 4XZ 0.00004 -0.00009 -0.00013 -0.00005 -0.00002 96 4YZ 0.00001 -0.00006 0.00001 0.00012 -0.00002 97 10 H 1S -0.00004 0.00011 0.00004 -0.00019 0.00010 98 2S 0.00003 0.00008 0.00020 0.00146 0.00076 99 11 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 100 2S -0.00002 0.00003 -0.00023 0.00015 0.00026 101 12 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 102 2S 0.00004 0.00000 -0.00023 0.00015 -0.00026 103 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 104 2S -0.00005 -0.00005 -0.00014 -0.00020 -0.00046 105 2PX 0.00004 -0.00003 0.00011 0.00012 0.00014 106 2PY -0.00001 -0.00002 -0.00005 -0.00005 0.00005 107 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00027 108 3S 0.00033 0.00026 0.00111 0.00005 0.00067 109 3PX -0.00022 0.00002 -0.00034 -0.00051 -0.00153 110 3PY 0.00010 -0.00008 -0.00011 0.00015 0.00105 111 3PZ -0.00025 0.00007 -0.00055 -0.00020 -0.00027 112 4XX -0.00004 0.00000 -0.00009 -0.00006 -0.00011 113 4YY -0.00002 -0.00001 -0.00007 -0.00009 -0.00014 114 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 115 4XY -0.00001 0.00001 0.00005 -0.00002 -0.00009 116 4XZ -0.00002 0.00003 -0.00002 0.00005 0.00006 117 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S -0.00006 0.00006 -0.00009 -0.00001 -0.00017 119 2S 0.00001 -0.00020 -0.00021 -0.00038 -0.00046 120 15 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 121 2S 0.00013 -0.00007 0.00018 0.00046 0.00094 122 16 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 123 2S -0.00001 -0.00007 -0.00014 -0.00021 0.00045 124 2PX -0.00005 0.00001 0.00011 0.00012 -0.00014 125 2PY 0.00001 0.00003 0.00005 0.00005 0.00005 126 2PZ -0.00004 0.00000 0.00000 0.00015 -0.00027 127 3S 0.00000 0.00042 0.00111 0.00006 -0.00066 128 3PX 0.00016 -0.00016 -0.00034 -0.00054 0.00152 129 3PY 0.00012 -0.00003 0.00011 -0.00017 0.00105 130 3PZ 0.00021 -0.00015 -0.00055 -0.00021 0.00026 131 4XX 0.00002 -0.00003 -0.00009 -0.00007 0.00011 132 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 133 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 134 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 135 4XZ 0.00003 0.00000 -0.00002 0.00005 -0.00006 136 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 137 17 H 1S 0.00008 -0.00001 -0.00009 -0.00002 0.00017 138 2S -0.00017 -0.00012 -0.00021 -0.00038 0.00045 139 18 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00008 140 2S -0.00014 0.00005 0.00018 0.00048 -0.00093 141 19 O 1S 0.93650 0.32930 -0.00010 -0.00008 0.00019 142 2S 0.02424 0.00858 -0.00013 -0.00016 0.00071 143 2PX 0.00029 0.00010 0.00009 -0.00008 0.00006 144 2PY -0.00076 -0.00025 0.00002 0.00000 -0.00002 145 2PZ 0.00005 0.00003 -0.00006 0.00005 0.00000 146 3S 0.01237 0.00429 0.00191 0.00147 -0.00586 147 3PX 0.00039 0.00003 -0.00062 0.00066 -0.00167 148 3PY -0.00036 -0.00025 0.00000 0.00029 0.00068 149 3PZ -0.00011 -0.00003 0.00039 -0.00031 0.00014 150 4XX -0.00777 -0.00271 -0.00024 -0.00037 0.00051 151 4YY -0.00780 -0.00279 -0.00052 -0.00007 0.00050 152 4ZZ -0.00775 -0.00271 -0.00009 -0.00022 0.00046 153 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 154 4XZ 0.00003 0.00004 0.00016 0.00021 -0.00027 155 4YZ 0.00003 0.00001 0.00021 -0.00002 0.00009 156 20 O 1S -0.32929 0.93651 -0.00010 -0.00007 -0.00019 157 2S -0.00848 0.02427 -0.00013 -0.00015 -0.00071 158 2PX -0.00010 0.00029 0.00009 -0.00008 -0.00006 159 2PY -0.00028 0.00075 -0.00002 0.00000 -0.00002 160 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00440 0.01233 0.00191 0.00136 0.00588 162 3PX -0.00022 0.00032 -0.00062 0.00063 0.00169 163 3PY -0.00003 0.00044 0.00000 -0.00030 0.00068 164 3PZ 0.00004 -0.00010 0.00039 -0.00031 -0.00015 165 4XX 0.00275 -0.00776 -0.00024 -0.00036 -0.00052 166 4YY 0.00270 -0.00783 -0.00052 -0.00006 -0.00051 167 4ZZ 0.00273 -0.00774 -0.00009 -0.00021 -0.00047 168 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 169 4XZ 0.00001 0.00004 0.00016 0.00021 0.00027 170 4YZ 0.00001 -0.00003 -0.00021 0.00002 0.00009 171 21 C 1S 0.00001 0.00002 0.99308 0.00006 0.00000 172 2S 0.00014 0.00029 0.04860 -0.00066 -0.00001 173 2PX 0.00007 0.00015 0.00073 -0.00005 0.00000 174 2PY 0.00037 -0.00018 0.00000 0.00000 0.00017 175 2PZ -0.00009 -0.00018 -0.00049 -0.00005 0.00000 176 3S -0.00127 -0.00265 -0.01443 0.00259 0.00002 177 3PX -0.00024 -0.00049 -0.00109 0.00150 0.00001 178 3PY -0.00100 0.00048 0.00000 0.00000 -0.00002 179 3PZ 0.00029 0.00061 0.00011 -0.00037 0.00000 180 4XX 0.00005 0.00011 -0.00869 0.00004 0.00000 181 4YY 0.00018 0.00037 -0.00875 -0.00006 0.00000 182 4ZZ 0.00005 0.00010 -0.00872 -0.00012 0.00000 183 4XY 0.00013 -0.00006 0.00000 0.00000 0.00002 184 4XZ -0.00004 -0.00009 0.00002 -0.00020 0.00000 185 4YZ -0.00016 0.00008 0.00000 0.00000 0.00003 186 22 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-0.00001 -0.00003 16 2 C 1S -0.68467 0.71969 -0.01005 -0.00929 -0.00689 17 2S -0.03717 0.03645 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY 0.00085 -0.00025 0.00000 0.00001 -0.00001 20 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00005 21 3S 0.03097 -0.01561 0.00090 0.00283 0.00225 22 3PX -0.00094 0.00041 0.00083 0.00038 -0.00009 23 3PY -0.01052 0.00166 0.00006 -0.00084 0.00021 24 3PZ 0.00026 -0.00012 -0.00042 -0.00027 0.00155 25 4XX 0.00564 -0.00642 -0.00006 -0.00008 -0.00009 26 4YY 0.00537 -0.00616 0.00013 -0.00003 0.00000 27 4ZZ 0.00554 -0.00641 0.00000 0.00000 -0.00020 28 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S 0.72020 0.68413 -0.01006 0.00927 -0.00670 32 2S 0.03897 0.03452 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY 0.00086 0.00021 0.00000 0.00001 0.00001 35 2PZ 0.00014 -0.00002 0.00002 0.00011 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2PY 0.68691 126 2PZ 0.68536 127 3S 0.59807 128 3PX 0.34394 129 3PY 0.26667 130 3PZ 0.27946 131 4XX 0.00531 132 4YY -0.00239 133 4ZZ -0.00164 134 4XY 0.00691 135 4XZ 0.00982 136 4YZ 0.00721 137 17 H 1S 0.52739 138 2S 0.32445 139 18 H 1S 0.52874 140 2S 0.33074 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89266 144 2PY 0.95060 145 2PZ 1.05839 146 3S 1.02982 147 3PX 0.49962 148 3PY 0.56959 149 3PZ 0.62483 150 4XX 0.00430 151 4YY -0.00294 152 4ZZ -0.01009 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89271 159 2PY 0.95060 160 2PZ 1.05832 161 3S 1.02984 162 3PX 0.49967 163 3PY 0.56962 164 3PZ 0.62477 165 4XX 0.00430 166 4YY -0.00295 167 4ZZ -0.01009 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71124 173 2PX 0.71552 174 2PY 0.52813 175 2PZ 0.72099 176 3S 0.46332 177 3PX 0.24102 178 3PY 0.11149 179 3PZ 0.23796 180 4XX 0.01225 181 4YY 0.00254 182 4ZZ 0.01381 183 4XY 0.01748 184 4XZ 0.00729 185 4YZ 0.01895 186 22 H 1S 0.54213 187 2S 0.32912 188 23 H 1S 0.53887 189 2S 0.31195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984029 0.342977 -0.049406 0.652716 0.367389 -0.047093 2 C 0.342977 5.068245 0.008555 -0.049400 -0.044067 0.005332 3 C -0.049406 0.008555 5.068143 0.343032 0.005331 -0.044067 4 C 0.652716 -0.049400 0.343032 4.983965 -0.047089 0.367389 5 H 0.367389 -0.044067 0.005331 -0.047089 0.592855 -0.006085 6 H -0.047093 0.005332 -0.044067 0.367389 -0.006085 0.592860 7 C -0.036264 0.344427 -0.046626 -0.016828 0.002528 -0.000006 8 H 0.001914 -0.057198 0.003153 0.001160 0.000257 0.000006 9 C -0.016835 -0.046620 0.344429 -0.036267 -0.000007 0.002530 10 H 0.001162 0.003154 -0.057175 0.001911 0.000006 0.000256 11 H 0.006466 -0.000038 0.369550 -0.033903 -0.000115 -0.006160 12 H -0.033902 0.369551 -0.000038 0.006466 -0.006161 -0.000115 13 C -0.034146 -0.039869 0.345130 -0.027285 -0.000178 0.003723 14 H 0.000925 0.001513 -0.033158 0.005231 0.000021 -0.000204 15 H 0.002035 0.001719 -0.030133 -0.004723 -0.000009 0.000541 16 C -0.027278 0.345111 -0.039866 -0.034153 0.003723 -0.000178 17 H 0.005232 -0.033161 0.001514 0.000925 -0.000204 0.000021 18 H -0.004728 -0.030127 0.001718 0.002036 0.000541 -0.000009 19 O 0.002648 -0.046719 -0.001098 0.000857 -0.000059 0.000003 20 O 0.000858 -0.001106 -0.046729 0.002647 0.000003 -0.000059 21 C -0.000136 0.000726 0.000735 -0.000137 0.000001 0.000001 22 H -0.000114 0.002598 0.002595 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036264 0.001914 -0.016835 0.001162 0.006466 -0.033902 2 C 0.344427 -0.057198 -0.046620 0.003154 -0.000038 0.369551 3 C -0.046626 0.003153 0.344429 -0.057175 0.369550 -0.000038 4 C -0.016828 0.001160 -0.036267 0.001911 -0.033903 0.006466 5 H 0.002528 0.000257 -0.000007 0.000006 -0.000115 -0.006161 6 H -0.000006 0.000006 0.002530 0.000256 -0.006160 -0.000115 7 C 4.901015 0.374901 0.326146 -0.034076 0.005106 -0.035561 8 H 0.374901 0.607854 -0.034074 -0.005358 -0.000130 -0.004829 9 C 0.326146 -0.034074 4.901135 0.374893 -0.035564 0.005106 10 H -0.034076 -0.005358 0.374893 0.607834 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035564 -0.004831 0.608522 0.000001 12 H -0.035561 -0.004829 0.005106 -0.000130 0.000001 0.608525 13 C -0.024027 0.000034 -0.025013 0.005563 -0.040288 0.005117 14 H 0.002703 -0.000033 -0.010017 0.000240 -0.001191 -0.000133 15 H 0.000180 0.000008 0.004389 -0.000132 -0.002430 -0.000147 16 C -0.025002 0.005564 -0.024034 0.000034 0.005117 -0.040298 17 H -0.010009 0.000240 0.002703 -0.000033 -0.000133 -0.001192 18 H 0.004389 -0.000132 0.000180 0.000008 -0.000147 -0.002430 19 O 0.219264 -0.044325 -0.031260 0.002536 -0.000068 0.000921 20 O -0.031245 0.002536 0.219241 -0.044321 0.000921 -0.000068 21 C -0.053689 0.005786 -0.053699 0.005783 -0.000360 -0.000361 22 H 0.002389 -0.000563 0.002399 -0.000563 0.000075 0.000075 23 H 0.002744 0.000196 0.002739 0.000197 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034146 0.000925 0.002035 -0.027278 0.005232 -0.004728 2 C -0.039869 0.001513 0.001719 0.345111 -0.033161 -0.030127 3 C 0.345130 -0.033158 -0.030133 -0.039866 0.001514 0.001718 4 C -0.027285 0.005231 -0.004723 -0.034153 0.000925 0.002036 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024027 0.002703 0.000180 -0.025002 -0.010009 0.004389 8 H 0.000034 -0.000033 0.000008 0.005564 0.000240 -0.000132 9 C -0.025013 -0.010017 0.004389 -0.024034 0.002703 0.000180 10 H 0.005563 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040288 -0.001191 -0.002430 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040298 -0.001192 -0.002430 13 C 5.092617 0.360278 0.368140 0.356035 -0.034280 -0.031221 14 H 0.360278 0.592698 -0.035497 -0.034274 -0.010892 0.004335 15 H 0.368140 -0.035497 0.593574 -0.031222 0.004335 -0.011334 16 C 0.356035 -0.034274 -0.031222 5.092631 0.360277 0.368145 17 H -0.034280 -0.010892 0.004335 0.360277 0.592736 -0.035496 18 H -0.031221 0.004335 -0.011334 0.368145 -0.035496 0.593556 19 O 0.000938 -0.000405 -0.000018 -0.002130 0.010276 0.000184 20 O -0.002140 0.010293 0.000184 0.000942 -0.000406 -0.000019 21 C 0.000530 -0.000876 0.000028 0.000533 -0.000876 0.000028 22 H -0.001000 0.000131 0.000003 -0.001003 0.000133 0.000004 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.002648 0.000858 -0.000136 -0.000114 0.000015 2 C -0.046719 -0.001106 0.000726 0.002598 -0.000398 3 C -0.001098 -0.046729 0.000735 0.002595 -0.000398 4 C 0.000857 0.002647 -0.000137 -0.000114 0.000015 5 H -0.000059 0.000003 0.000001 0.000001 0.000000 6 H 0.000003 -0.000059 0.000001 0.000001 0.000000 7 C 0.219264 -0.031245 -0.053689 0.002389 0.002744 8 H -0.044325 0.002536 0.005786 -0.000563 0.000196 9 C -0.031260 0.219241 -0.053699 0.002399 0.002739 10 H 0.002536 -0.044321 0.005783 -0.000563 0.000197 11 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 12 H 0.000921 -0.000068 -0.000361 0.000075 -0.000002 13 C 0.000938 -0.002140 0.000530 -0.001000 0.000144 14 H -0.000405 0.010293 -0.000876 0.000131 0.000142 15 H -0.000018 0.000184 0.000028 0.000003 -0.000002 16 C -0.002130 0.000942 0.000533 -0.001003 0.000144 17 H 0.010276 -0.000406 -0.000876 0.000133 0.000142 18 H 0.000184 -0.000019 0.000028 0.000004 -0.000002 19 O 8.286356 -0.046056 0.254754 -0.052607 -0.034343 20 O -0.046056 8.286408 0.254734 -0.052608 -0.034347 21 C 0.254754 0.254734 4.661045 0.347641 0.371802 22 H -0.052607 -0.052608 0.347641 0.684274 -0.062493 23 H -0.034343 -0.034347 0.371802 -0.062493 0.604525 Mulliken charges: 1 1 C -0.118464 2 C -0.145205 3 C -0.145192 4 C -0.118453 5 H 0.131319 6 H 0.131318 7 C 0.127541 8 H 0.143033 9 C 0.127499 10 H 0.143042 11 H 0.129604 12 H 0.129604 13 C -0.278802 14 H 0.148171 15 H 0.140511 16 C -0.278820 17 H 0.148151 18 H 0.140521 19 O -0.519649 20 O -0.519666 21 C 0.206010 22 H 0.128746 23 H 0.149180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012855 2 C -0.015601 3 C -0.015587 4 C 0.012865 7 C 0.270573 9 C 0.270541 13 C 0.009880 16 C 0.009852 19 O -0.519649 20 O -0.519666 21 C 0.483936 Electronic spatial extent (au): = 1324.6656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3632 Y= 0.0001 Z= 0.1188 Tot= 1.3684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5436 YY= -66.7325 ZZ= -63.3264 XY= 0.0012 XZ= -2.0303 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3239 YY= -1.8650 ZZ= 1.5411 XY= 0.0012 XZ= -2.0303 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2933 YYY= 0.0038 ZZZ= -2.6991 XYY= 9.5757 XXY= -0.0033 XXZ= 1.7912 XZZ= -6.5509 YZZ= -0.0018 YYZ= -2.7127 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7721 YYYY= -450.9147 ZZZZ= -383.5326 XXXY= 0.0135 XXXZ= -15.5660 YYYX= 0.0054 YYYZ= 0.0028 ZZZX= 8.5373 ZZZY= 0.0043 XXYY= -233.9721 XXZZ= -209.4076 YYZZ= -136.5697 XXYZ= 0.0030 YYXZ= -4.0926 ZZXY= -0.0037 N-N= 6.751355093625D+02 E-N=-2.515435458061D+03 KE= 4.958035583169D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026805 2 O -19.147628 29.026776 3 O -10.277418 15.889686 4 O -10.240724 15.887570 5 O -10.240545 15.896268 6 O -10.193962 15.895413 7 O -10.193933 15.886189 8 O -10.185455 15.874844 9 O -10.184628 15.888812 10 O -10.183854 15.882922 11 O -10.183659 15.889397 12 O -1.066413 2.259678 13 O -0.980052 2.722390 14 O -0.861543 1.371607 15 O -0.749165 1.541694 16 O -0.748110 1.508398 17 O -0.740327 1.544607 18 O -0.638085 1.724065 19 O -0.614196 1.554663 20 O -0.590723 1.503598 21 O -0.586757 1.470892 22 O -0.525122 0.984660 23 O -0.508035 1.065326 24 O -0.495028 1.515955 25 O -0.479263 1.456250 26 O -0.448407 1.108726 27 O -0.430725 1.554904 28 O -0.428834 1.401380 29 O -0.406585 1.371396 30 O -0.403554 1.311223 31 O -0.397142 1.177380 32 O -0.385161 1.203640 33 O -0.372624 1.538871 34 O -0.352645 1.601605 35 O -0.329337 2.133534 36 O -0.321978 1.647444 37 O -0.302650 1.509819 38 O -0.301918 1.546132 39 O -0.260840 1.627104 40 O -0.259820 2.131651 41 O -0.236971 1.768507 42 V 0.011860 1.423210 43 V 0.077400 0.945644 44 V 0.096172 1.104024 45 V 0.109630 1.075196 46 V 0.122982 1.951810 47 V 0.130577 1.238545 48 V 0.138360 1.343347 49 V 0.141281 1.025301 50 V 0.154958 1.156859 51 V 0.171042 1.260737 52 V 0.171108 1.662478 53 V 0.171816 1.353925 54 V 0.198258 2.054065 55 V 0.200765 1.223637 56 V 0.210027 1.422149 57 V 0.212937 1.702576 58 V 0.224743 1.708891 59 V 0.225744 1.204671 60 V 0.241478 1.600246 61 V 0.243975 1.642023 62 V 0.253039 1.649175 63 V 0.279778 1.702615 64 V 0.314221 2.572238 65 V 0.344479 1.867555 66 V 0.395226 2.123084 67 V 0.422559 2.116411 68 V 0.486227 1.664132 69 V 0.499970 1.952454 70 V 0.514792 1.786907 71 V 0.531310 1.877846 72 V 0.548100 2.567949 73 V 0.556620 2.002437 74 V 0.562647 2.261529 75 V 0.592813 2.311922 76 V 0.598845 2.405932 77 V 0.604357 2.359837 78 V 0.622753 2.207130 79 V 0.639546 2.525691 80 V 0.640680 2.277181 81 V 0.661553 2.342037 82 V 0.676349 2.524599 83 V 0.678799 2.648631 84 V 0.710294 2.396099 85 V 0.712876 2.251973 86 V 0.768183 2.261346 87 V 0.791202 2.058409 88 V 0.805282 2.667749 89 V 0.809803 2.234756 90 V 0.829248 2.505188 91 V 0.830105 2.669840 92 V 0.839620 2.729067 93 V 0.844204 2.728912 94 V 0.852918 2.491667 95 V 0.859812 2.571842 96 V 0.865721 2.696815 97 V 0.879982 2.626091 98 V 0.898065 2.562381 99 V 0.913465 2.659930 100 V 0.913656 2.391477 101 V 0.933584 2.693693 102 V 0.937613 2.786210 103 V 0.942147 2.781187 104 V 0.961617 2.412113 105 V 1.031202 2.555674 106 V 1.036593 2.761373 107 V 1.074043 2.327788 108 V 1.103304 2.818450 109 V 1.113363 3.133994 110 V 1.161700 2.395367 111 V 1.173696 2.571808 112 V 1.204085 2.572515 113 V 1.222004 2.318107 114 V 1.259611 2.509872 115 V 1.305520 2.580234 116 V 1.331861 2.540138 117 V 1.377204 2.967979 118 V 1.393686 2.869591 119 V 1.490006 2.675616 120 V 1.494211 2.633094 121 V 1.537444 2.718234 122 V 1.581929 2.733813 123 V 1.589738 2.702948 124 V 1.635979 2.843523 125 V 1.640490 2.937934 126 V 1.677465 2.901104 127 V 1.698058 2.990627 128 V 1.718198 3.021723 129 V 1.731255 2.966313 130 V 1.761496 3.077031 131 V 1.776039 3.023129 132 V 1.792734 3.070064 133 V 1.823321 3.323502 134 V 1.826907 3.009071 135 V 1.865801 3.321710 136 V 1.897137 3.230557 137 V 1.923870 3.305464 138 V 1.932182 3.384977 139 V 1.966460 3.813378 140 V 1.990868 3.478280 141 V 2.009043 3.688810 142 V 2.025392 3.448777 143 V 2.048515 3.456397 144 V 2.050570 3.711171 145 V 2.072626 3.503080 146 V 2.101615 3.515368 147 V 2.118541 3.565990 148 V 2.124763 3.541557 149 V 2.188207 3.443887 150 V 2.198816 3.723310 151 V 2.202672 3.985470 152 V 2.236059 3.747346 153 V 2.251549 3.643524 154 V 2.306362 3.762251 155 V 2.350959 3.728506 156 V 2.371641 3.810875 157 V 2.384981 3.778488 158 V 2.406230 3.737897 159 V 2.428231 3.970067 160 V 2.437812 3.882902 161 V 2.447166 3.882200 162 V 2.473024 3.927455 163 V 2.534593 3.959023 164 V 2.574846 4.025827 165 V 2.608702 4.255682 166 V 2.661675 4.187876 167 V 2.666890 4.142307 168 V 2.697125 4.224028 169 V 2.697351 4.170115 170 V 2.731077 4.242101 171 V 2.774367 4.458721 172 V 2.786489 4.314536 173 V 2.823454 4.367658 174 V 2.871907 4.586287 175 V 2.895169 4.661615 176 V 2.913327 4.624310 177 V 2.998305 4.599541 178 V 3.151920 5.081261 179 V 3.997362 10.765632 180 V 4.170985 10.159035 181 V 4.184589 10.552248 182 V 4.264419 10.282763 183 V 4.281462 10.292346 184 V 4.416806 10.680818 185 V 4.428311 10.553478 186 V 4.557163 10.557339 187 V 4.564977 10.641488 188 V 4.709441 11.103133 189 V 5.028433 12.111732 Total kinetic energy from orbitals= 4.958035583168D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004582546 -0.001265138 0.002557736 2 6 0.002744507 0.001818452 -0.004828609 3 6 0.002705025 -0.001809725 -0.004873127 4 6 -0.004563778 0.001264935 0.002562129 5 1 0.006970732 -0.000394304 -0.003538637 6 1 0.006966585 0.000397131 -0.003536889 7 6 -0.012771606 0.007503588 0.002761040 8 1 0.006814023 -0.006271354 0.006265666 9 6 -0.012761100 -0.007507976 0.002817004 10 1 0.006818360 0.006256014 0.006243581 11 1 -0.000218113 0.008648696 -0.000998632 12 1 -0.000226794 -0.008650613 -0.001021500 13 6 -0.003388515 -0.007561017 0.007598157 14 1 0.005287990 0.001216256 -0.002950461 15 1 -0.003988055 0.000770877 -0.004263093 16 6 -0.003390912 0.007542734 0.007575654 17 1 0.005282004 -0.001207003 -0.002942448 18 1 -0.003989058 -0.000764991 -0.004256570 19 8 -0.003187191 -0.013079031 0.004450822 20 8 -0.003171183 0.013089914 0.004435236 21 6 0.018803223 0.000002852 -0.023580265 22 1 -0.007527234 -0.000007611 -0.000015174 23 1 0.001373636 0.000007316 0.009538381 ------------------------------------------------------------------- Cartesian Forces: Max 0.023580265 RMS 0.006553600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013074165 RMS 0.003038699 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23749 0.24147 Eigenvalues --- 0.25431 0.25785 0.27143 0.27712 0.27805 Eigenvalues --- 0.29931 0.32904 0.32905 0.32937 0.32942 Eigenvalues --- 0.33156 0.33158 0.33287 0.33288 0.33745 Eigenvalues --- 0.33780 0.36136 0.36217 0.36217 0.36262 Eigenvalues --- 0.39152 0.39357 0.50946 RFO step: Lambda=-7.83110193D-03 EMin= 3.62588665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02385418 RMS(Int)= 0.00060760 Iteration 2 RMS(Cart)= 0.00054796 RMS(Int)= 0.00029707 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86820 0.00116 0.00000 0.00191 0.00186 2.87007 R2 2.53606 -0.00449 0.00000 -0.01017 -0.01027 2.52579 R3 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R4 2.93617 -0.00191 0.00000 -0.00695 -0.00684 2.92934 R5 2.09220 -0.00864 0.00000 -0.02566 -0.02566 2.06654 R6 2.93047 -0.00018 0.00000 0.00117 0.00109 2.93156 R7 2.86817 0.00117 0.00000 0.00192 0.00188 2.87005 R8 2.93629 -0.00193 0.00000 -0.00701 -0.00690 2.92940 R9 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R10 2.93041 -0.00017 0.00000 0.00120 0.00112 2.93152 R11 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R12 2.09162 -0.00851 0.00000 -0.02524 -0.02524 2.06638 R13 2.94321 -0.00461 0.00000 -0.01535 -0.01518 2.92802 R14 2.72830 -0.00480 0.00000 -0.01174 -0.01178 2.71652 R15 2.09154 -0.00848 0.00000 -0.02516 -0.02516 2.06638 R16 2.72840 -0.00482 0.00000 -0.01179 -0.01183 2.71657 R17 2.08778 -0.00609 0.00000 -0.01793 -0.01793 2.06985 R18 2.08550 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R19 2.91802 0.00363 0.00000 0.01767 0.01743 2.93546 R20 2.08775 -0.00607 0.00000 -0.01790 -0.01790 2.06985 R21 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R22 2.71850 -0.01307 0.00000 -0.03316 -0.03302 2.68547 R23 2.71850 -0.01307 0.00000 -0.03315 -0.03302 2.68548 R24 2.07703 -0.00122 0.00000 -0.00354 -0.00354 2.07349 R25 2.07763 -0.00400 0.00000 -0.01158 -0.01158 2.06605 A1 1.99980 -0.00017 0.00000 -0.00582 -0.00588 1.99393 A2 2.07996 0.00512 0.00000 0.03293 0.03295 2.11291 A3 2.20331 -0.00493 0.00000 -0.02704 -0.02702 2.17629 A4 1.84541 0.00091 0.00000 0.01529 0.01531 1.86072 A5 1.97468 -0.00101 0.00000 -0.01276 -0.01273 1.96196 A6 1.87386 0.00149 0.00000 0.01246 0.01249 1.88635 A7 1.92801 -0.00022 0.00000 -0.01020 -0.01024 1.91777 A8 1.90747 -0.00101 0.00000 -0.00725 -0.00727 1.90020 A9 1.93121 -0.00011 0.00000 0.00333 0.00322 1.93444 A10 1.84544 0.00091 0.00000 0.01530 0.01532 1.86076 A11 1.97471 -0.00101 0.00000 -0.01278 -0.01275 1.96196 A12 1.87393 0.00149 0.00000 0.01242 0.01245 1.88638 A13 1.92785 -0.00021 0.00000 -0.01009 -0.01012 1.91773 A14 1.90734 -0.00100 0.00000 -0.00721 -0.00723 1.90011 A15 1.93136 -0.00012 0.00000 0.00323 0.00312 1.93448 A16 1.99982 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A17 2.20326 -0.00493 0.00000 -0.02701 -0.02699 2.17627 A18 2.07998 0.00511 0.00000 0.03291 0.03294 2.11292 A19 1.95091 -0.00290 0.00000 -0.03692 -0.03833 1.91257 A20 1.91453 0.00026 0.00000 -0.00343 -0.00357 1.91096 A21 1.95095 0.00336 0.00000 0.03599 0.03589 1.98685 A22 1.99173 -0.00099 0.00000 -0.03059 -0.03172 1.96001 A23 1.81451 0.00221 0.00000 0.04222 0.04290 1.85740 A24 1.83640 -0.00156 0.00000 -0.00050 -0.00066 1.83574 A25 1.91453 0.00027 0.00000 -0.00341 -0.00355 1.91098 A26 1.95101 -0.00290 0.00000 -0.03694 -0.03835 1.91266 A27 1.95076 0.00337 0.00000 0.03607 0.03597 1.98673 A28 1.99175 -0.00099 0.00000 -0.03060 -0.03173 1.96003 A29 1.83642 -0.00157 0.00000 -0.00053 -0.00069 1.83573 A30 1.81455 0.00220 0.00000 0.04219 0.04286 1.85741 A31 1.90693 0.00012 0.00000 -0.00071 -0.00065 1.90628 A32 1.91166 -0.00082 0.00000 -0.01316 -0.01312 1.89853 A33 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A34 1.85898 -0.00023 0.00000 0.00187 0.00174 1.86072 A35 1.93616 0.00126 0.00000 0.01250 0.01240 1.94856 A36 1.92925 0.00113 0.00000 0.00999 0.00991 1.93917 A37 1.91981 -0.00144 0.00000 -0.01042 -0.01044 1.90937 A38 1.90694 0.00013 0.00000 -0.00069 -0.00063 1.90631 A39 1.91160 -0.00082 0.00000 -0.01315 -0.01311 1.89849 A40 1.93615 0.00126 0.00000 0.01251 0.01241 1.94857 A41 1.92926 0.00113 0.00000 0.00999 0.00991 1.93917 A42 1.85903 -0.00024 0.00000 0.00182 0.00168 1.86072 A43 1.91060 -0.00019 0.00000 -0.00796 -0.00770 1.90290 A44 1.91059 -0.00018 0.00000 -0.00794 -0.00768 1.90292 A45 1.87062 0.00350 0.00000 0.01806 0.01781 1.88842 A46 1.91193 0.00110 0.00000 0.00985 0.00970 1.92162 A47 1.87354 0.00158 0.00000 0.02214 0.02145 1.89499 A48 1.91198 0.00109 0.00000 0.00975 0.00960 1.92158 A49 1.87348 0.00159 0.00000 0.02225 0.02156 1.89503 A50 2.01659 -0.00805 0.00000 -0.07558 -0.07551 1.94108 D1 -1.03107 0.00087 0.00000 0.00291 0.00268 -1.02839 D2 3.13977 0.00112 0.00000 0.01277 0.01265 -3.13076 D3 1.00391 0.00086 0.00000 0.00796 0.00805 1.01196 D4 2.12571 0.00019 0.00000 -0.00162 -0.00184 2.12387 D5 0.01336 0.00044 0.00000 0.00824 0.00814 0.02150 D6 -2.12250 0.00018 0.00000 0.00343 0.00354 -2.11897 D7 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00001 D8 -3.12510 -0.00084 0.00000 -0.00555 -0.00534 -3.13044 D9 3.12507 0.00084 0.00000 0.00560 0.00539 3.13046 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 -1.25062 0.00279 0.00000 0.07053 0.07004 -1.18058 D12 0.97671 -0.00051 0.00000 -0.00051 -0.00037 0.97634 D13 3.00674 -0.00027 0.00000 0.01823 0.01845 3.02519 D14 0.89174 0.00201 0.00000 0.05876 0.05820 0.94993 D15 3.11906 -0.00130 0.00000 -0.01228 -0.01221 3.10686 D16 -1.13408 -0.00105 0.00000 0.00646 0.00661 -1.12748 D17 3.02048 0.00107 0.00000 0.05156 0.05100 3.07148 D18 -1.03538 -0.00223 0.00000 -0.01948 -0.01940 -1.05478 D19 0.99466 -0.00199 0.00000 -0.00074 -0.00059 0.99407 D20 -0.95504 -0.00015 0.00000 -0.00559 -0.00572 -0.96077 D21 -3.08432 -0.00087 0.00000 -0.01400 -0.01404 -3.09835 D22 1.16868 -0.00019 0.00000 -0.00836 -0.00836 1.16032 D23 1.03871 0.00120 0.00000 0.01524 0.01516 1.05387 D24 -1.09056 0.00047 0.00000 0.00683 0.00685 -1.08371 D25 -3.12075 0.00115 0.00000 0.01247 0.01252 -3.10823 D26 -3.11767 0.00019 0.00000 -0.00014 -0.00029 -3.11796 D27 1.03625 -0.00053 0.00000 -0.00856 -0.00861 1.02764 D28 -0.99394 0.00014 0.00000 -0.00291 -0.00293 -0.99688 D29 1.03109 -0.00087 0.00000 -0.00299 -0.00275 1.02834 D30 -2.12581 -0.00019 0.00000 0.00162 0.00184 -2.12397 D31 -3.13990 -0.00112 0.00000 -0.01270 -0.01259 3.13069 D32 -0.01362 -0.00044 0.00000 -0.00810 -0.00800 -0.02162 D33 -1.00379 -0.00087 0.00000 -0.00807 -0.00816 -1.01194 D34 2.12250 -0.00019 0.00000 -0.00346 -0.00356 2.11893 D35 -0.97643 0.00051 0.00000 0.00045 0.00031 -0.97612 D36 1.25101 -0.00279 0.00000 -0.07061 -0.07011 1.18089 D37 -3.00637 0.00027 0.00000 -0.01830 -0.01852 -3.02489 D38 -3.11875 0.00129 0.00000 0.01218 0.01210 -3.10665 D39 -0.89132 -0.00201 0.00000 -0.05888 -0.05832 -0.94964 D40 1.13449 0.00105 0.00000 -0.00657 -0.00673 1.12776 D41 1.03570 0.00223 0.00000 0.01940 0.01932 1.05502 D42 -3.02005 -0.00107 0.00000 -0.05166 -0.05110 -3.07115 D43 -0.99424 0.00199 0.00000 0.00065 0.00049 -0.99376 D44 3.08423 0.00087 0.00000 0.01402 0.01406 3.09828 D45 -1.16881 0.00020 0.00000 0.00843 0.00843 -1.16038 D46 0.95495 0.00015 0.00000 0.00564 0.00578 0.96073 D47 1.09046 -0.00048 0.00000 -0.00682 -0.00684 1.08362 D48 3.12061 -0.00115 0.00000 -0.01241 -0.01246 3.10815 D49 -1.03881 -0.00120 0.00000 -0.01520 -0.01512 -1.05393 D50 -1.03616 0.00053 0.00000 0.00846 0.00851 -1.02766 D51 0.99399 -0.00015 0.00000 0.00286 0.00288 0.99687 D52 3.11775 -0.00020 0.00000 0.00008 0.00023 3.11797 D53 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00014 D54 -2.20470 0.00444 0.00000 0.07603 0.07570 -2.12900 D55 2.10070 0.00323 0.00000 0.04070 0.04053 2.14124 D56 2.20416 -0.00444 0.00000 -0.07591 -0.07557 2.12858 D57 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00028 D58 -1.97813 -0.00121 0.00000 -0.03526 -0.03509 -2.01322 D59 -2.10132 -0.00322 0.00000 -0.04051 -0.04035 -2.14167 D60 1.97736 0.00121 0.00000 0.03547 0.03530 2.01266 D61 -0.00042 0.00001 0.00000 0.00013 0.00013 -0.00029 D62 -1.88021 -0.00144 0.00000 -0.01823 -0.01830 -1.89851 D63 2.29575 -0.00108 0.00000 -0.01880 -0.01964 2.27611 D64 0.19673 -0.00028 0.00000 -0.00348 -0.00335 0.19338 D65 1.88081 0.00143 0.00000 0.01805 0.01812 1.89892 D66 -0.19603 0.00027 0.00000 0.00326 0.00312 -0.19291 D67 -2.29510 0.00108 0.00000 0.01861 0.01945 -2.27565 D68 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D69 2.11188 0.00002 0.00000 0.00036 0.00029 2.11217 D70 -2.11312 0.00123 0.00000 0.01676 0.01680 -2.09632 D71 -2.11177 -0.00002 0.00000 -0.00037 -0.00029 -2.11207 D72 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D73 2.05824 0.00121 0.00000 0.01642 0.01653 2.07477 D74 2.11329 -0.00124 0.00000 -0.01683 -0.01687 2.09642 D75 -2.05807 -0.00121 0.00000 -0.01645 -0.01656 -2.07463 D76 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D77 -0.32292 -0.00047 0.00000 0.00158 0.00139 -0.32152 D78 1.75011 0.00344 0.00000 0.02900 0.02912 1.77924 D79 -2.33093 -0.00479 0.00000 -0.04376 -0.04419 -2.37513 D80 0.32262 0.00048 0.00000 -0.00148 -0.00130 0.32133 D81 -1.75037 -0.00345 0.00000 -0.02896 -0.02909 -1.77946 D82 2.33068 0.00479 0.00000 0.04378 0.04422 2.37490 Item Value Threshold Converged? Maximum Force 0.013074 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133677 0.001800 NO RMS Displacement 0.023894 0.001200 NO Predicted change in Energy=-4.218937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021909 0.668663 -0.665055 2 6 0 0.793700 1.291964 -0.024996 3 6 0 0.793936 -1.291901 -0.025914 4 6 0 2.022019 -0.667925 -0.665535 5 1 0 2.818922 1.287474 -1.068881 6 1 0 2.819160 -1.286297 -1.069784 7 6 0 -0.431654 0.774953 -0.821323 8 1 0 -0.413196 1.190180 -1.832733 9 6 0 -0.431592 -0.774491 -0.821775 10 1 0 -0.413379 -1.189144 -1.833421 11 1 0 0.819919 -2.384840 -0.052228 12 1 0 0.819527 2.384928 -0.050458 13 6 0 0.697521 -0.777203 1.434328 14 1 0 -0.207649 -1.181439 1.900142 15 1 0 1.545433 -1.171601 2.003745 16 6 0 0.697403 0.776173 1.434889 17 1 0 -0.207794 1.179942 1.901059 18 1 0 1.545295 1.170289 2.004524 19 8 0 -1.696254 1.151153 -0.250594 20 8 0 -1.696023 -1.151117 -0.250892 21 6 0 -2.312270 -0.000113 0.310305 22 1 0 -2.189142 -0.000267 1.400617 23 1 0 -3.369438 -0.000155 0.031531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518775 0.000000 3 C 2.400048 2.583866 0.000000 4 C 1.336588 2.400046 1.518766 0.000000 5 H 1.086845 2.278429 3.441151 2.149727 0.000000 6 H 2.149717 3.441148 2.278426 1.086846 2.573771 7 C 2.460830 1.550138 2.531133 2.850733 3.300031 8 H 2.750488 2.175975 3.298862 3.277983 3.322577 9 C 2.850775 2.531093 1.550170 2.460889 3.857278 10 H 3.278285 3.298990 2.176063 2.750780 4.143178 11 H 3.338296 3.676999 1.093564 2.183801 4.302962 12 H 2.183808 1.093565 3.677000 3.338295 2.497833 13 C 2.872620 2.533837 1.551296 2.485088 3.876763 14 H 3.869631 3.290377 2.173722 3.437705 4.906196 15 H 3.276598 3.278726 2.167656 2.757876 4.136406 16 C 2.485083 1.551315 2.533810 2.872596 3.321315 17 H 3.437720 2.173759 3.290395 3.869636 4.241829 18 H 2.757797 2.167638 3.278658 3.276509 3.328915 19 O 3.772175 2.504115 3.495718 4.160141 4.590750 20 O 4.160065 3.495482 2.504063 3.772166 5.196206 21 C 4.492627 3.380671 3.380870 4.492694 5.467098 22 H 4.737870 3.549589 3.549939 4.737998 5.730392 23 H 5.477150 4.359413 4.359541 5.477192 6.415972 6 7 8 9 10 6 H 0.000000 7 C 3.857236 0.000000 8 H 4.142843 1.093483 0.000000 9 C 3.300127 1.549444 2.209594 0.000000 10 H 3.322933 2.209605 2.379324 1.093479 0.000000 11 H 2.497835 3.484571 4.179897 2.179841 2.474542 12 H 4.302958 2.179840 2.474577 3.484559 4.180072 13 C 3.321311 2.961788 3.972150 2.522876 3.475914 14 H 4.241819 3.359170 4.427322 2.761266 3.739235 15 H 3.328981 3.959665 4.912514 3.471294 4.308258 16 C 3.876728 2.522947 3.475943 2.961708 3.972173 17 H 4.906189 2.761429 3.739451 3.359124 4.427321 18 H 4.136292 3.471315 4.308204 3.959572 4.912550 19 O 5.196267 1.437522 2.037382 2.373546 3.102918 20 O 4.590831 2.373556 3.103150 1.437547 2.037405 21 C 5.467219 2.327665 3.100950 2.327706 3.100830 22 H 5.730605 2.937132 3.876300 2.937248 3.876308 23 H 6.416058 3.155745 3.692120 3.155736 3.691887 11 12 13 14 15 11 H 0.000000 12 H 4.769768 0.000000 13 C 2.193018 3.495504 0.000000 14 H 2.513129 4.192720 1.095318 0.000000 15 H 2.495063 4.170802 1.094869 1.756168 0.000000 16 C 3.495501 2.193003 1.553376 2.206315 2.199222 17 H 4.192755 2.513125 2.206321 2.361382 2.934980 18 H 4.170772 2.495003 2.199220 2.935018 2.341890 19 O 4.344390 2.809165 3.505378 3.504654 4.581022 20 O 2.809182 4.344166 2.951072 2.615936 3.948523 21 C 3.953349 3.953065 3.305471 2.890077 4.372870 22 H 4.105045 4.104493 2.989580 2.360298 3.960156 23 H 4.821250 4.821076 4.371705 3.857986 5.423824 16 17 18 19 20 16 C 0.000000 17 H 1.095320 0.000000 18 H 1.094867 1.756166 0.000000 19 O 2.951450 2.616477 3.948869 0.000000 20 O 3.504966 3.504219 4.580607 2.302270 0.000000 21 C 3.305365 2.889956 4.372760 1.421090 1.421096 22 H 2.989343 2.359889 3.959915 2.072488 2.072463 23 H 4.371647 3.857947 5.423767 2.050525 2.050560 21 22 23 21 C 0.000000 22 H 1.097242 0.000000 23 H 1.093307 1.807622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027580 0.668650 -0.668125 2 6 0 0.799375 1.291958 -0.028067 3 6 0 0.799596 -1.291907 -0.028985 4 6 0 2.027683 -0.667938 -0.668605 5 1 0 2.824597 1.287456 -1.071951 6 1 0 2.824819 -1.286314 -1.072854 7 6 0 -0.425982 0.774955 -0.824393 8 1 0 -0.407521 1.190181 -1.835803 9 6 0 -0.425929 -0.774489 -0.824845 10 1 0 -0.407718 -1.189143 -1.836491 11 1 0 0.825573 -2.384846 -0.055298 12 1 0 0.825208 2.384922 -0.053528 13 6 0 0.703184 -0.777208 1.431258 14 1 0 -0.201989 -1.181439 1.897072 15 1 0 1.551093 -1.171611 2.000674 16 6 0 0.703075 0.776168 1.431818 17 1 0 -0.202120 1.179942 1.897988 18 1 0 1.550969 1.170279 2.001454 19 8 0 -1.690580 1.151162 -0.253665 20 8 0 -1.690362 -1.151108 -0.253962 21 6 0 -2.306603 -0.000100 0.307234 22 1 0 -2.183475 -0.000255 1.397546 23 1 0 -3.363771 -0.000136 0.028460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131473 1.1749618 1.0760960 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8592566142 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\peoductexo631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000141 0.000004 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.584501396 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002339359 0.003884814 0.000512793 2 6 0.000844144 0.000364746 -0.001048538 3 6 0.000828834 -0.000360830 -0.001065622 4 6 -0.002333142 -0.003883385 0.000507559 5 1 0.000594877 -0.000883766 -0.000155020 6 1 0.000593034 0.000883039 -0.000155021 7 6 -0.004576878 0.002797597 0.001409286 8 1 0.000657870 -0.000474095 -0.000635047 9 6 -0.004580194 -0.002803786 0.001427532 10 1 0.000663214 0.000473350 -0.000636722 11 1 -0.000145535 -0.000327414 0.000213322 12 1 -0.000147517 0.000326946 0.000209134 13 6 0.000469187 -0.000846908 0.001470849 14 1 -0.000184686 0.000447022 -0.000573040 15 1 0.000097210 0.000524570 0.000120192 16 6 0.000466873 0.000846188 0.001461489 17 1 -0.000184473 -0.000445985 -0.000573551 18 1 0.000097049 -0.000524130 0.000122922 19 8 0.002389988 -0.005037167 0.000441375 20 8 0.002389960 0.005039295 0.000431473 21 6 0.008428777 0.000001312 -0.007960713 22 1 -0.001888612 0.000000062 0.002515348 23 1 -0.002140621 -0.000001478 0.001959999 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428777 RMS 0.002203871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005109797 RMS 0.000931353 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6776D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15549 0.15994 Eigenvalues --- 0.16328 0.19020 0.20794 0.23704 0.24189 Eigenvalues --- 0.25245 0.25774 0.27138 0.27760 0.27792 Eigenvalues --- 0.29953 0.32054 0.32905 0.32923 0.32940 Eigenvalues --- 0.33108 0.33157 0.33251 0.33288 0.33746 Eigenvalues --- 0.34367 0.35008 0.36132 0.36217 0.36267 Eigenvalues --- 0.39358 0.39461 0.51663 RFO step: Lambda=-5.92951233D-04 EMin= 3.65441209D-03 Quartic linear search produced a step of 0.10649. Iteration 1 RMS(Cart)= 0.00894734 RMS(Int)= 0.00009041 Iteration 2 RMS(Cart)= 0.00007445 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87007 -0.00170 0.00020 -0.00626 -0.00606 2.86401 R2 2.52579 0.00265 -0.00109 0.00541 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.92934 -0.00014 -0.00073 -0.00004 -0.00076 2.92858 R5 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R6 2.93156 0.00115 0.00012 0.00434 0.00444 2.93600 R7 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R8 2.92940 -0.00014 -0.00073 -0.00009 -0.00081 2.92859 R9 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R10 2.93152 0.00116 0.00012 0.00437 0.00448 2.93600 R11 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R12 2.06638 0.00042 -0.00269 0.00220 -0.00049 2.06589 R13 2.92802 0.00059 -0.00162 0.00648 0.00486 2.93288 R14 2.71652 -0.00510 -0.00125 -0.01357 -0.01484 2.70168 R15 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06590 R16 2.71657 -0.00511 -0.00126 -0.01359 -0.01487 2.70170 R17 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93546 0.00055 0.00186 0.00090 0.00272 2.93817 R20 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R21 2.06900 -0.00005 -0.00176 0.00035 -0.00140 2.06759 R22 2.68547 -0.00402 -0.00352 -0.01165 -0.01513 2.67035 R23 2.68548 -0.00402 -0.00352 -0.01165 -0.01513 2.67035 R24 2.07349 0.00229 -0.00038 0.00759 0.00721 2.08070 R25 2.06605 0.00157 -0.00123 0.00550 0.00427 2.07032 A1 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99626 A2 2.11291 0.00103 0.00351 0.00500 0.00850 2.12142 A3 2.17629 -0.00116 -0.00288 -0.00803 -0.01091 2.16538 A4 1.86072 -0.00064 0.00163 -0.00653 -0.00491 1.85581 A5 1.96196 0.00033 -0.00136 0.00450 0.00316 1.96511 A6 1.88635 0.00005 0.00133 -0.00061 0.00072 1.88706 A7 1.91777 0.00023 -0.00109 0.00236 0.00127 1.91904 A8 1.90020 0.00007 -0.00077 0.00000 -0.00077 1.89943 A9 1.93444 -0.00006 0.00034 -0.00009 0.00023 1.93467 A10 1.86076 -0.00064 0.00163 -0.00655 -0.00493 1.85583 A11 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A12 1.88638 0.00004 0.00133 -0.00063 0.00070 1.88708 A13 1.91773 0.00023 -0.00108 0.00239 0.00131 1.91904 A14 1.90011 0.00007 -0.00077 0.00005 -0.00072 1.89939 A15 1.93448 -0.00006 0.00033 -0.00012 0.00019 1.93468 A16 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A17 2.17627 -0.00116 -0.00287 -0.00802 -0.01090 2.16537 A18 2.11292 0.00103 0.00351 0.00499 0.00850 2.12142 A19 1.91257 0.00003 -0.00408 0.00254 -0.00171 1.91086 A20 1.91096 0.00026 -0.00038 0.00170 0.00131 1.91227 A21 1.98685 -0.00028 0.00382 -0.00721 -0.00339 1.98346 A22 1.96001 -0.00020 -0.00338 -0.00304 -0.00653 1.95348 A23 1.85740 0.00069 0.00457 0.00823 0.01289 1.87029 A24 1.83574 -0.00052 -0.00007 -0.00254 -0.00265 1.83309 A25 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91227 A26 1.91266 0.00003 -0.00408 0.00250 -0.00176 1.91090 A27 1.98673 -0.00028 0.00383 -0.00717 -0.00334 1.98339 A28 1.96003 -0.00020 -0.00338 -0.00306 -0.00655 1.95348 A29 1.83573 -0.00052 -0.00007 -0.00251 -0.00263 1.83310 A30 1.85741 0.00069 0.00456 0.00825 0.01290 1.87030 A31 1.90628 -0.00025 -0.00007 -0.00452 -0.00459 1.90169 A32 1.89853 0.00036 -0.00140 0.00606 0.00467 1.90320 A33 1.90936 0.00011 -0.00111 0.00218 0.00106 1.91042 A34 1.86072 0.00028 0.00019 0.00474 0.00491 1.86563 A35 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A36 1.93917 -0.00030 0.00106 -0.00283 -0.00179 1.93737 A37 1.90937 0.00012 -0.00111 0.00217 0.00105 1.91042 A38 1.90631 -0.00025 -0.00007 -0.00453 -0.00460 1.90171 A39 1.89849 0.00036 -0.00140 0.00608 0.00469 1.90318 A40 1.94857 -0.00018 0.00132 -0.00538 -0.00408 1.94449 A41 1.93917 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A42 1.86072 0.00028 0.00018 0.00473 0.00490 1.86562 A43 1.90290 -0.00003 -0.00082 -0.00119 -0.00197 1.90092 A44 1.90292 -0.00003 -0.00082 -0.00121 -0.00199 1.90093 A45 1.88842 0.00107 0.00190 0.00318 0.00501 1.89343 A46 1.92162 0.00034 0.00103 0.00507 0.00605 1.92767 A47 1.89499 0.00030 0.00228 0.00483 0.00697 1.90196 A48 1.92158 0.00034 0.00102 0.00508 0.00605 1.92763 A49 1.89503 0.00030 0.00230 0.00481 0.00696 1.90199 A50 1.94108 -0.00226 -0.00804 -0.02232 -0.03034 1.91074 D1 -1.02839 -0.00004 0.00028 -0.00061 -0.00036 -1.02876 D2 -3.13076 -0.00010 0.00135 -0.00190 -0.00057 -3.13133 D3 1.01196 -0.00027 0.00086 -0.00430 -0.00343 1.00852 D4 2.12387 0.00013 -0.00020 0.00556 0.00535 2.12922 D5 0.02150 0.00006 0.00087 0.00427 0.00515 0.02665 D6 -2.11897 -0.00011 0.00038 0.00188 0.00228 -2.11669 D7 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 D8 -3.13044 0.00015 -0.00057 0.00632 0.00573 -3.12472 D9 3.13046 -0.00015 0.00057 -0.00635 -0.00575 3.12472 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -1.18058 0.00014 0.00746 0.00043 0.00784 -1.17275 D12 0.97634 0.00008 -0.00004 -0.00057 -0.00058 0.97575 D13 3.02519 -0.00057 0.00196 -0.00713 -0.00515 3.02004 D14 0.94993 0.00028 0.00620 0.00324 0.00938 0.95931 D15 3.10686 0.00023 -0.00130 0.00224 0.00096 3.10781 D16 -1.12748 -0.00043 0.00070 -0.00432 -0.00361 -1.13109 D17 3.07148 0.00040 0.00543 0.00461 0.00997 3.08145 D18 -1.05478 0.00034 -0.00207 0.00361 0.00155 -1.05324 D19 0.99407 -0.00032 -0.00006 -0.00295 -0.00302 0.99105 D20 -0.96077 0.00027 -0.00061 0.00468 0.00406 -0.95671 D21 -3.09835 0.00058 -0.00149 0.01285 0.01135 -3.08700 D22 1.16032 0.00019 -0.00089 0.00633 0.00545 1.16576 D23 1.05387 -0.00043 0.00161 -0.00335 -0.00175 1.05212 D24 -1.08371 -0.00012 0.00073 0.00482 0.00555 -1.07817 D25 -3.10823 -0.00051 0.00133 -0.00170 -0.00036 -3.10859 D26 -3.11796 -0.00014 -0.00003 -0.00048 -0.00052 -3.11848 D27 1.02764 0.00018 -0.00092 0.00770 0.00677 1.03441 D28 -0.99688 -0.00022 -0.00031 0.00117 0.00086 -0.99601 D29 1.02834 0.00004 -0.00029 0.00067 0.00042 1.02875 D30 -2.12397 -0.00012 0.00020 -0.00550 -0.00529 -2.12926 D31 3.13069 0.00010 -0.00134 0.00197 0.00065 3.13134 D32 -0.02162 -0.00006 -0.00085 -0.00420 -0.00506 -0.02668 D33 -1.01194 0.00027 -0.00087 0.00432 0.00345 -1.00850 D34 2.11893 0.00011 -0.00038 -0.00185 -0.00226 2.11667 D35 -0.97612 -0.00008 0.00003 0.00046 0.00047 -0.97565 D36 1.18089 -0.00014 -0.00747 -0.00060 -0.00801 1.17289 D37 -3.02489 0.00057 -0.00197 0.00698 0.00499 -3.01990 D38 -3.10665 -0.00023 0.00129 -0.00234 -0.00107 -3.10772 D39 -0.94964 -0.00029 -0.00621 -0.00340 -0.00955 -0.95919 D40 1.12776 0.00043 -0.00072 0.00417 0.00345 1.13121 D41 1.05502 -0.00034 0.00206 -0.00372 -0.00167 1.05335 D42 -3.07115 -0.00040 -0.00544 -0.00477 -0.01015 -3.08130 D43 -0.99376 0.00031 0.00005 0.00280 0.00285 -0.99090 D44 3.09828 -0.00058 0.00150 -0.01282 -0.01132 3.08696 D45 -1.16038 -0.00019 0.00090 -0.00630 -0.00540 -1.16578 D46 0.96073 -0.00027 0.00062 -0.00466 -0.00404 0.95669 D47 1.08362 0.00011 -0.00073 -0.00478 -0.00551 1.07811 D48 3.10815 0.00051 -0.00133 0.00174 0.00041 3.10856 D49 -1.05393 0.00043 -0.00161 0.00338 0.00178 -1.05216 D50 -1.02766 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D51 0.99687 0.00022 0.00031 -0.00117 -0.00087 0.99600 D52 3.11797 0.00013 0.00002 0.00046 0.00050 3.11847 D53 -0.00014 0.00000 0.00001 0.00006 0.00007 -0.00007 D54 -2.12900 -0.00008 0.00806 -0.00224 0.00578 -2.12322 D55 2.14124 -0.00050 0.00432 -0.00907 -0.00477 2.13647 D56 2.12858 0.00008 -0.00805 0.00245 -0.00556 2.12302 D57 -0.00028 0.00000 0.00001 0.00014 0.00015 -0.00013 D58 -2.01322 -0.00041 -0.00374 -0.00668 -0.01040 -2.02362 D59 -2.14167 0.00050 -0.00430 0.00925 0.00497 -2.13670 D60 2.01266 0.00041 0.00376 0.00694 0.01068 2.02334 D61 -0.00029 0.00000 0.00001 0.00012 0.00013 -0.00015 D62 -1.89851 0.00016 -0.00195 0.01010 0.00811 -1.89039 D63 2.27611 -0.00018 -0.00209 0.00561 0.00341 2.27951 D64 0.19338 -0.00002 -0.00036 0.00642 0.00606 0.19944 D65 1.89892 -0.00016 0.00193 -0.01027 -0.00831 1.89062 D66 -0.19291 0.00002 0.00033 -0.00662 -0.00628 -0.19919 D67 -2.27565 0.00018 0.00207 -0.00581 -0.00362 -2.27927 D68 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D69 2.11217 -0.00036 0.00003 -0.00774 -0.00771 2.10445 D70 -2.09632 -0.00033 0.00179 -0.00721 -0.00541 -2.10173 D71 -2.11207 0.00036 -0.00003 0.00769 0.00766 -2.10440 D72 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D73 2.07477 0.00003 0.00176 0.00050 0.00227 2.07704 D74 2.09642 0.00033 -0.00180 0.00715 0.00534 2.10176 D75 -2.07463 -0.00003 -0.00176 -0.00058 -0.00235 -2.07698 D76 0.00007 0.00000 0.00000 -0.00004 -0.00005 0.00003 D77 -0.32152 -0.00025 0.00015 -0.01202 -0.01192 -0.33344 D78 1.77924 0.00102 0.00310 -0.00084 0.00230 1.78154 D79 -2.37513 -0.00137 -0.00471 -0.02213 -0.02693 -2.40206 D80 0.32133 0.00026 -0.00014 0.01210 0.01201 0.33333 D81 -1.77946 -0.00102 -0.00310 0.00092 -0.00221 -1.78168 D82 2.37490 0.00137 0.00471 0.02222 0.02702 2.40193 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059536 0.001800 NO RMS Displacement 0.008962 0.001200 NO Predicted change in Energy=-3.415841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014080 0.669781 -0.666075 2 6 0 0.790685 1.295024 -0.026290 3 6 0 0.790856 -1.294939 -0.027200 4 6 0 2.014159 -0.669088 -0.666555 5 1 0 2.819303 1.279142 -1.069705 6 1 0 2.819465 -1.278061 -1.070607 7 6 0 -0.431904 0.776255 -0.824939 8 1 0 -0.405301 1.184794 -1.838607 9 6 0 -0.431837 -0.775761 -0.825431 10 1 0 -0.405329 -1.183659 -1.839363 11 1 0 0.816285 -2.387460 -0.052530 12 1 0 0.815972 2.387566 -0.050845 13 6 0 0.691606 -0.777887 1.434541 14 1 0 -0.218475 -1.177519 1.891946 15 1 0 1.535379 -1.170196 2.010082 16 6 0 0.691512 0.776927 1.435086 17 1 0 -0.218601 1.176137 1.892806 18 1 0 1.535250 1.168940 2.010880 19 8 0 -1.689048 1.146726 -0.253716 20 8 0 -1.688867 -1.146715 -0.254245 21 6 0 -2.291567 -0.000170 0.310563 22 1 0 -2.168466 -0.000440 1.404719 23 1 0 -3.358804 -0.000173 0.063036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515568 0.000000 3 C 2.400950 2.589963 0.000000 4 C 1.338870 2.400951 1.515564 0.000000 5 H 1.087484 2.281284 3.439085 2.146250 0.000000 6 H 2.146248 3.439085 2.281280 1.087485 2.557203 7 C 2.453449 1.549738 2.534043 2.845581 3.298963 8 H 2.737421 2.174173 3.295613 3.265636 3.316351 9 C 2.845610 2.534035 1.549741 2.453471 3.853856 10 H 3.265790 3.295687 2.174208 2.737551 4.129893 11 H 3.340340 3.682666 1.093111 2.182826 4.300081 12 H 2.182832 1.093111 3.682667 3.340343 2.505996 13 C 2.873546 2.537874 1.553666 2.485073 3.876817 14 H 3.865267 3.288085 2.171556 3.433524 4.902515 15 H 3.282756 3.283091 2.172646 2.764910 4.139179 16 C 2.485064 1.553667 2.537869 2.873544 3.324710 17 H 3.433530 2.171572 3.288105 3.865281 4.244519 18 H 2.764873 2.172633 3.283076 3.282736 3.339302 19 O 3.756417 2.494552 3.487544 4.145041 4.583514 20 O 4.145006 3.487439 2.494503 3.756398 5.183951 21 C 4.465563 3.360250 3.360334 4.465590 5.446354 22 H 4.714984 3.533071 3.533228 4.715042 5.712963 23 H 5.463362 4.347847 4.347901 5.463377 6.410051 6 7 8 9 10 6 H 0.000000 7 C 3.853825 0.000000 8 H 4.129721 1.093222 0.000000 9 C 3.298997 1.552015 2.207035 0.000000 10 H 3.316504 2.207040 2.368453 1.093226 0.000000 11 H 2.505988 3.487647 4.176523 2.180082 2.476742 12 H 4.300084 2.180079 2.476745 3.487642 4.176605 13 C 3.324714 2.963593 3.970998 2.523807 3.476545 14 H 4.244515 3.353245 4.419553 2.755189 3.735989 15 H 3.339335 3.961845 4.911683 3.473565 4.311004 16 C 3.876810 2.523842 3.476553 2.963560 3.971017 17 H 4.902524 2.755276 3.736091 3.353235 4.419569 18 H 4.139152 3.473582 4.310979 3.961811 4.911715 19 O 5.183974 1.429670 2.039935 2.367149 3.097242 20 O 4.583530 2.367163 3.097366 1.429679 2.039959 21 C 5.446401 2.313125 3.095331 2.313140 3.095274 22 H 5.713056 2.930918 3.877202 2.930967 3.877206 23 H 6.410082 3.155643 3.707232 3.155637 3.707125 11 12 13 14 15 11 H 0.000000 12 H 4.775027 0.000000 13 C 2.194915 3.498848 0.000000 14 H 2.513100 4.189792 1.094154 0.000000 15 H 2.500640 4.174043 1.094123 1.757844 0.000000 16 C 3.498845 2.194912 1.554815 2.203783 2.198641 17 H 4.189814 2.513102 2.203790 2.353656 2.931804 18 H 4.174033 2.500624 2.198644 2.931820 2.339136 19 O 4.336778 2.802849 3.495978 3.488347 4.570540 20 O 2.802841 4.336673 2.941884 2.601756 3.939986 21 C 3.935700 3.935569 3.281386 2.860879 4.347740 22 H 4.090253 4.090002 2.964004 2.329242 3.931063 23 H 4.810807 4.810720 4.346457 3.820042 5.395644 16 17 18 19 20 16 C 0.000000 17 H 1.094157 0.000000 18 H 1.094124 1.757836 0.000000 19 O 2.942085 2.602045 3.940176 0.000000 20 O 3.495775 3.488144 4.570337 2.293442 0.000000 21 C 3.281340 2.860835 4.347692 1.413086 1.413090 22 H 2.963898 2.329063 3.930953 2.072738 2.072710 23 H 4.346431 3.820031 5.395618 2.050316 2.050346 21 22 23 21 C 0.000000 22 H 1.101059 0.000000 23 H 1.095566 1.793606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020063 0.669575 -0.665917 2 6 0 0.796013 1.294993 -0.027561 3 6 0 0.796103 -1.294970 -0.027913 4 6 0 2.020101 -0.669295 -0.666110 5 1 0 2.825731 1.278824 -1.068827 6 1 0 2.825814 -1.278379 -1.069179 7 6 0 -0.425749 0.776090 -0.827390 8 1 0 -0.398061 1.184411 -1.841117 9 6 0 -0.425730 -0.775925 -0.827548 10 1 0 -0.398163 -1.184042 -1.841364 11 1 0 0.821524 -2.387497 -0.052982 12 1 0 0.821359 2.387529 -0.052323 13 6 0 0.695324 -0.777601 1.433611 14 1 0 -0.215252 -1.177107 1.890139 15 1 0 1.538476 -1.169812 2.010127 16 6 0 0.695278 0.777213 1.433822 17 1 0 -0.215305 1.176549 1.890494 18 1 0 1.538420 1.169323 2.010422 19 8 0 -1.683483 1.146724 -0.257575 20 8 0 -1.683374 -1.146718 -0.257611 21 6 0 -2.286635 -0.000033 0.306313 22 1 0 -2.164690 -0.000072 1.400599 23 1 0 -3.353610 -0.000055 0.057658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115644 1.1830308 1.0837477 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1229845166 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\peoductexo631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000696 0.000013 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.584850468 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025547 0.001071439 0.000234063 2 6 0.001112049 -0.000594742 -0.000411317 3 6 0.001109910 0.000595739 -0.000413511 4 6 0.000028057 -0.001070463 0.000234643 5 1 -0.000188498 -0.000435791 0.000045496 6 1 -0.000188812 0.000435678 0.000045344 7 6 -0.000807017 0.001268562 0.000976116 8 1 -0.000137208 0.000281563 -0.000625632 9 6 -0.000808044 -0.001273606 0.000979968 10 1 -0.000135915 -0.000281104 -0.000623777 11 1 -0.000148979 -0.000605113 0.000173158 12 1 -0.000148764 0.000604968 0.000172908 13 6 0.000144121 0.000263237 -0.000115482 14 1 -0.000333641 -0.000114907 0.000194498 15 1 0.000317109 0.000007150 0.000060617 16 6 0.000142720 -0.000261121 -0.000115626 17 1 -0.000333245 0.000113862 0.000193203 18 1 0.000317036 -0.000008010 0.000061227 19 8 0.000555430 -0.001252157 -0.000654113 20 8 0.000553648 0.001255051 -0.000661848 21 6 -0.000281018 -0.000000326 -0.000581321 22 1 0.000038728 0.000001542 0.000823216 23 1 -0.000833214 -0.000001449 0.000008171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273606 RMS 0.000561967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837897 RMS 0.000282100 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5489D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08765 0.08871 0.10194 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14971 0.15985 Eigenvalues --- 0.16309 0.19024 0.20788 0.23681 0.24184 Eigenvalues --- 0.25477 0.25784 0.27278 0.27766 0.27803 Eigenvalues --- 0.30066 0.32622 0.32905 0.32938 0.32941 Eigenvalues --- 0.33110 0.33157 0.33254 0.33288 0.33741 Eigenvalues --- 0.34294 0.35731 0.36096 0.36217 0.36760 Eigenvalues --- 0.38178 0.39338 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64271407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02874 -0.02874 Iteration 1 RMS(Cart)= 0.00483207 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86401 -0.00029 -0.00017 -0.00111 -0.00128 2.86273 R2 2.53010 0.00053 0.00012 0.00128 0.00141 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R6 2.93600 0.00016 0.00013 0.00072 0.00085 2.93686 R7 2.86400 -0.00029 -0.00017 -0.00110 -0.00128 2.86272 R8 2.92859 0.00083 -0.00002 0.00295 0.00292 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93600 0.00016 0.00013 0.00073 0.00086 2.93686 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R12 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R13 2.93288 0.00083 0.00014 0.00307 0.00321 2.93610 R14 2.70168 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 R15 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R16 2.70170 -0.00042 -0.00043 -0.00194 -0.00237 2.69933 R17 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R20 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R21 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66854 R24 2.08070 0.00082 0.00021 0.00281 0.00302 2.08372 R25 2.07032 0.00081 0.00012 0.00256 0.00269 2.07301 A1 1.99626 0.00005 0.00007 0.00038 0.00044 1.99671 A2 2.12142 0.00024 0.00024 0.00224 0.00248 2.12390 A3 2.16538 -0.00029 -0.00031 -0.00259 -0.00291 2.16247 A4 1.85581 0.00005 -0.00014 0.00011 -0.00003 1.85577 A5 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A6 1.88706 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A7 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91876 A8 1.89943 0.00021 -0.00002 0.00137 0.00135 1.90078 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A10 1.85583 0.00005 -0.00014 0.00010 -0.00004 1.85579 A11 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A12 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A13 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A14 1.89939 0.00022 -0.00002 0.00140 0.00138 1.90076 A15 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16537 -0.00029 -0.00031 -0.00259 -0.00291 2.16247 A18 2.12142 0.00024 0.00024 0.00224 0.00248 2.12390 A19 1.91086 -0.00011 -0.00005 -0.00088 -0.00093 1.90993 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A21 1.98346 0.00070 -0.00010 0.00575 0.00565 1.98911 A22 1.95348 0.00017 -0.00019 -0.00118 -0.00137 1.95211 A23 1.87029 -0.00020 0.00037 -0.00148 -0.00111 1.86918 A24 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A25 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A26 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A27 1.98339 0.00070 -0.00010 0.00578 0.00568 1.98907 A28 1.95348 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A29 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A30 1.87030 -0.00020 0.00037 -0.00148 -0.00112 1.86919 A31 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90237 A32 1.90320 -0.00006 0.00013 -0.00097 -0.00084 1.90236 A33 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A34 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A35 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94468 A36 1.93737 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90171 0.00002 -0.00013 0.00080 0.00066 1.90238 A39 1.90318 -0.00006 0.00013 -0.00096 -0.00082 1.90236 A40 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A41 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A42 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A43 1.90092 0.00084 -0.00006 0.00366 0.00361 1.90453 A44 1.90093 0.00084 -0.00006 0.00366 0.00360 1.90453 A45 1.89343 -0.00081 0.00014 -0.00299 -0.00285 1.89058 A46 1.92767 0.00015 0.00017 0.00034 0.00052 1.92819 A47 1.90196 0.00033 0.00020 0.00260 0.00280 1.90475 A48 1.92763 0.00015 0.00017 0.00037 0.00054 1.92817 A49 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A50 1.91074 -0.00014 -0.00087 -0.00281 -0.00368 1.90706 D1 -1.02876 -0.00012 -0.00001 -0.00032 -0.00033 -1.02909 D2 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D3 1.00852 0.00004 -0.00010 0.00051 0.00041 1.00893 D4 2.12922 -0.00009 0.00015 -0.00150 -0.00134 2.12788 D5 0.02665 -0.00008 0.00015 -0.00236 -0.00221 0.02444 D6 -2.11669 0.00007 0.00007 -0.00067 -0.00060 -2.11729 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -3.12472 0.00002 0.00016 -0.00128 -0.00111 -3.12583 D9 3.12472 -0.00002 -0.00017 0.00128 0.00111 3.12583 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.17275 -0.00005 0.00023 0.00211 0.00233 -1.17042 D12 0.97575 -0.00001 -0.00002 -0.00026 -0.00028 0.97548 D13 3.02004 -0.00018 -0.00015 0.00083 0.00069 3.02072 D14 0.95931 0.00009 0.00027 0.00442 0.00469 0.96400 D15 3.10781 0.00013 0.00003 0.00205 0.00208 3.10989 D16 -1.13109 -0.00004 -0.00010 0.00314 0.00304 -1.12805 D17 3.08145 0.00011 0.00029 0.00332 0.00360 3.08505 D18 -1.05324 0.00015 0.00004 0.00095 0.00100 -1.05224 D19 0.99105 -0.00002 -0.00009 0.00204 0.00196 0.99301 D20 -0.95671 -0.00004 0.00012 -0.00040 -0.00028 -0.95699 D21 -3.08700 -0.00004 0.00033 -0.00151 -0.00119 -3.08819 D22 1.16576 -0.00009 0.00016 -0.00266 -0.00250 1.16326 D23 1.05212 0.00000 -0.00005 -0.00044 -0.00049 1.05163 D24 -1.07817 0.00000 0.00016 -0.00156 -0.00140 -1.07956 D25 -3.10859 -0.00005 -0.00001 -0.00270 -0.00271 -3.11130 D26 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D27 1.03441 -0.00001 0.00019 -0.00195 -0.00176 1.03265 D28 -0.99601 -0.00006 0.00002 -0.00310 -0.00307 -0.99909 D29 1.02875 0.00012 0.00001 0.00031 0.00032 1.02908 D30 -2.12926 0.00009 -0.00015 0.00152 0.00137 -2.12789 D31 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D32 -0.02668 0.00008 -0.00015 0.00238 0.00224 -0.02444 D33 -1.00850 -0.00004 0.00010 -0.00053 -0.00044 -1.00893 D34 2.11667 -0.00007 -0.00006 0.00067 0.00061 2.11728 D35 -0.97565 0.00001 0.00001 0.00020 0.00021 -0.97544 D36 1.17289 0.00005 -0.00023 -0.00219 -0.00242 1.17047 D37 -3.01990 0.00018 0.00014 -0.00091 -0.00077 -3.02067 D38 -3.10772 -0.00013 -0.00003 -0.00211 -0.00214 -3.10986 D39 -0.95919 -0.00010 -0.00027 -0.00450 -0.00477 -0.96396 D40 1.13121 0.00004 0.00010 -0.00322 -0.00312 1.12810 D41 1.05335 -0.00015 -0.00005 -0.00102 -0.00107 1.05228 D42 -3.08130 -0.00011 -0.00029 -0.00341 -0.00370 -3.08500 D43 -0.99090 0.00002 0.00008 -0.00213 -0.00204 -0.99295 D44 3.08696 0.00004 -0.00033 0.00154 0.00121 3.08817 D45 -1.16578 0.00009 -0.00016 0.00267 0.00252 -1.16327 D46 0.95669 0.00004 -0.00012 0.00041 0.00030 0.95698 D47 1.07811 0.00000 -0.00016 0.00159 0.00143 1.07954 D48 3.10856 0.00005 0.00001 0.00272 0.00273 3.11129 D49 -1.05216 0.00000 0.00005 0.00046 0.00051 -1.05165 D50 -1.03444 0.00001 -0.00020 0.00197 0.00177 -1.03267 D51 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D52 3.11847 0.00002 0.00001 0.00084 0.00086 3.11933 D53 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D54 -2.12322 0.00013 0.00017 0.00231 0.00247 -2.12075 D55 2.13647 0.00052 -0.00014 0.00565 0.00551 2.14198 D56 2.12302 -0.00013 -0.00016 -0.00219 -0.00235 2.12067 D57 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00005 D58 -2.02362 0.00039 -0.00030 0.00341 0.00311 -2.02051 D59 -2.13670 -0.00052 0.00014 -0.00552 -0.00538 -2.14208 D60 2.02334 -0.00038 0.00031 -0.00326 -0.00295 2.02039 D61 -0.00015 0.00000 0.00000 0.00008 0.00009 -0.00007 D62 -1.89039 0.00006 0.00023 -0.00262 -0.00239 -1.89278 D63 2.27951 -0.00011 0.00010 -0.00407 -0.00398 2.27554 D64 0.19944 0.00000 0.00017 -0.00114 -0.00097 0.19848 D65 1.89062 -0.00006 -0.00024 0.00250 0.00226 1.89288 D66 -0.19919 0.00000 -0.00018 0.00101 0.00083 -0.19836 D67 -2.27927 0.00010 -0.00010 0.00395 0.00385 -2.27543 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10445 0.00005 -0.00022 0.00143 0.00121 2.10566 D70 -2.10173 0.00005 -0.00016 0.00192 0.00177 -2.09996 D71 -2.10440 -0.00005 0.00022 -0.00146 -0.00124 -2.10564 D72 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D73 2.07704 0.00000 0.00007 0.00047 0.00054 2.07758 D74 2.10176 -0.00005 0.00015 -0.00195 -0.00179 2.09997 D75 -2.07698 0.00000 -0.00007 -0.00051 -0.00058 -2.07756 D76 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D77 -0.33344 0.00016 -0.00034 0.00243 0.00208 -0.33136 D78 1.78154 -0.00009 0.00007 0.00118 0.00125 1.78279 D79 -2.40206 0.00004 -0.00077 -0.00043 -0.00120 -2.40326 D80 0.33333 -0.00015 0.00035 -0.00237 -0.00203 0.33131 D81 -1.78168 0.00009 -0.00006 -0.00111 -0.00118 -1.78285 D82 2.40193 -0.00004 0.00078 0.00049 0.00127 2.40320 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027713 0.001800 NO RMS Displacement 0.004829 0.001200 NO Predicted change in Energy=-3.119254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013424 0.670141 -0.665680 2 6 0 0.791702 1.295731 -0.024648 3 6 0 0.791845 -1.295638 -0.025543 4 6 0 2.013498 -0.669473 -0.666141 5 1 0 2.818881 1.276606 -1.071921 6 1 0 2.819023 -1.275569 -1.072796 7 6 0 -0.433342 0.777112 -0.822645 8 1 0 -0.405583 1.184646 -1.837748 9 6 0 -0.433269 -0.776603 -0.823160 10 1 0 -0.405526 -1.183457 -1.838538 11 1 0 0.816220 -2.389056 -0.049001 12 1 0 0.815953 2.389167 -0.047356 13 6 0 0.696832 -0.777846 1.436699 14 1 0 -0.211682 -1.177846 1.898034 15 1 0 1.544047 -1.168655 2.008785 16 6 0 0.696751 0.776920 1.437234 17 1 0 -0.211797 1.176509 1.898862 18 1 0 1.543928 1.167427 2.009583 19 8 0 -1.692340 1.144768 -0.256832 20 8 0 -1.692195 -1.144760 -0.257504 21 6 0 -2.299464 -0.000197 0.304017 22 1 0 -2.183131 -0.000524 1.400519 23 1 0 -3.367424 -0.000177 0.053330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514890 0.000000 3 C 2.401316 2.591369 0.000000 4 C 1.339613 2.401317 1.514888 0.000000 5 H 1.087011 2.281798 3.438055 2.144882 0.000000 6 H 2.144882 3.438056 2.281796 1.087011 2.552175 7 C 2.454128 1.551289 2.536287 2.846775 3.299786 8 H 2.736797 2.175584 3.296928 3.265329 3.315436 9 C 2.846784 2.536286 1.551288 2.454140 3.854093 10 H 3.265385 3.296957 2.175600 2.736855 4.127519 11 H 3.342495 3.684948 1.093941 2.184331 4.300476 12 H 2.184333 1.093941 3.684949 3.342496 2.509829 13 C 2.872295 2.538554 1.554119 2.483403 3.875182 14 H 3.865072 3.289691 2.172807 3.432909 4.901967 15 H 3.279367 3.282388 2.172653 2.761303 4.134640 16 C 2.483401 1.554117 2.538554 2.872292 3.324001 17 H 3.432914 2.172812 3.289703 3.865078 4.245065 18 H 2.761296 2.172649 3.282386 3.279359 3.336629 19 O 3.758339 2.499432 3.490022 4.146352 4.586160 20 O 4.146334 3.489980 2.499405 3.758330 5.184216 21 C 4.471093 3.367901 3.367933 4.471105 5.451686 22 H 4.725468 3.544151 3.544215 4.725492 5.723997 23 H 5.469902 4.357039 4.357058 5.469910 6.416131 6 7 8 9 10 6 H 0.000000 7 C 3.854083 0.000000 8 H 4.127457 1.094207 0.000000 9 C 3.299802 1.553716 2.208315 0.000000 10 H 3.315504 2.208312 2.368102 1.094209 0.000000 11 H 2.509827 3.490638 4.178967 2.181868 2.479633 12 H 4.300477 2.181864 2.479622 3.490634 4.178993 13 C 3.324001 2.966450 3.973499 2.526676 3.479496 14 H 4.245062 3.357542 4.424368 2.759528 3.741601 15 H 3.336635 3.963972 4.912728 3.476118 4.313114 16 C 3.875178 2.526690 3.479496 2.966439 3.973509 17 H 4.901970 2.759565 3.741641 3.357544 4.424379 18 H 4.134629 3.476127 4.313102 3.963962 4.912745 19 O 5.184229 1.428422 2.038781 2.365936 3.094885 20 O 4.586165 2.365943 3.094943 1.428426 2.038795 21 C 5.451706 2.314300 3.094801 2.314307 3.094777 22 H 5.724035 2.934099 3.879521 2.934121 3.879523 23 H 6.416145 3.159169 3.708434 3.159167 3.708389 11 12 13 14 15 11 H 0.000000 12 H 4.778223 0.000000 13 C 2.194892 3.499511 0.000000 14 H 2.512878 4.190961 1.094636 0.000000 15 H 2.500718 4.173240 1.094435 1.759243 0.000000 16 C 3.499510 2.194893 1.554766 2.204245 2.197691 17 H 4.190971 2.512882 2.204247 2.354355 2.931701 18 H 4.173236 2.500719 2.197693 2.931709 2.336083 19 O 4.338661 2.807836 3.503232 3.497189 4.578116 20 O 2.807827 4.338618 2.951677 2.615217 3.950936 21 C 3.941923 3.941871 3.296285 2.878643 4.363955 22 H 4.099061 4.098960 2.983241 2.349515 3.953021 23 H 4.818723 4.818687 4.363102 3.840384 5.414028 16 17 18 19 20 16 C 0.000000 17 H 1.094638 0.000000 18 H 1.094435 1.759237 0.000000 19 O 2.951766 2.615345 3.951023 0.000000 20 O 3.503149 3.497110 4.578033 2.289528 0.000000 21 C 3.296270 2.878631 4.363939 1.412124 1.412128 22 H 2.983201 2.349448 3.952978 2.073495 2.073484 23 H 4.363094 3.840385 5.414019 2.052561 2.052578 21 22 23 21 C 0.000000 22 H 1.102656 0.000000 23 H 1.096988 1.793730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017694 0.669864 -0.672246 2 6 0 0.797491 1.295689 -0.028556 3 6 0 0.797525 -1.295680 -0.028705 4 6 0 2.017712 -0.669750 -0.672321 5 1 0 2.822229 1.276178 -1.080532 6 1 0 2.822265 -1.275997 -1.080672 7 6 0 -0.429426 0.776893 -0.823554 8 1 0 -0.404010 1.184133 -1.838836 9 6 0 -0.429418 -0.776823 -0.823622 10 1 0 -0.404053 -1.183970 -1.838945 11 1 0 0.821801 -2.389105 -0.051905 12 1 0 0.821735 2.389118 -0.051635 13 6 0 0.705933 -0.777463 1.433604 14 1 0 -0.201523 -1.177292 1.897165 15 1 0 1.554459 -1.168143 2.003832 16 6 0 0.705917 0.777303 1.433692 17 1 0 -0.201540 1.177063 1.897315 18 1 0 1.554438 1.167940 2.003958 19 8 0 -1.687090 1.144764 -0.254922 20 8 0 -1.687041 -1.144764 -0.254935 21 6 0 -2.292956 -0.000014 0.307666 22 1 0 -2.174075 -0.000030 1.403895 23 1 0 -3.361496 -0.000022 0.059462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116111 1.1797069 1.0812261 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7340854228 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\peoductexo631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 -0.001516 0.000006 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.584876165 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077553 -0.000006575 0.000005921 2 6 0.000164094 -0.000128426 -0.000055690 3 6 0.000164887 0.000129074 -0.000054630 4 6 -0.000077783 0.000006956 0.000005132 5 1 -0.000060935 -0.000054291 0.000022356 6 1 -0.000060958 0.000054317 0.000022163 7 6 -0.000173113 0.000355413 0.000055927 8 1 0.000000084 0.000108808 -0.000044766 9 6 -0.000173685 -0.000356701 0.000057675 10 1 0.000000515 -0.000109454 -0.000043902 11 1 -0.000028071 -0.000069153 0.000038091 12 1 -0.000027672 0.000069117 0.000038409 13 6 -0.000080435 0.000175520 -0.000142361 14 1 -0.000135405 -0.000009767 0.000079743 15 1 0.000027997 -0.000072308 0.000015319 16 6 -0.000080984 -0.000174687 -0.000141090 17 1 -0.000135448 0.000009328 0.000078833 18 1 0.000028062 0.000071699 0.000015160 19 8 0.000258182 0.000256063 -0.000143606 20 8 0.000256615 -0.000254004 -0.000147371 21 6 -0.000053020 -0.000000887 0.000596056 22 1 0.000147273 0.000000764 0.000008505 23 1 0.000117355 -0.000000805 -0.000265874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596056 RMS 0.000143832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328078 RMS 0.000089306 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6458D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01283 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05730 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08126 Eigenvalues --- 0.08173 0.08871 0.09506 0.10261 0.10293 Eigenvalues --- 0.11818 0.11996 0.12223 0.14569 0.15987 Eigenvalues --- 0.16330 0.19028 0.21040 0.23984 0.24196 Eigenvalues --- 0.25493 0.25786 0.27742 0.27805 0.28331 Eigenvalues --- 0.30260 0.32554 0.32905 0.32939 0.32945 Eigenvalues --- 0.33053 0.33148 0.33157 0.33288 0.33479 Eigenvalues --- 0.33879 0.35272 0.36088 0.36217 0.36237 Eigenvalues --- 0.38305 0.39341 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83077221D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84431 0.16867 -0.01298 Iteration 1 RMS(Cart)= 0.00206269 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93676 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R13 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R14 2.69933 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R15 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R16 2.69933 -0.00031 0.00018 -0.00078 -0.00061 2.69873 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00009 0.00035 0.00043 2.66896 R23 2.66854 0.00023 0.00009 0.00034 0.00043 2.66897 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07299 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85577 0.00003 -0.00006 0.00049 0.00043 1.85621 A5 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A7 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90078 -0.00012 -0.00022 -0.00089 -0.00111 1.89967 A9 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85622 A11 1.96720 0.00003 -0.00029 0.00075 0.00047 1.96767 A12 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A19 1.90993 0.00006 0.00012 0.00026 0.00038 1.91032 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98911 -0.00018 -0.00092 -0.00031 -0.00123 1.98787 A22 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A23 1.86918 0.00005 0.00034 -0.00002 0.00032 1.86950 A24 1.83129 0.00009 0.00025 -0.00040 -0.00015 1.83114 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A27 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A28 1.95210 0.00000 0.00013 0.00083 0.00096 1.95307 A29 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A30 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86950 A31 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A36 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93618 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90258 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A42 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A43 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90428 A44 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90428 A45 1.89058 0.00017 0.00051 -0.00056 -0.00006 1.89052 A46 1.92819 -0.00003 0.00000 0.00035 0.00034 1.92853 A47 1.90475 -0.00016 -0.00035 -0.00084 -0.00118 1.90357 A48 1.92817 -0.00003 -0.00001 0.00036 0.00035 1.92852 A49 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A50 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 D1 -1.02909 0.00001 0.00005 0.00001 0.00005 -1.02904 D2 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D3 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D4 2.12788 0.00003 0.00028 -0.00050 -0.00022 2.12765 D5 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D6 -2.11729 -0.00006 0.00012 -0.00108 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12583 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D9 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17042 -0.00006 -0.00026 -0.00128 -0.00154 -1.17196 D12 0.97548 -0.00003 0.00004 -0.00030 -0.00027 0.97521 D13 3.02072 -0.00005 -0.00017 -0.00124 -0.00141 3.01931 D14 0.96400 0.00000 -0.00061 -0.00016 -0.00077 0.96323 D15 3.10989 0.00003 -0.00031 0.00082 0.00051 3.11040 D16 -1.12805 0.00001 -0.00052 -0.00012 -0.00064 -1.12868 D17 3.08505 -0.00008 -0.00043 -0.00157 -0.00201 3.08305 D18 -1.05224 -0.00005 -0.00013 -0.00059 -0.00073 -1.05297 D19 0.99301 -0.00006 -0.00034 -0.00153 -0.00187 0.99113 D20 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D21 -3.08819 0.00005 0.00033 0.00055 0.00088 -3.08731 D22 1.16326 0.00006 0.00046 0.00052 0.00098 1.16424 D23 1.05163 0.00008 0.00005 0.00089 0.00094 1.05257 D24 -1.07956 0.00006 0.00029 0.00088 0.00117 -1.07840 D25 -3.11130 0.00006 0.00042 0.00085 0.00127 -3.11003 D26 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D27 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03274 D28 -0.99909 -0.00001 0.00049 -0.00030 0.00019 -0.99890 D29 1.02908 0.00000 -0.00004 0.00000 -0.00004 1.02903 D30 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D31 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D32 -0.02444 0.00001 -0.00041 0.00108 0.00066 -0.02378 D33 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D34 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11825 D35 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D36 1.17047 0.00006 0.00027 0.00125 0.00152 1.17199 D37 -3.02067 0.00005 0.00018 0.00121 0.00139 -3.01928 D38 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D39 -0.96396 0.00000 0.00062 0.00013 0.00075 -0.96320 D40 1.12810 -0.00001 0.00053 0.00009 0.00062 1.12871 D41 1.05228 0.00005 0.00014 0.00057 0.00071 1.05299 D42 -3.08500 0.00008 0.00044 0.00154 0.00198 -3.08301 D43 -0.99295 0.00006 0.00036 0.00149 0.00185 -0.99110 D44 3.08817 -0.00005 -0.00034 -0.00053 -0.00087 3.08730 D45 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D46 0.95698 -0.00008 -0.00010 -0.00055 -0.00064 0.95634 D47 1.07954 -0.00006 -0.00029 -0.00086 -0.00115 1.07839 D48 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D49 -1.05165 -0.00008 -0.00006 -0.00087 -0.00093 -1.05257 D50 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03274 D51 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D52 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D53 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D54 -2.12075 -0.00006 -0.00031 -0.00061 -0.00092 -2.12167 D55 2.14198 -0.00017 -0.00092 -0.00076 -0.00168 2.14030 D56 2.12067 0.00006 0.00029 0.00066 0.00095 2.12162 D57 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00003 D58 -2.02051 -0.00011 -0.00062 -0.00012 -0.00073 -2.02125 D59 -2.14208 0.00017 0.00090 0.00081 0.00171 -2.14036 D60 2.02039 0.00011 0.00060 0.00019 0.00078 2.02117 D61 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D62 -1.89278 0.00010 0.00048 0.00195 0.00243 -1.89036 D63 2.27554 0.00010 0.00066 0.00183 0.00249 2.27803 D64 0.19848 0.00003 0.00023 0.00108 0.00131 0.19978 D65 1.89288 -0.00010 -0.00046 -0.00201 -0.00246 1.89042 D66 -0.19836 -0.00003 -0.00021 -0.00115 -0.00136 -0.19972 D67 -2.27543 -0.00010 -0.00065 -0.00189 -0.00254 -2.27796 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10566 0.00004 -0.00029 0.00038 0.00010 2.10576 D70 -2.09996 0.00004 -0.00035 0.00044 0.00009 -2.09987 D71 -2.10564 -0.00004 0.00029 -0.00041 -0.00011 -2.10575 D72 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D73 2.07758 -0.00001 -0.00005 0.00004 -0.00002 2.07756 D74 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D75 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -0.33136 -0.00008 -0.00048 -0.00179 -0.00227 -0.33363 D78 1.78279 -0.00003 -0.00016 -0.00150 -0.00166 1.78113 D79 -2.40326 0.00012 -0.00016 0.00003 -0.00013 -2.40339 D80 0.33131 0.00008 0.00047 0.00182 0.00229 0.33360 D81 -1.78285 0.00003 0.00015 0.00153 0.00169 -1.78117 D82 2.40320 -0.00011 0.00015 0.00001 0.00016 2.40336 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012560 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-3.884904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013802 0.670092 -0.665481 2 6 0 0.791866 1.295761 -0.025445 3 6 0 0.792003 -1.295666 -0.026335 4 6 0 2.013871 -0.669430 -0.665942 5 1 0 2.819468 1.276265 -1.071395 6 1 0 2.819602 -1.275239 -1.072272 7 6 0 -0.432970 0.777573 -0.823769 8 1 0 -0.405906 1.186146 -1.838647 9 6 0 -0.432897 -0.777060 -0.824288 10 1 0 -0.405828 -1.184949 -1.839441 11 1 0 0.816239 -2.389230 -0.049250 12 1 0 0.815986 2.389343 -0.047613 13 6 0 0.694475 -0.777764 1.435643 14 1 0 -0.215097 -1.177507 1.895669 15 1 0 1.540701 -1.169002 2.009068 16 6 0 0.694392 0.776846 1.436176 17 1 0 -0.215220 1.176178 1.896481 18 1 0 1.540576 1.167783 2.009869 19 8 0 -1.690922 1.144930 -0.256245 20 8 0 -1.690792 -1.144919 -0.256959 21 6 0 -2.296114 -0.000203 0.306919 22 1 0 -2.176485 -0.000544 1.403157 23 1 0 -3.364399 -0.000180 0.057649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086881 2.281570 3.437674 2.144553 0.000000 6 H 2.144553 3.437674 2.281569 1.086881 2.551505 7 C 2.454241 1.551149 2.536687 2.847062 3.299752 8 H 2.738177 2.175862 3.298310 3.267066 3.316599 9 C 2.847069 2.536687 1.551149 2.454248 3.854229 10 H 3.267103 3.298329 2.175870 2.738212 4.129164 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184570 1.094072 3.685148 3.342656 2.510181 13 C 2.872566 2.538458 1.554064 2.483788 3.875549 14 H 3.865371 3.289636 2.173087 3.433408 4.902352 15 H 3.280137 3.282538 2.172431 2.762090 4.135678 16 C 2.483787 1.554062 2.538459 2.872567 3.324648 17 H 3.433410 2.173090 3.289640 3.865375 4.245896 18 H 2.762089 2.172429 3.282540 3.280140 3.337892 19 O 3.757383 2.498051 3.489167 4.145510 4.585339 20 O 4.145500 3.489142 2.498036 3.757378 5.183424 21 C 4.468806 3.365354 3.365376 4.468814 5.449615 22 H 4.720965 3.540115 3.540156 4.720981 5.719545 23 H 5.467835 4.354412 4.354425 5.467839 6.414379 6 7 8 9 10 6 H 0.000000 7 C 3.854221 0.000000 8 H 4.129122 1.094368 0.000000 9 C 3.299761 1.554632 2.209938 0.000000 10 H 3.316639 2.209936 2.371094 1.094368 0.000000 11 H 2.510181 3.491281 4.180776 2.181770 2.479622 12 H 4.300414 2.181768 2.479618 3.491280 4.180793 13 C 3.324648 2.965662 3.973506 2.525521 3.478885 14 H 4.245894 3.356360 4.423616 2.757891 3.739984 15 H 3.337893 3.963521 4.913340 3.475143 4.312801 16 C 3.875550 2.525529 3.478885 2.965653 3.973511 17 H 4.902355 2.757908 3.740005 3.356353 4.423614 18 H 4.135681 3.475148 4.312795 3.963515 4.913351 19 O 5.183430 1.428103 2.038862 2.366294 3.096177 20 O 4.585343 2.366298 3.096212 1.428105 2.038869 21 C 5.449627 2.314022 3.095765 2.314026 3.095750 22 H 5.719570 2.933344 3.879752 2.933358 3.879753 23 H 6.414387 3.158334 3.708906 3.158332 3.708877 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194666 3.499340 0.000000 14 H 2.512894 4.190691 1.094869 0.000000 15 H 2.500095 4.173364 1.094524 1.759477 0.000000 16 C 3.499339 2.194666 1.554610 2.204042 2.197902 17 H 4.190693 2.512898 2.204043 2.353685 2.931860 18 H 4.173365 2.500095 2.197902 2.931862 2.336785 19 O 4.338087 2.806542 3.499908 3.493209 4.574857 20 O 2.806538 4.338060 2.947745 2.610085 3.946898 21 C 3.939677 3.939643 3.289718 2.870681 4.357127 22 H 4.095327 4.095262 2.974480 2.339840 3.943335 23 H 4.816297 4.816276 4.356370 3.831778 5.406865 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759474 0.000000 19 O 2.947795 2.610153 3.946945 0.000000 20 O 3.499855 3.493151 4.574805 2.289850 0.000000 21 C 3.289704 2.870662 4.357112 1.412353 1.412356 22 H 2.974451 2.339787 3.943302 2.074005 2.074000 23 H 4.356361 3.831768 5.406855 2.051909 2.051918 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096981 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018628 0.669796 -0.669520 2 6 0 0.797423 1.295717 -0.028337 3 6 0 0.797446 -1.295711 -0.028426 4 6 0 2.018639 -0.669726 -0.669567 5 1 0 2.823875 1.275808 -1.076506 6 1 0 2.823896 -1.275697 -1.076594 7 6 0 -0.428311 0.777336 -0.825156 8 1 0 -0.402343 1.185594 -1.840189 9 6 0 -0.428306 -0.777297 -0.825194 10 1 0 -0.402370 -1.185501 -1.840250 11 1 0 0.821609 -2.389282 -0.051029 12 1 0 0.821567 2.389290 -0.050870 13 6 0 0.701545 -0.777352 1.433498 14 1 0 -0.207538 -1.176913 1.894646 15 1 0 1.548383 -1.168450 2.006115 16 6 0 0.701531 0.777258 1.433550 17 1 0 -0.207558 1.176772 1.894730 18 1 0 1.548362 1.168334 2.006194 19 8 0 -1.685623 1.144924 -0.256365 20 8 0 -1.685594 -1.144925 -0.256371 21 6 0 -2.290247 -0.000008 0.307817 22 1 0 -2.169414 -0.000016 1.403923 23 1 0 -3.358805 -0.000015 0.059720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114986 1.1809883 1.0821796 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652679427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\peoductexo631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000589 0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.584879993 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069557 0.000046490 0.000038408 2 6 0.000071472 -0.000032466 -0.000027234 3 6 0.000071721 0.000032925 -0.000026472 4 6 -0.000069522 -0.000046338 0.000038196 5 1 -0.000000618 0.000008677 -0.000004450 6 1 -0.000000630 -0.000008675 -0.000004502 7 6 -0.000053734 0.000087880 -0.000020241 8 1 -0.000019564 -0.000014141 0.000027169 9 6 -0.000054121 -0.000088333 -0.000019330 10 1 -0.000019236 0.000013639 0.000027423 11 1 -0.000000289 0.000013191 0.000003673 12 1 -0.000000176 -0.000013221 0.000003840 13 6 0.000002767 0.000059709 0.000021642 14 1 0.000043067 -0.000008728 -0.000009729 15 1 -0.000010243 -0.000010842 0.000020324 16 6 0.000002573 -0.000059628 0.000022567 17 1 0.000043089 0.000008639 -0.000010157 18 1 -0.000010225 0.000010625 0.000020209 19 8 0.000074144 0.000089566 -0.000081753 20 8 0.000073250 -0.000088187 -0.000083478 21 6 -0.000226657 -0.000000810 0.000205931 22 1 0.000059237 0.000000370 -0.000115506 23 1 0.000093252 -0.000000343 -0.000026533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226657 RMS 0.000057716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109186 RMS 0.000024707 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.88D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2721D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01261 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05826 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08773 0.08869 0.09282 0.10261 0.10340 Eigenvalues --- 0.11814 0.11993 0.12223 0.14563 0.15988 Eigenvalues --- 0.16321 0.19027 0.20665 0.23362 0.24193 Eigenvalues --- 0.25473 0.25786 0.27740 0.27806 0.28790 Eigenvalues --- 0.29794 0.32401 0.32905 0.32934 0.32940 Eigenvalues --- 0.33154 0.33157 0.33288 0.33355 0.33847 Eigenvalues --- 0.34715 0.35312 0.36084 0.36217 0.36698 Eigenvalues --- 0.37051 0.39337 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99013241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01392 -0.01413 -0.00767 0.00788 Iteration 1 RMS(Cart)= 0.00021345 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66897 0.00009 0.00013 0.00019 0.00031 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R25 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89967 0.00004 -0.00001 0.00024 0.00023 1.89990 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85622 0.00000 0.00004 -0.00012 -0.00007 1.85614 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98787 0.00001 0.00001 0.00010 0.00011 1.98798 A22 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A23 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A24 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A27 1.98785 0.00001 0.00001 0.00011 0.00012 1.98797 A28 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A44 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A45 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A46 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A47 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02923 D2 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D4 2.12765 -0.00002 -0.00004 -0.00027 -0.00032 2.12734 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D9 3.12611 0.00000 0.00005 0.00008 0.00012 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17196 0.00001 -0.00008 0.00018 0.00010 -1.17186 D12 0.97521 0.00000 0.00000 0.00010 0.00011 0.97532 D13 3.01931 0.00002 0.00002 0.00013 0.00016 3.01947 D14 0.96323 0.00000 -0.00009 0.00012 0.00004 0.96327 D15 3.11040 0.00000 0.00000 0.00005 0.00005 3.11045 D16 -1.12868 0.00001 0.00002 0.00008 0.00010 -1.12859 D17 3.08305 0.00001 -0.00011 0.00015 0.00004 3.08309 D18 -1.05297 0.00001 -0.00002 0.00007 0.00005 -1.05292 D19 0.99113 0.00002 0.00000 0.00010 0.00010 0.99123 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08731 -0.00001 -0.00008 -0.00005 -0.00012 -3.08743 D22 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16437 D23 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D24 -1.07840 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D25 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D30 -2.12766 0.00002 0.00004 0.00028 0.00032 -2.12734 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02378 0.00000 0.00005 0.00018 0.00022 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D36 1.17199 -0.00001 0.00008 -0.00020 -0.00011 1.17188 D37 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D38 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D39 -0.96320 0.00000 0.00009 -0.00014 -0.00005 -0.96325 D40 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D41 1.05299 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D42 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D43 -0.99110 -0.00002 0.00000 -0.00012 -0.00012 -0.99122 D44 3.08730 0.00001 0.00008 0.00005 0.00013 3.08743 D45 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D46 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D48 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D49 -1.05257 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.12167 0.00000 -0.00006 0.00000 -0.00006 -2.12173 D55 2.14030 0.00001 0.00001 0.00010 0.00011 2.14042 D56 2.12162 0.00000 0.00006 0.00003 0.00009 2.12170 D57 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D58 -2.02125 0.00001 0.00007 0.00012 0.00019 -2.02106 D59 -2.14036 -0.00001 -0.00001 -0.00007 -0.00008 -2.14045 D60 2.02117 -0.00001 -0.00007 -0.00008 -0.00015 2.02102 D61 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D62 -1.89036 0.00001 -0.00003 0.00029 0.00027 -1.89009 D63 2.27803 0.00000 0.00001 0.00015 0.00016 2.27819 D64 0.19978 0.00000 -0.00003 0.00025 0.00022 0.20000 D65 1.89042 -0.00001 0.00003 -0.00033 -0.00030 1.89012 D66 -0.19972 0.00000 0.00003 -0.00028 -0.00025 -0.19997 D67 -2.27796 0.00000 -0.00001 -0.00019 -0.00020 -2.27816 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D71 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33363 0.00001 0.00006 -0.00045 -0.00039 -0.33401 D78 1.78113 -0.00004 -0.00004 -0.00077 -0.00081 1.78032 D79 -2.40339 0.00002 0.00021 -0.00035 -0.00014 -2.40353 D80 0.33360 -0.00001 -0.00006 0.00046 0.00040 0.33400 D81 -1.78117 0.00004 0.00004 0.00079 0.00083 -1.78034 D82 2.40336 -0.00002 -0.00021 0.00037 0.00015 2.40351 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.314886D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8866 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3528 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7394 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0649 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9316 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.843 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3533 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7394 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0649 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9317 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8425 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7442 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.453 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.524 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.8968 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9026 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.1143 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9164 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4537 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.8957 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9025 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9165 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.1147 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0098 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9787 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9576 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4025 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9352 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0101 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9786 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4025 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9353 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9573 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.1073 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.1074 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.319 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4968 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0665 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4961 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.067 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3621 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9595 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5027 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7682 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9056 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3624 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3666 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1132 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1132 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1483 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8756 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 172.9939 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.189 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2129 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.6688 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6455 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3306 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.7877 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7942 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8896 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7062 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3078 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7875 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1918 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7329 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1717 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2326 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9593 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9061 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5031 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3623 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.768 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3666 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.874 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1502 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -172.9918 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2118 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1876 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.6704 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3322 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6437 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.7857 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8894 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7061 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7943 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7871 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1916 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3081 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1719 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2326 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.733 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0011 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5628 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 122.6302 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5598 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0019 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -115.8089 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -122.6337 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 115.8047 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0023 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -108.3096 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 130.5214 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.4467 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 108.3129 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.4429 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -130.5176 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6511 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3136 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6508 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0357 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3134 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0354 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -19.1155 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.0513 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -137.7042 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.1138 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.0533 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 137.7023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013802 0.670092 -0.665481 2 6 0 0.791866 1.295761 -0.025445 3 6 0 0.792003 -1.295666 -0.026335 4 6 0 2.013871 -0.669430 -0.665942 5 1 0 2.819468 1.276265 -1.071395 6 1 0 2.819602 -1.275239 -1.072272 7 6 0 -0.432970 0.777573 -0.823769 8 1 0 -0.405906 1.186146 -1.838647 9 6 0 -0.432897 -0.777060 -0.824288 10 1 0 -0.405828 -1.184949 -1.839441 11 1 0 0.816239 -2.389230 -0.049250 12 1 0 0.815986 2.389343 -0.047613 13 6 0 0.694475 -0.777764 1.435643 14 1 0 -0.215097 -1.177507 1.895669 15 1 0 1.540701 -1.169002 2.009068 16 6 0 0.694392 0.776846 1.436176 17 1 0 -0.215220 1.176178 1.896481 18 1 0 1.540576 1.167783 2.009869 19 8 0 -1.690922 1.144930 -0.256245 20 8 0 -1.690792 -1.144919 -0.256959 21 6 0 -2.296114 -0.000203 0.306919 22 1 0 -2.176485 -0.000544 1.403157 23 1 0 -3.364399 -0.000180 0.057649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086881 2.281570 3.437674 2.144553 0.000000 6 H 2.144553 3.437674 2.281569 1.086881 2.551505 7 C 2.454241 1.551149 2.536687 2.847062 3.299752 8 H 2.738177 2.175862 3.298310 3.267066 3.316599 9 C 2.847069 2.536687 1.551149 2.454248 3.854229 10 H 3.267103 3.298329 2.175870 2.738212 4.129164 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184570 1.094072 3.685148 3.342656 2.510181 13 C 2.872566 2.538458 1.554064 2.483788 3.875549 14 H 3.865371 3.289636 2.173087 3.433408 4.902352 15 H 3.280137 3.282538 2.172431 2.762090 4.135678 16 C 2.483787 1.554062 2.538459 2.872567 3.324648 17 H 3.433410 2.173090 3.289640 3.865375 4.245896 18 H 2.762089 2.172429 3.282540 3.280140 3.337892 19 O 3.757383 2.498051 3.489167 4.145510 4.585339 20 O 4.145500 3.489142 2.498036 3.757378 5.183424 21 C 4.468806 3.365354 3.365376 4.468814 5.449615 22 H 4.720965 3.540115 3.540156 4.720981 5.719545 23 H 5.467835 4.354412 4.354425 5.467839 6.414379 6 7 8 9 10 6 H 0.000000 7 C 3.854221 0.000000 8 H 4.129122 1.094368 0.000000 9 C 3.299761 1.554632 2.209938 0.000000 10 H 3.316639 2.209936 2.371094 1.094368 0.000000 11 H 2.510181 3.491281 4.180776 2.181770 2.479622 12 H 4.300414 2.181768 2.479618 3.491280 4.180793 13 C 3.324648 2.965662 3.973506 2.525521 3.478885 14 H 4.245894 3.356360 4.423616 2.757891 3.739984 15 H 3.337893 3.963521 4.913340 3.475143 4.312801 16 C 3.875550 2.525529 3.478885 2.965653 3.973511 17 H 4.902355 2.757908 3.740005 3.356353 4.423614 18 H 4.135681 3.475148 4.312795 3.963515 4.913351 19 O 5.183430 1.428103 2.038862 2.366294 3.096177 20 O 4.585343 2.366298 3.096212 1.428105 2.038869 21 C 5.449627 2.314022 3.095765 2.314026 3.095750 22 H 5.719570 2.933344 3.879752 2.933358 3.879753 23 H 6.414387 3.158334 3.708906 3.158332 3.708877 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194666 3.499340 0.000000 14 H 2.512894 4.190691 1.094869 0.000000 15 H 2.500095 4.173364 1.094524 1.759477 0.000000 16 C 3.499339 2.194666 1.554610 2.204042 2.197902 17 H 4.190693 2.512898 2.204043 2.353685 2.931860 18 H 4.173365 2.500095 2.197902 2.931862 2.336785 19 O 4.338087 2.806542 3.499908 3.493209 4.574857 20 O 2.806538 4.338060 2.947745 2.610085 3.946898 21 C 3.939677 3.939643 3.289718 2.870681 4.357127 22 H 4.095327 4.095262 2.974480 2.339840 3.943335 23 H 4.816297 4.816276 4.356370 3.831778 5.406865 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759474 0.000000 19 O 2.947795 2.610153 3.946945 0.000000 20 O 3.499855 3.493151 4.574805 2.289850 0.000000 21 C 3.289704 2.870662 4.357112 1.412353 1.412356 22 H 2.974451 2.339787 3.943302 2.074005 2.074000 23 H 4.356361 3.831768 5.406855 2.051909 2.051918 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096981 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018628 0.669796 -0.669520 2 6 0 0.797423 1.295717 -0.028337 3 6 0 0.797446 -1.295711 -0.028426 4 6 0 2.018639 -0.669726 -0.669567 5 1 0 2.823875 1.275808 -1.076506 6 1 0 2.823896 -1.275697 -1.076594 7 6 0 -0.428311 0.777336 -0.825156 8 1 0 -0.402343 1.185594 -1.840189 9 6 0 -0.428306 -0.777297 -0.825194 10 1 0 -0.402370 -1.185501 -1.840250 11 1 0 0.821609 -2.389282 -0.051029 12 1 0 0.821567 2.389290 -0.050870 13 6 0 0.701545 -0.777352 1.433498 14 1 0 -0.207538 -1.176913 1.894646 15 1 0 1.548383 -1.168450 2.006115 16 6 0 0.701531 0.777258 1.433550 17 1 0 -0.207558 1.176772 1.894730 18 1 0 1.548362 1.168334 2.006194 19 8 0 -1.685623 1.144924 -0.256365 20 8 0 -1.685594 -1.144925 -0.256371 21 6 0 -2.290247 -0.000008 0.307817 22 1 0 -2.169414 -0.000016 1.403923 23 1 0 -3.358805 -0.000015 0.059720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114986 1.1809883 1.0821796 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00106 -0.00034 0.00015 0.00059 0.00006 7 3PX 0.00061 0.00019 -0.00033 -0.00023 0.00018 8 3PY 0.00028 -0.00009 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00007 -0.00126 0.00329 -0.00682 22 3PX 0.00017 0.00024 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00000 0.00080 -0.00067 0.00225 24 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00046 0.00017 -0.00126 0.00328 0.00682 37 3PX -0.00012 0.00027 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00004 -0.00080 0.00067 0.00225 39 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 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-0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00442 -0.00002 0.00899 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42251 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42351 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00195 0.00000 0.06195 188 23 H 1S -0.00189 0.03360 0.09475 0.00000 0.00678 189 2S -0.00129 0.01887 0.05547 0.00000 0.00530 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04255 0.00079 0.00000 0.04066 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 188 23 H 1S 0.03844 0.04905 0.00000 0.00085 0.00859 189 2S 0.02311 0.04170 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21976 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16293 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52880 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70706 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13474 72 3PY 0.23681 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13474 89 3PY 0.23681 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00714 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95956 145 2PZ 1.06568 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06567 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62280 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72342 174 2PY 0.54088 175 2PZ 0.72451 176 3S 0.44539 177 3PX 0.23827 178 3PY 0.10384 179 3PZ 0.23917 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978402 0.345812 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345812 5.070554 0.009580 -0.051473 -0.041981 0.005506 3 C -0.051474 0.009580 5.070549 0.345816 0.005506 -0.041981 4 C 0.654521 -0.051473 0.345816 4.978397 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347111 -0.048203 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063393 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048204 0.347112 -0.033692 0.000008 0.002220 10 H 0.001584 0.003266 -0.063392 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039855 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039855 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.002474 -0.045173 -0.001098 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001099 -0.045175 0.002474 0.000003 -0.000051 21 C -0.000127 0.001075 0.001075 -0.000127 0.000001 0.000001 22 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033692 0.002430 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347111 -0.063393 -0.048204 0.003266 -0.000011 0.370090 3 C -0.048203 0.003266 0.347112 -0.063392 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033692 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895966 0.375350 0.330848 -0.036495 0.005516 -0.036974 8 H 0.375350 0.615002 -0.036494 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036494 4.895970 0.375350 -0.036973 0.005517 10 H -0.036495 -0.006017 0.375350 0.615003 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O 0.227053 -0.042461 -0.032041 0.002697 -0.000074 0.000839 20 O -0.032040 0.002697 0.227051 -0.042461 0.000839 -0.000074 21 C -0.057772 0.005694 -0.057773 0.005694 -0.000360 -0.000360 22 H 0.002010 -0.000609 0.002011 -0.000609 0.000073 0.000073 23 H 0.002831 0.000247 0.002831 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025785 -0.009893 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086301 0.362106 0.368588 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587264 -0.035696 -0.032809 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591210 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032809 -0.030335 5.086300 0.362107 0.368588 17 H -0.032810 -0.009997 0.004162 0.362107 0.587267 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591209 19 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 20 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 21 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001134 0.000190 0.000022 -0.001134 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045173 -0.001099 0.001075 0.002676 -0.000426 3 C -0.001098 -0.045175 0.001075 0.002676 -0.000426 4 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227053 -0.032040 -0.057772 0.002010 0.002831 8 H -0.042461 0.002697 0.005694 -0.000609 0.000247 9 C -0.032041 0.227051 -0.057773 0.002011 0.002831 10 H 0.002697 -0.042461 0.005694 -0.000609 0.000248 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000883 -0.001633 0.000601 -0.001134 0.000148 14 H -0.000389 0.009462 -0.000480 0.000190 0.000119 15 H -0.000019 0.000158 0.000015 0.000022 -0.000002 16 C -0.001632 0.000883 0.000601 -0.001134 0.000148 17 H 0.009460 -0.000389 -0.000480 0.000190 0.000119 18 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 19 O 8.257467 -0.048512 0.264210 -0.053408 -0.033597 20 O -0.048512 8.257474 0.264208 -0.053409 -0.033597 21 C 0.264210 0.264208 4.641973 0.352786 0.373224 22 H -0.053408 -0.053409 0.352786 0.701793 -0.073478 23 H -0.033597 -0.033597 0.373224 -0.073478 0.617869 Mulliken charges: 1 1 C -0.118215 2 C -0.148796 3 C -0.148795 4 C -0.118214 5 H 0.130735 6 H 0.130735 7 C 0.126685 8 H 0.141228 9 C 0.126684 10 H 0.141227 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150712 15 H 0.141596 16 C -0.280861 17 H 0.150710 18 H 0.141597 19 O -0.507634 20 O -0.507637 21 C 0.206307 22 H 0.119478 23 H 0.143716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018995 3 C -0.018995 4 C 0.012522 7 C 0.267913 9 C 0.267911 13 C 0.011448 16 C 0.011445 19 O -0.507634 20 O -0.507637 21 C 0.469501 Electronic spatial extent (au): = 1323.8329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1072 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6802 ZZ= -63.5025 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7992 ZZ= 1.3785 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0220 YYY= 0.0003 ZZZ= -2.8517 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5960 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6879 YYYY= -446.1373 ZZZZ= -383.2164 XXXY= 0.0010 XXXZ= -18.3494 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7479 ZZZY= 0.0004 XXYY= -234.1614 XXZZ= -209.6007 YYZZ= -135.8003 XXYZ= 0.0001 YYXZ= -4.0967 ZZXY= -0.0003 N-N= 6.768652679427D+02 E-N=-2.518922729392D+03 KE= 4.960157397130D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276275 15.888566 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082178 2.272899 13 O -0.991854 2.736009 14 O -0.862674 1.369831 15 O -0.752366 1.586256 16 O -0.749562 1.504883 17 O -0.741183 1.507988 18 O -0.641571 1.710400 19 O -0.618471 1.581037 20 O -0.592237 1.505145 21 O -0.587799 1.480927 22 O -0.527941 1.019404 23 O -0.509550 1.090730 24 O -0.497702 1.537371 25 O -0.485262 1.473045 26 O -0.448349 1.147994 27 O -0.437960 1.530548 28 O -0.433310 1.390851 29 O -0.405297 1.380786 30 O -0.405046 1.341070 31 O -0.394954 1.177209 32 O -0.386050 1.201111 33 O -0.376008 1.489379 34 O -0.351925 1.596006 35 O -0.335973 2.232109 36 O -0.323675 1.652877 37 O -0.307108 1.458576 38 O -0.299961 1.564041 39 O -0.262197 2.082007 40 O -0.261263 1.597167 41 O -0.237737 1.751435 42 V 0.012000 1.420132 43 V 0.081308 0.928648 44 V 0.101524 1.057279 45 V 0.109084 0.991350 46 V 0.130887 1.874967 47 V 0.135915 1.155950 48 V 0.140622 1.546368 49 V 0.144993 1.066030 50 V 0.154700 1.194941 51 V 0.171913 1.351377 52 V 0.173280 1.563245 53 V 0.176101 1.276560 54 V 0.202036 1.723185 55 V 0.205303 1.205814 56 V 0.210664 1.601276 57 V 0.220246 1.666727 58 V 0.223656 1.690860 59 V 0.227625 1.186314 60 V 0.239904 1.564325 61 V 0.246752 1.897493 62 V 0.255220 1.660915 63 V 0.280588 1.671465 64 V 0.317089 2.495875 65 V 0.345307 1.893859 66 V 0.398420 2.188115 67 V 0.422386 2.114948 68 V 0.487675 1.683362 69 V 0.500291 1.875067 70 V 0.516244 1.797090 71 V 0.538628 1.935825 72 V 0.552041 2.649873 73 V 0.555047 2.022778 74 V 0.564201 2.301537 75 V 0.595793 2.315347 76 V 0.595976 2.435887 77 V 0.611269 2.342541 78 V 0.622504 2.207534 79 V 0.635243 2.521460 80 V 0.640666 2.283239 81 V 0.667162 2.358641 82 V 0.675206 2.460644 83 V 0.678648 2.701701 84 V 0.710877 2.371474 85 V 0.711422 2.257614 86 V 0.768241 2.206964 87 V 0.784686 2.153892 88 V 0.807884 2.693046 89 V 0.810954 2.249177 90 V 0.825022 2.395172 91 V 0.831577 2.609359 92 V 0.845347 2.784399 93 V 0.848273 2.793004 94 V 0.852548 2.492498 95 V 0.864612 2.688599 96 V 0.867536 2.607173 97 V 0.880277 2.586391 98 V 0.899002 2.533280 99 V 0.916037 2.689573 100 V 0.920732 2.403174 101 V 0.933722 2.518393 102 V 0.940899 2.862099 103 V 0.948589 2.797676 104 V 0.963654 2.540109 105 V 1.026835 2.599909 106 V 1.032048 2.802248 107 V 1.087933 2.312711 108 V 1.106543 2.872604 109 V 1.112251 3.112548 110 V 1.160057 2.386093 111 V 1.174783 2.557274 112 V 1.198242 2.562488 113 V 1.213518 2.288443 114 V 1.256053 2.482542 115 V 1.304682 2.609047 116 V 1.330204 2.550727 117 V 1.373072 2.938857 118 V 1.392205 2.868349 119 V 1.485216 2.626406 120 V 1.488910 2.678654 121 V 1.532438 2.725623 122 V 1.583318 2.743481 123 V 1.609004 2.758684 124 V 1.626621 2.900326 125 V 1.638740 2.834853 126 V 1.671433 2.897514 127 V 1.699200 2.985525 128 V 1.712282 3.009284 129 V 1.743298 2.988694 130 V 1.766137 3.038734 131 V 1.771455 3.106190 132 V 1.781172 3.047470 133 V 1.835461 3.347910 134 V 1.837233 3.057169 135 V 1.871272 3.326189 136 V 1.905988 3.274550 137 V 1.925463 3.387313 138 V 1.932742 3.290469 139 V 1.997071 3.524847 140 V 2.011353 3.877301 141 V 2.014800 3.693310 142 V 2.021791 3.390624 143 V 2.051468 3.637577 144 V 2.056803 3.502558 145 V 2.072636 3.515840 146 V 2.096442 3.527787 147 V 2.124980 3.542185 148 V 2.129598 3.629559 149 V 2.187386 3.452631 150 V 2.210558 3.741686 151 V 2.216150 3.874060 152 V 2.244092 3.805765 153 V 2.263055 3.675078 154 V 2.310610 3.759573 155 V 2.366547 3.767889 156 V 2.373212 3.814508 157 V 2.391239 3.785393 158 V 2.412322 3.733775 159 V 2.441133 4.009344 160 V 2.463020 3.895673 161 V 2.468392 3.929024 162 V 2.488335 3.944718 163 V 2.544571 3.988169 164 V 2.572858 4.036128 165 V 2.623854 4.313192 166 V 2.669987 4.162906 167 V 2.676453 4.200242 168 V 2.695471 4.183642 169 V 2.706657 4.236187 170 V 2.726973 4.238456 171 V 2.777138 4.474592 172 V 2.821717 4.340443 173 V 2.825679 4.374270 174 V 2.868956 4.647982 175 V 2.898677 4.626141 176 V 2.926786 4.663709 177 V 2.990714 4.591545 178 V 3.155937 5.126522 179 V 4.018647 10.853901 180 V 4.174555 10.154305 181 V 4.213971 10.609853 182 V 4.268063 10.215070 183 V 4.274136 10.388638 184 V 4.414567 10.638139 185 V 4.428033 10.558984 186 V 4.560070 10.554850 187 V 4.564670 10.637053 188 V 4.712799 11.132499 189 V 5.031559 12.107936 Total kinetic energy from orbitals= 4.960157397130D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C9H12O2|MW4015|19- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.0138015681,0. 670092126,-0.6654805309|C,0.7918661588,1.2957609638,-0.0254447666|C,0. 7920030444,-1.2956663688,-0.0263345343|C,2.0138713045,-0.6694299032,-0 .6659415429|H,2.8194678463,1.2762654786,-1.0713954113|H,2.8196017611,- 1.2752394902,-1.0722718885|C,-0.4329701083,0.7775727902,-0.8237690292| H,-0.4059059771,1.1861455983,-1.838646524|C,-0.432896659,-0.7770595169 ,-0.8242882712|H,-0.4058275145,-1.1849485974,-1.8394410272|H,0.8162392 872,-2.3892298758,-0.0492497499|H,0.8159859899,2.3893425664,-0.0476130 508|C,0.6944745955,-0.7777639972,1.4356434846|H,-0.2150965901,-1.17750 717,1.895668945|H,1.5407012904,-1.1690019467,2.0090681412|C,0.69439164 77,0.7768463859,1.4361757988|H,-0.2152199162,1.1761779772,1.8964805787 |H,1.5405761324,1.167782525,2.0098692065|O,-1.6909222219,1.1449304009, -0.2562450086|O,-1.6907919107,-1.144919228,-0.2569586914|C,-2.29611433 59,-0.0002026926,0.3069186414|H,-2.1764847026,-0.0005442245,1.40315711 28|H,-3.36439869,-0.0001798013,0.057649118||Version=EM64W-G09RevD.01|S tate=1-A|HF=-500.58488|RMSD=8.113e-009|RMSF=5.772e-005|Dipole=0.549118 6,0.0000198,0.0427623|Quadrupole=0.3165073,-1.3376885,1.0211812,0.0006 458,-1.6738375,-0.0007762|PG=C01 [X(C9H12O2)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 19:07:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\exercise (2)\peoductexo631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138015681,0.670092126,-0.6654805309 C,0,0.7918661588,1.2957609638,-0.0254447666 C,0,0.7920030444,-1.2956663688,-0.0263345343 C,0,2.0138713045,-0.6694299032,-0.6659415429 H,0,2.8194678463,1.2762654786,-1.0713954113 H,0,2.8196017611,-1.2752394902,-1.0722718885 C,0,-0.4329701083,0.7775727902,-0.8237690292 H,0,-0.4059059771,1.1861455983,-1.838646524 C,0,-0.432896659,-0.7770595169,-0.8242882712 H,0,-0.4058275145,-1.1849485974,-1.8394410272 H,0,0.8162392872,-2.3892298758,-0.0492497499 H,0,0.8159859899,2.3893425664,-0.0476130508 C,0,0.6944745955,-0.7777639972,1.4356434846 H,0,-0.2150965901,-1.17750717,1.895668945 H,0,1.5407012904,-1.1690019467,2.0090681412 C,0,0.6943916477,0.7768463859,1.4361757988 H,0,-0.2152199162,1.1761779772,1.8964805787 H,0,1.5405761324,1.167782525,2.0098692065 O,0,-1.6909222219,1.1449304009,-0.2562450086 O,0,-1.6907919107,-1.144919228,-0.2569586914 C,0,-2.2961143359,-0.0002026926,0.3069186414 H,0,-2.1764847026,-0.0005442245,1.4031571128 H,0,-3.36439869,-0.0001798013,0.057649118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3528 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0649 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.843 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3533 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7394 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0649 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9317 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8425 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.453 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.524 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.8968 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9026 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.1143 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9164 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4537 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.8957 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9025 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9165 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.1147 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0098 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9787 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9576 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4025 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9352 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0101 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9786 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4025 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9573 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.1073 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.1074 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.319 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4968 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0665 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4961 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.067 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9595 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5027 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7682 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9056 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3624 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3666 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1132 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1132 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1483 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8756 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 172.9939 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.189 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2129 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.6688 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6455 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3306 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.7877 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7942 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8896 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7062 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3078 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7875 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1918 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7329 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1717 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2326 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9593 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9061 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5031 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3623 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.768 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3666 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.874 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1502 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -172.9918 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2118 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1876 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.6704 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3322 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6437 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.7857 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8894 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7061 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7943 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7871 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1916 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3081 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1719 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2326 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.733 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0011 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5628 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 122.6302 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5598 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0019 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -115.8089 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -122.6337 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 115.8047 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0023 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -108.3096 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 130.5214 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 11.4467 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 108.3129 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -11.4429 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -130.5176 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6511 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3136 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6508 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0357 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3134 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0354 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -19.1155 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.0513 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -137.7042 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 19.1138 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.0533 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 137.7023 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 2.013802 0.670092 -0.665481 2 6 0 0.791866 1.295761 -0.025445 3 6 0 0.792003 -1.295666 -0.026335 4 6 0 2.013871 -0.669430 -0.665942 5 1 0 2.819468 1.276265 -1.071395 6 1 0 2.819602 -1.275239 -1.072272 7 6 0 -0.432970 0.777573 -0.823769 8 1 0 -0.405906 1.186146 -1.838647 9 6 0 -0.432897 -0.777060 -0.824288 10 1 0 -0.405828 -1.184949 -1.839441 11 1 0 0.816239 -2.389230 -0.049250 12 1 0 0.815986 2.389343 -0.047613 13 6 0 0.694475 -0.777764 1.435643 14 1 0 -0.215097 -1.177507 1.895669 15 1 0 1.540701 -1.169002 2.009068 16 6 0 0.694392 0.776846 1.436176 17 1 0 -0.215220 1.176178 1.896481 18 1 0 1.540576 1.167783 2.009869 19 8 0 -1.690922 1.144930 -0.256245 20 8 0 -1.690792 -1.144919 -0.256959 21 6 0 -2.296114 -0.000203 0.306919 22 1 0 -2.176485 -0.000544 1.403157 23 1 0 -3.364399 -0.000180 0.057649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086881 2.281570 3.437674 2.144553 0.000000 6 H 2.144553 3.437674 2.281569 1.086881 2.551505 7 C 2.454241 1.551149 2.536687 2.847062 3.299752 8 H 2.738177 2.175862 3.298310 3.267066 3.316599 9 C 2.847069 2.536687 1.551149 2.454248 3.854229 10 H 3.267103 3.298329 2.175870 2.738212 4.129164 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184570 1.094072 3.685148 3.342656 2.510181 13 C 2.872566 2.538458 1.554064 2.483788 3.875549 14 H 3.865371 3.289636 2.173087 3.433408 4.902352 15 H 3.280137 3.282538 2.172431 2.762090 4.135678 16 C 2.483787 1.554062 2.538459 2.872567 3.324648 17 H 3.433410 2.173090 3.289640 3.865375 4.245896 18 H 2.762089 2.172429 3.282540 3.280140 3.337892 19 O 3.757383 2.498051 3.489167 4.145510 4.585339 20 O 4.145500 3.489142 2.498036 3.757378 5.183424 21 C 4.468806 3.365354 3.365376 4.468814 5.449615 22 H 4.720965 3.540115 3.540156 4.720981 5.719545 23 H 5.467835 4.354412 4.354425 5.467839 6.414379 6 7 8 9 10 6 H 0.000000 7 C 3.854221 0.000000 8 H 4.129122 1.094368 0.000000 9 C 3.299761 1.554632 2.209938 0.000000 10 H 3.316639 2.209936 2.371094 1.094368 0.000000 11 H 2.510181 3.491281 4.180776 2.181770 2.479622 12 H 4.300414 2.181768 2.479618 3.491280 4.180793 13 C 3.324648 2.965662 3.973506 2.525521 3.478885 14 H 4.245894 3.356360 4.423616 2.757891 3.739984 15 H 3.337893 3.963521 4.913340 3.475143 4.312801 16 C 3.875550 2.525529 3.478885 2.965653 3.973511 17 H 4.902355 2.757908 3.740005 3.356353 4.423614 18 H 4.135681 3.475148 4.312795 3.963515 4.913351 19 O 5.183430 1.428103 2.038862 2.366294 3.096177 20 O 4.585343 2.366298 3.096212 1.428105 2.038869 21 C 5.449627 2.314022 3.095765 2.314026 3.095750 22 H 5.719570 2.933344 3.879752 2.933358 3.879753 23 H 6.414387 3.158334 3.708906 3.158332 3.708877 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194666 3.499340 0.000000 14 H 2.512894 4.190691 1.094869 0.000000 15 H 2.500095 4.173364 1.094524 1.759477 0.000000 16 C 3.499339 2.194666 1.554610 2.204042 2.197902 17 H 4.190693 2.512898 2.204043 2.353685 2.931860 18 H 4.173365 2.500095 2.197902 2.931862 2.336785 19 O 4.338087 2.806542 3.499908 3.493209 4.574857 20 O 2.806538 4.338060 2.947745 2.610085 3.946898 21 C 3.939677 3.939643 3.289718 2.870681 4.357127 22 H 4.095327 4.095262 2.974480 2.339840 3.943335 23 H 4.816297 4.816276 4.356370 3.831778 5.406865 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759474 0.000000 19 O 2.947795 2.610153 3.946945 0.000000 20 O 3.499855 3.493151 4.574805 2.289850 0.000000 21 C 3.289704 2.870662 4.357112 1.412353 1.412356 22 H 2.974451 2.339787 3.943302 2.074005 2.074000 23 H 4.356361 3.831768 5.406855 2.051909 2.051918 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096981 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018628 0.669796 -0.669520 2 6 0 0.797423 1.295717 -0.028337 3 6 0 0.797446 -1.295711 -0.028426 4 6 0 2.018639 -0.669726 -0.669567 5 1 0 2.823875 1.275808 -1.076506 6 1 0 2.823896 -1.275697 -1.076594 7 6 0 -0.428311 0.777336 -0.825156 8 1 0 -0.402343 1.185594 -1.840189 9 6 0 -0.428306 -0.777297 -0.825194 10 1 0 -0.402370 -1.185501 -1.840250 11 1 0 0.821609 -2.389282 -0.051029 12 1 0 0.821567 2.389290 -0.050870 13 6 0 0.701545 -0.777352 1.433498 14 1 0 -0.207538 -1.176913 1.894646 15 1 0 1.548383 -1.168450 2.006115 16 6 0 0.701531 0.777258 1.433550 17 1 0 -0.207558 1.176772 1.894730 18 1 0 1.548362 1.168334 2.006194 19 8 0 -1.685623 1.144924 -0.256365 20 8 0 -1.685594 -1.144925 -0.256371 21 6 0 -2.290247 -0.000008 0.307817 22 1 0 -2.169414 -0.000016 1.403923 23 1 0 -3.358805 -0.000015 0.059720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114986 1.1809883 1.0821796 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814654155993 1.265731187805 -1.265209502595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.814654155993 1.265731187805 -1.265209502595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.814654155993 1.265731187805 -1.265209502595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814654155993 1.265731187805 -1.265209502595 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506911788518 2.448549706751 -0.053548719724 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506911788518 2.448549706751 -0.053548719724 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506911788518 2.448549706751 -0.053548719724 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506911788518 2.448549706751 -0.053548719724 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506954022250 -2.448538537571 -0.053716505884 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506954022250 -2.448538537571 -0.053716505884 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506954022250 -2.448538537571 -0.053716505884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506954022250 -2.448538537571 -0.053716505884 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814674056195 -1.265598748060 -1.265298283331 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.814674056195 -1.265598748060 -1.265298283331 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.814674056195 -1.265598748060 -1.265298283331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814674056195 -1.265598748060 -1.265298283331 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336350016835 2.410928424654 -2.034302357548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.336350016835 2.410928424654 -2.034302357548 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336389970063 -2.410717481175 -2.034468344920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.336389970063 -2.410717481175 -2.034468344920 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809390888246 1.468951926651 -1.559318440779 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.809390888246 1.468951926651 -1.559318440779 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.809390888246 1.468951926651 -1.559318440779 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809390888246 1.468951926651 -1.559318440779 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760318571250 2.240447543418 -3.477452547449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760318571250 2.240447543418 -3.477452547449 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809381905763 -1.468877537307 -1.559391600135 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.809381905763 -1.468877537307 -1.559391600135 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.809381905763 -1.468877537307 -1.559391600135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809381905763 -1.468877537307 -1.559391600135 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760368297464 -2.240271373948 -3.477568907589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760368297464 -2.240271373948 -3.477568907589 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552615762149 -4.515089381607 -0.096431374318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552615762149 -4.515089381607 -0.096431374318 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552536209671 4.515104377381 -0.096129583692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552536209671 4.515104377381 -0.096129583692 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325727719208 -1.468982845114 2.708919519194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.325727719208 -1.468982845114 2.708919519194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.325727719208 -1.468982845114 2.708919519194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325727719208 -1.468982845114 2.708919519194 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392190499490 -2.224043318005 3.580361427837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.392190499490 -2.224043318005 3.580361427837 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.926020578852 -2.208051062525 3.791007526855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.926020578852 -2.208051062525 3.791007526855 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325700812548 1.468805196914 2.709017413917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.325700812548 1.468805196914 2.709017413917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.325700812548 1.468805196914 2.709017413917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325700812548 1.468805196914 2.709017413917 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392226959172 2.223777280678 3.580520423213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.392226959172 2.223777280678 3.580520423213 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.925979236092 2.207831883740 3.791156428141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.925979236092 2.207831883740 3.791156428141 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185366732497 2.163593644024 -0.484459287298 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185366732497 2.163593644024 -0.484459287298 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185366732497 2.163593644024 -0.484459287298 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185366732497 2.163593644024 -0.484459287298 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185311583522 -2.163595256932 -0.484470489627 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185311583522 -2.163595256932 -0.484470489627 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185311583522 -2.163595256932 -0.484470489627 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185311583522 -2.163595256932 -0.484470489627 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327939986270 -0.000014729448 0.581689482101 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.327939986270 -0.000014729448 0.581689482101 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.327939986270 -0.000014729448 0.581689482101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327939986270 -0.000014729448 0.581689482101 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.099598847627 -0.000029791083 2.653030662778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.099598847627 -0.000029791083 2.653030662778 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347220717081 -0.000027921998 0.112854685512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.347220717081 -0.000027921998 0.112854685512 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652679427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\peoductexo631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.584879993 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.01D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00106 -0.00035 0.00015 0.00059 0.00006 7 3PX 0.00061 0.00019 -0.00033 -0.00023 0.00018 8 3PY 0.00028 -0.00009 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00007 -0.00126 0.00329 -0.00682 22 3PX 0.00017 0.00024 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00000 0.00080 -0.00067 0.00225 24 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00047 0.00017 -0.00126 0.00328 0.00682 37 3PX -0.00012 0.00027 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00004 -0.00080 0.00067 0.00225 39 3PZ -0.00005 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 48 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00096 -0.00056 0.00015 0.00059 -0.00006 52 3PX -0.00056 0.00031 -0.00033 -0.00023 -0.00018 53 3PY 0.00029 0.00003 0.00029 -0.00011 -0.00053 54 3PZ 0.00018 -0.00006 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 60 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 65 7 C 1S 0.00001 0.00000 -0.00016 0.70247 -0.70233 66 2S 0.00013 0.00016 -0.00039 0.03513 -0.03655 67 2PX -0.00027 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4YY -0.00070 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13474 89 3PY 0.23681 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00714 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95956 145 2PZ 1.06568 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06567 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62280 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72342 174 2PY 0.54088 175 2PZ 0.72451 176 3S 0.44539 177 3PX 0.23827 178 3PY 0.10384 179 3PZ 0.23917 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978402 0.345812 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345812 5.070555 0.009580 -0.051473 -0.041981 0.005506 3 C -0.051474 0.009580 5.070550 0.345816 0.005506 -0.041981 4 C 0.654521 -0.051473 0.345816 4.978396 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347111 -0.048203 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063393 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048204 0.347112 -0.033692 0.000008 0.002220 10 H 0.001584 0.003266 -0.063392 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039855 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039855 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.002474 -0.045173 -0.001098 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001099 -0.045175 0.002474 0.000003 -0.000051 21 C -0.000127 0.001075 0.001075 -0.000127 0.000001 0.000001 22 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033692 0.002430 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347111 -0.063393 -0.048204 0.003266 -0.000011 0.370090 3 C -0.048203 0.003266 0.347112 -0.063392 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033692 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895966 0.375350 0.330848 -0.036495 0.005516 -0.036974 8 H 0.375350 0.615002 -0.036494 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036494 4.895969 0.375350 -0.036973 0.005517 10 H -0.036495 -0.006017 0.375350 0.615003 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O 0.227053 -0.042461 -0.032041 0.002697 -0.000074 0.000839 20 O -0.032040 0.002697 0.227051 -0.042461 0.000839 -0.000074 21 C -0.057772 0.005694 -0.057773 0.005694 -0.000360 -0.000360 22 H 0.002010 -0.000609 0.002011 -0.000609 0.000073 0.000073 23 H 0.002831 0.000247 0.002831 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025785 -0.009893 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086302 0.362106 0.368588 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587263 -0.035696 -0.032809 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591209 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032809 -0.030335 5.086301 0.362107 0.368588 17 H -0.032810 -0.009997 0.004162 0.362107 0.587267 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591209 19 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 20 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 21 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001134 0.000190 0.000022 -0.001134 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045173 -0.001099 0.001075 0.002676 -0.000426 3 C -0.001098 -0.045175 0.001075 0.002676 -0.000426 4 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227053 -0.032040 -0.057772 0.002010 0.002831 8 H -0.042461 0.002697 0.005694 -0.000609 0.000247 9 C -0.032041 0.227051 -0.057773 0.002011 0.002831 10 H 0.002697 -0.042461 0.005694 -0.000609 0.000248 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000883 -0.001633 0.000601 -0.001134 0.000148 14 H -0.000389 0.009462 -0.000480 0.000190 0.000119 15 H -0.000019 0.000158 0.000015 0.000022 -0.000002 16 C -0.001632 0.000883 0.000601 -0.001134 0.000148 17 H 0.009460 -0.000389 -0.000480 0.000190 0.000119 18 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 19 O 8.257467 -0.048512 0.264210 -0.053408 -0.033597 20 O -0.048512 8.257474 0.264208 -0.053409 -0.033597 21 C 0.264210 0.264208 4.641972 0.352786 0.373224 22 H -0.053408 -0.053409 0.352786 0.701793 -0.073478 23 H -0.033597 -0.033597 0.373224 -0.073478 0.617869 Mulliken charges: 1 1 C -0.118215 2 C -0.148796 3 C -0.148796 4 C -0.118213 5 H 0.130735 6 H 0.130735 7 C 0.126685 8 H 0.141228 9 C 0.126684 10 H 0.141227 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150712 15 H 0.141596 16 C -0.280861 17 H 0.150710 18 H 0.141597 19 O -0.507634 20 O -0.507637 21 C 0.206308 22 H 0.119478 23 H 0.143716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018995 3 C -0.018995 4 C 0.012522 7 C 0.267913 9 C 0.267911 13 C 0.011448 16 C 0.011445 19 O -0.507634 20 O -0.507637 21 C 0.469501 APT charges: 1 1 C -0.029108 2 C 0.045595 3 C 0.045598 4 C -0.029106 5 H 0.006839 6 H 0.006839 7 C 0.439899 8 H -0.066542 9 C 0.439894 10 H -0.066545 11 H -0.046242 12 H -0.046242 13 C 0.072400 14 H -0.023015 15 H -0.039032 16 C 0.072402 17 H -0.023019 18 H -0.039032 19 O -0.690637 20 O -0.690636 21 C 0.841373 22 H -0.105719 23 H -0.075964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022269 2 C -0.000647 3 C -0.000644 4 C -0.022267 7 C 0.373357 9 C 0.373348 13 C 0.010353 16 C 0.010351 19 O -0.690637 20 O -0.690636 21 C 0.659691 Electronic spatial extent (au): = 1323.8329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1072 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6803 ZZ= -63.5025 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7992 ZZ= 1.3785 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0220 YYY= 0.0003 ZZZ= -2.8517 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5960 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6880 YYYY= -446.1373 ZZZZ= -383.2164 XXXY= 0.0010 XXXZ= -18.3494 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7479 ZZZY= 0.0004 XXYY= -234.1614 XXZZ= -209.6007 YYZZ= -135.8003 XXYZ= 0.0001 YYXZ= -4.0967 ZZXY= -0.0003 N-N= 6.768652679427D+02 E-N=-2.518922729053D+03 KE= 4.960157393086D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276275 15.888566 4 O -10.237982 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082178 2.272899 13 O -0.991854 2.736009 14 O -0.862674 1.369831 15 O -0.752366 1.586255 16 O -0.749562 1.504883 17 O -0.741183 1.507989 18 O -0.641571 1.710400 19 O -0.618471 1.581036 20 O -0.592237 1.505145 21 O -0.587799 1.480928 22 O -0.527941 1.019403 23 O -0.509550 1.090730 24 O -0.497702 1.537371 25 O -0.485261 1.473045 26 O -0.448349 1.147995 27 O -0.437960 1.530548 28 O -0.433310 1.390850 29 O -0.405297 1.380786 30 O -0.405046 1.341069 31 O -0.394955 1.177209 32 O -0.386050 1.201111 33 O -0.376008 1.489380 34 O -0.351925 1.596006 35 O -0.335973 2.232108 36 O -0.323675 1.652878 37 O -0.307108 1.458576 38 O -0.299961 1.564042 39 O -0.262196 2.082007 40 O -0.261263 1.597166 41 O -0.237737 1.751436 42 V 0.012000 1.420132 43 V 0.081308 0.928648 44 V 0.101524 1.057278 45 V 0.109084 0.991350 46 V 0.130887 1.874966 47 V 0.135915 1.155949 48 V 0.140622 1.546370 49 V 0.144993 1.066031 50 V 0.154700 1.194941 51 V 0.171913 1.351378 52 V 0.173280 1.563244 53 V 0.176101 1.276560 54 V 0.202036 1.723182 55 V 0.205303 1.205813 56 V 0.210664 1.601278 57 V 0.220246 1.666727 58 V 0.223656 1.690860 59 V 0.227625 1.186314 60 V 0.239904 1.564324 61 V 0.246752 1.897494 62 V 0.255220 1.660915 63 V 0.280588 1.671465 64 V 0.317089 2.495874 65 V 0.345307 1.893860 66 V 0.398420 2.188115 67 V 0.422386 2.114948 68 V 0.487675 1.683362 69 V 0.500291 1.875067 70 V 0.516244 1.797089 71 V 0.538628 1.935826 72 V 0.552041 2.649873 73 V 0.555047 2.022778 74 V 0.564201 2.301537 75 V 0.595793 2.315348 76 V 0.595976 2.435887 77 V 0.611269 2.342541 78 V 0.622504 2.207534 79 V 0.635243 2.521460 80 V 0.640666 2.283239 81 V 0.667162 2.358641 82 V 0.675206 2.460644 83 V 0.678648 2.701701 84 V 0.710877 2.371474 85 V 0.711422 2.257614 86 V 0.768241 2.206963 87 V 0.784686 2.153892 88 V 0.807884 2.693046 89 V 0.810954 2.249177 90 V 0.825022 2.395173 91 V 0.831577 2.609359 92 V 0.845347 2.784397 93 V 0.848273 2.793006 94 V 0.852548 2.492498 95 V 0.864612 2.688599 96 V 0.867536 2.607173 97 V 0.880277 2.586391 98 V 0.899002 2.533280 99 V 0.916037 2.689573 100 V 0.920732 2.403174 101 V 0.933722 2.518393 102 V 0.940899 2.862100 103 V 0.948589 2.797675 104 V 0.963654 2.540108 105 V 1.026835 2.599909 106 V 1.032048 2.802248 107 V 1.087933 2.312711 108 V 1.106543 2.872604 109 V 1.112251 3.112548 110 V 1.160057 2.386093 111 V 1.174783 2.557274 112 V 1.198242 2.562488 113 V 1.213518 2.288443 114 V 1.256053 2.482542 115 V 1.304682 2.609047 116 V 1.330204 2.550727 117 V 1.373072 2.938857 118 V 1.392205 2.868349 119 V 1.485216 2.626406 120 V 1.488910 2.678654 121 V 1.532438 2.725623 122 V 1.583318 2.743481 123 V 1.609004 2.758684 124 V 1.626621 2.900326 125 V 1.638740 2.834853 126 V 1.671433 2.897514 127 V 1.699200 2.985526 128 V 1.712282 3.009284 129 V 1.743298 2.988694 130 V 1.766137 3.038734 131 V 1.771455 3.106190 132 V 1.781172 3.047470 133 V 1.835461 3.347910 134 V 1.837233 3.057169 135 V 1.871272 3.326189 136 V 1.905988 3.274550 137 V 1.925463 3.387313 138 V 1.932742 3.290469 139 V 1.997071 3.524844 140 V 2.011354 3.877304 141 V 2.014800 3.693310 142 V 2.021791 3.390624 143 V 2.051468 3.637577 144 V 2.056803 3.502558 145 V 2.072636 3.515840 146 V 2.096442 3.527787 147 V 2.124980 3.542185 148 V 2.129598 3.629559 149 V 2.187386 3.452631 150 V 2.210558 3.741686 151 V 2.216150 3.874059 152 V 2.244092 3.805765 153 V 2.263055 3.675079 154 V 2.310610 3.759573 155 V 2.366547 3.767889 156 V 2.373212 3.814508 157 V 2.391239 3.785393 158 V 2.412322 3.733775 159 V 2.441133 4.009343 160 V 2.463020 3.895674 161 V 2.468392 3.929023 162 V 2.488335 3.944718 163 V 2.544571 3.988169 164 V 2.572858 4.036128 165 V 2.623854 4.313192 166 V 2.669987 4.162906 167 V 2.676453 4.200242 168 V 2.695471 4.183642 169 V 2.706657 4.236187 170 V 2.726973 4.238456 171 V 2.777138 4.474592 172 V 2.821717 4.340443 173 V 2.825679 4.374270 174 V 2.868956 4.647982 175 V 2.898677 4.626141 176 V 2.926786 4.663709 177 V 2.990714 4.591545 178 V 3.155937 5.126522 179 V 4.018647 10.853901 180 V 4.174555 10.154305 181 V 4.213971 10.609853 182 V 4.268063 10.215070 183 V 4.274136 10.388638 184 V 4.414567 10.638139 185 V 4.428033 10.558984 186 V 4.560070 10.554850 187 V 4.564670 10.637053 188 V 4.712799 11.132499 189 V 5.031559 12.107936 Total kinetic energy from orbitals= 4.960157393086D+02 Exact polarizability: 96.227 0.000 87.399 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1052 -1.7480 0.0007 0.0012 0.0014 6.7345 Low frequencies --- 109.3184 159.7087 236.6382 Diagonal vibrational polarizability: 12.0901497 3.4690170 9.7883783 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 -- 109.3165 159.7067 236.6375 Red. masses -- 5.2677 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8241 4.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3958 349.9559 366.8648 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2799 489.1185 584.4414 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9184 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1101 638.8541 717.0286 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0471 37.2631 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 20 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9960 793.4594 797.3709 Red. masses -- 9.8945 5.1447 3.9113 Frc consts -- 3.2269 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 -0.03 -0.05 -0.05 0.01 0.16 0.18 0.17 0.25 0.13 11 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7667 835.2459 870.3124 Red. masses -- 1.5259 2.6285 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4241 4.5312 7.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 20 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4137 962.5309 964.1259 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9683 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5873 999.4912 1025.1718 Red. masses -- 2.7316 4.8965 4.5446 Frc consts -- 1.5697 2.8820 2.8141 IR Inten -- 37.0464 16.5889 10.8187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 -0.27 -0.01 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 9 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8059 1052.1527 1066.6641 Red. masses -- 2.4747 2.1469 3.1896 Frc consts -- 1.5462 1.4003 2.1382 IR Inten -- 8.0642 1.0826 11.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 20 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5889 1117.4992 1138.1576 Red. masses -- 2.8445 2.7899 2.1721 Frc consts -- 2.0007 2.0527 1.6578 IR Inten -- 24.3490 12.5985 130.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0850 1169.3512 1191.2093 Red. masses -- 1.2972 1.0812 2.0008 Frc consts -- 1.0197 0.8711 1.6728 IR Inten -- 26.5003 8.3648 110.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3856 1219.2610 1268.6845 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3823 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1729 1303.4497 1326.1213 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0140 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2087 1348.1803 1372.8848 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 20 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6305 1394.4731 1397.2954 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2736 0.2831 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5428 1458.0906 1523.1326 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 0.18 -0.08 -0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9172 1590.5892 1688.6070 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4811 4.9297 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4033 3066.3917 3068.2802 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0788 IR Inten -- 101.8149 16.5021 90.0458 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.5024 3076.0729 3087.1010 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7468 33.7141 75.0068 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8748 3099.6159 3100.3891 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2355 0.1991 5.4890 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0287 3183.2196 3205.5102 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4635 8.3748 31.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.212261528.161821667.69104 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.8 (Joules/Mol) 125.67753 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.78 340.47 360.26 503.51 (Kelvin) 527.84 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.86 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.57 4422.08 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.847857D-77 -77.071678 -177.464096 Total V=0 0.112327D+16 15.050483 34.655018 Vib (Bot) 0.212474D-90 -90.672693 -208.781592 Vib (Bot) 1 0.187384D+01 0.272732 0.627989 Vib (Bot) 2 0.126597D+01 0.102423 0.235838 Vib (Bot) 3 0.829875D+00 -0.080987 -0.186480 Vib (Bot) 4 0.779307D+00 -0.108292 -0.249351 Vib (Bot) 5 0.527223D+00 -0.278006 -0.640131 Vib (Bot) 6 0.497316D+00 -0.303368 -0.698531 Vib (Bot) 7 0.449533D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339250D+00 -0.469480 -1.081018 Vib (Bot) 9 0.259571D+00 -0.585744 -1.348726 Vib (V=0) 0.281493D+02 1.449467 3.337521 Vib (V=0) 1 0.243940D+01 0.387283 0.891752 Vib (V=0) 2 0.186113D+01 0.269777 0.621185 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142592D+01 0.154094 0.354814 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081063 0.186655 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043058 0.099146 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069529 0.000046408 0.000038399 2 6 0.000071476 -0.000032467 -0.000027286 3 6 0.000071740 0.000032930 -0.000026534 4 6 -0.000069501 -0.000046277 0.000038193 5 1 -0.000000626 0.000008684 -0.000004442 6 1 -0.000000646 -0.000008671 -0.000004490 7 6 -0.000053761 0.000087833 -0.000020266 8 1 -0.000019552 -0.000014136 0.000027180 9 6 -0.000054132 -0.000088289 -0.000019357 10 1 -0.000019227 0.000013635 0.000027437 11 1 -0.000000291 0.000013178 0.000003687 12 1 -0.000000176 -0.000013203 0.000003854 13 6 0.000002758 0.000059682 0.000021679 14 1 0.000043068 -0.000008723 -0.000009734 15 1 -0.000010238 -0.000010839 0.000020324 16 6 0.000002559 -0.000059605 0.000022609 17 1 0.000043091 0.000008634 -0.000010163 18 1 -0.000010216 0.000010625 0.000020209 19 8 0.000074119 0.000089506 -0.000081722 20 8 0.000073224 -0.000088131 -0.000083448 21 6 -0.000226647 -0.000000802 0.000205910 22 1 0.000059237 0.000000368 -0.000115513 23 1 0.000093271 -0.000000344 -0.000026528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226647 RMS 0.000057707 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109193 RMS 0.000024704 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049929 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R14 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R15 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69873 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98787 0.00001 0.00000 0.00038 0.00038 1.98825 A22 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A24 1.83114 0.00002 0.00000 0.00000 -0.00001 1.83113 A25 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A27 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 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011551,-0.00009327,0.00000034,0.00002653|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 13 minutes 25.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 19:20:37 2017.