Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12776. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\endoop tTS631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/5=1,14=-1,18=20,26=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 -1.79567 -0.35604 0. C -2.72563 0.29425 -0.80395 C -2.72636 1.70062 -0.80531 C -1.79731 2.35353 -0.00254 C -1.40568 1.77076 1.33136 C -1.40524 0.22979 1.33296 H -1.6357 -1.4299 -0.09178 H -3.32006 -0.25187 -1.52945 H -3.32132 2.24469 -1.53195 H -1.63821 3.42729 -0.09672 H -0.41429 2.16125 1.63739 H -2.12422 -0.14133 2.09305 H -2.12423 2.14308 2.09125 H -0.41392 -0.15948 1.64067 C 1.65875 0.99937 0.25689 O 0.99442 2.16382 -0.30181 C -0.07427 1.69836 -1.09926 C -0.07416 0.2975 -1.09797 H 2.70072 0.99945 -0.08997 H 1.5157 1.00009 1.3451 H -0.33457 2.41385 -1.85589 H -0.33386 -0.4192 -1.85372 O 0.99512 -0.16623 -0.30015 Add virtual bond connecting atoms C17 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.1439 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.145 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(11,20) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.2705 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4009 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1753 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.686 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 95.6443 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.8015 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 97.2626 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 98.0138 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9375 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.1567 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.1493 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.943 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.1464 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.1548 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1907 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.687 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 95.6298 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 114.8062 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 97.219 calculate D2E/DX2 analytically ! ! A18 A(10,4,17) 98.0201 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8052 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.9034 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.9323 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.5909 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5643 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7677 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8071 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 107.9248 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 109.913 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.5619 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.5907 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 105.7659 calculate D2E/DX2 analytically ! ! A31 A(5,11,20) 122.9767 calculate D2E/DX2 analytically ! ! A32 A(6,14,20) 122.9902 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.2061 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 108.7386 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 106.6732 calculate D2E/DX2 analytically ! ! A36 A(19,15,20) 115.9011 calculate D2E/DX2 analytically ! ! A37 A(19,15,23) 108.2076 calculate D2E/DX2 analytically ! ! A38 A(20,15,23) 108.7379 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.4024 calculate D2E/DX2 analytically ! ! A40 A(4,17,16) 102.6194 calculate D2E/DX2 analytically ! ! A41 A(4,17,18) 107.7604 calculate D2E/DX2 analytically ! ! A42 A(4,17,21) 87.8232 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 109.2075 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 111.2122 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 131.8542 calculate D2E/DX2 analytically ! ! A46 A(1,18,17) 107.773 calculate D2E/DX2 analytically ! ! A47 A(1,18,22) 87.8662 calculate D2E/DX2 analytically ! ! A48 A(1,18,23) 102.6225 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 131.8362 calculate D2E/DX2 analytically ! ! A50 A(17,18,23) 109.2026 calculate D2E/DX2 analytically ! ! A51 A(22,18,23) 111.2005 calculate D2E/DX2 analytically ! ! A52 A(11,20,14) 61.4572 calculate D2E/DX2 analytically ! ! A53 A(11,20,15) 103.8086 calculate D2E/DX2 analytically ! ! A54 A(14,20,15) 103.8568 calculate D2E/DX2 analytically ! ! A55 A(15,23,18) 107.4015 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.3249 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -154.626 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.2699 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.7791 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -66.4699 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 103.5791 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -33.6677 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 87.5153 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -157.5929 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 169.5539 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -69.263 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 45.6287 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 67.2143 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -171.6027 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,14) -56.7109 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,17) 58.2829 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) -75.2662 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) 173.4799 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,17) -63.1686 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 163.2824 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) 52.0284 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,17) -179.5907 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) 46.8603 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) -64.3937 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0097 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 170.1483 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -170.163 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.0049 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -35.2934 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 169.2434 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) 66.4447 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 154.6528 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.8105 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,17) -103.6091 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 33.6051 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 157.5219 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -87.5851 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -169.5627 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -45.6458 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 69.2472 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) -67.2367 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,11) 56.6802 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,13) 171.5732 calculate D2E/DX2 analytically ! ! D44 D(3,4,17,16) -173.4374 calculate D2E/DX2 analytically ! ! D45 D(3,4,17,18) -58.2414 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,21) 75.3065 calculate D2E/DX2 analytically ! ! D47 D(5,4,17,16) -51.9816 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,18) 63.2145 calculate D2E/DX2 analytically ! ! D49 D(5,4,17,21) -163.2377 calculate D2E/DX2 analytically ! ! D50 D(10,4,17,16) 64.4371 calculate D2E/DX2 analytically ! ! D51 D(10,4,17,18) 179.6331 calculate D2E/DX2 analytically ! ! D52 D(10,4,17,21) -46.8191 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0372 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.2108 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 123.5879 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -123.4998 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 116.2522 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.051 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 120.2952 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0473 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -116.154 calculate D2E/DX2 analytically ! ! D62 D(4,5,11,20) -98.6947 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,20) 26.5015 calculate D2E/DX2 analytically ! ! D64 D(13,5,11,20) 145.0425 calculate D2E/DX2 analytically ! ! D65 D(1,6,14,20) 98.6071 calculate D2E/DX2 analytically ! ! D66 D(5,6,14,20) -26.5983 calculate D2E/DX2 analytically ! ! D67 D(12,6,14,20) -145.1353 calculate D2E/DX2 analytically ! ! D68 D(5,11,20,14) -29.1062 calculate D2E/DX2 analytically ! ! D69 D(5,11,20,15) 69.3503 calculate D2E/DX2 analytically ! ! D70 D(6,14,20,11) 29.1503 calculate D2E/DX2 analytically ! ! D71 D(6,14,20,15) -69.226 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,17) 119.4874 calculate D2E/DX2 analytically ! ! D73 D(20,15,16,17) -113.8464 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) 3.2641 calculate D2E/DX2 analytically ! ! D75 D(16,15,20,11) 26.1148 calculate D2E/DX2 analytically ! ! D76 D(16,15,20,14) 89.6175 calculate D2E/DX2 analytically ! ! D77 D(19,15,20,11) 148.2214 calculate D2E/DX2 analytically ! ! D78 D(19,15,20,14) -148.2759 calculate D2E/DX2 analytically ! ! D79 D(23,15,20,11) -89.6706 calculate D2E/DX2 analytically ! ! D80 D(23,15,20,14) -26.1679 calculate D2E/DX2 analytically ! ! D81 D(16,15,23,18) -3.2819 calculate D2E/DX2 analytically ! ! D82 D(19,15,23,18) -119.5042 calculate D2E/DX2 analytically ! ! D83 D(20,15,23,18) 113.8292 calculate D2E/DX2 analytically ! ! D84 D(15,16,17,4) 112.0978 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,18) -2.045 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,21) -155.315 calculate D2E/DX2 analytically ! ! D87 D(4,17,18,1) -0.0225 calculate D2E/DX2 analytically ! ! D88 D(4,17,18,22) 103.5389 calculate D2E/DX2 analytically ! ! D89 D(4,17,18,23) -110.794 calculate D2E/DX2 analytically ! ! D90 D(16,17,18,1) 110.7415 calculate D2E/DX2 analytically ! ! D91 D(16,17,18,22) -145.6971 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,23) -0.03 calculate D2E/DX2 analytically ! ! D93 D(21,17,18,1) -103.5188 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,22) 0.0427 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) 145.7098 calculate D2E/DX2 analytically ! ! D96 D(1,18,23,15) -112.0639 calculate D2E/DX2 analytically ! ! D97 D(17,18,23,15) 2.0927 calculate D2E/DX2 analytically ! ! D98 D(22,18,23,15) 155.3031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795666 -0.356037 0.000000 2 6 0 -2.725629 0.294254 -0.803949 3 6 0 -2.726363 1.700625 -0.805307 4 6 0 -1.797308 2.353528 -0.002538 5 6 0 -1.405681 1.770758 1.331356 6 6 0 -1.405236 0.229793 1.332956 7 1 0 -1.635699 -1.429902 -0.091783 8 1 0 -3.320056 -0.251874 -1.529454 9 1 0 -3.321322 2.244688 -1.531947 10 1 0 -1.638207 3.427292 -0.096718 11 1 0 -0.414285 2.161252 1.637392 12 1 0 -2.124219 -0.141327 2.093047 13 1 0 -2.124234 2.143082 2.091249 14 1 0 -0.413915 -0.159476 1.640675 15 6 0 1.658753 0.999371 0.256889 16 8 0 0.994419 2.163821 -0.301806 17 6 0 -0.074268 1.698358 -1.099259 18 6 0 -0.074156 0.297505 -1.097970 19 1 0 2.700724 0.999451 -0.089974 20 1 0 1.515700 1.000089 1.345104 21 1 0 -0.334566 2.413852 -1.855895 22 1 0 -0.333859 -0.419202 -1.853724 23 8 0 0.995124 -0.166235 -0.300146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390699 0.000000 3 C 2.396785 1.406371 0.000000 4 C 2.709566 2.396799 1.390634 0.000000 5 C 2.539262 2.912362 2.512857 1.507404 0.000000 6 C 1.507450 2.512759 2.912198 2.539196 1.540966 7 H 1.089586 2.160519 3.390997 3.787931 3.510335 8 H 2.161908 1.085338 2.165436 3.382063 3.992506 9 H 3.382050 2.165416 1.085351 2.161841 3.477470 10 H 3.787840 3.390957 2.160455 1.089566 2.199448 11 H 3.305451 3.845534 3.394799 2.153855 1.108607 12 H 2.129529 2.990654 3.486521 3.274546 2.180032 13 H 3.275191 3.487407 2.991382 2.129580 1.110127 14 H 2.153993 3.395007 3.845806 3.305921 2.192050 15 C 3.719695 4.565673 4.566099 3.720941 3.337705 16 O 3.771650 4.193588 3.783158 2.814123 2.929539 17 C 2.896916 3.014702 2.668337 2.144973 2.772326 18 C 2.143887 2.667727 3.014731 2.897664 3.137683 19 H 4.697123 5.518366 5.518752 4.698240 4.413349 20 H 3.822764 4.806818 4.807299 3.824129 3.021355 21 H 3.640253 3.363995 2.707973 2.361818 3.423365 22 H 2.361601 2.707694 3.364063 3.640961 4.011167 23 O 2.813293 3.782839 4.194022 3.772990 3.489642 6 7 8 9 10 6 C 0.000000 7 H 2.199450 0.000000 8 H 3.477346 2.508327 0.000000 9 H 3.992351 4.291621 2.496564 0.000000 10 H 3.510306 4.857197 4.291575 2.508249 0.000000 11 H 2.192076 4.168726 4.929056 4.301457 2.471432 12 H 1.110138 2.583130 3.816381 4.501857 4.215012 13 H 2.180056 4.215508 4.502810 3.817184 2.583141 14 H 1.108575 2.471466 4.301617 4.929357 4.169213 15 C 3.337394 4.108083 5.435547 5.436166 4.109718 16 O 3.488733 4.458304 5.094840 4.488363 2.927309 17 C 3.137488 3.638555 3.810986 3.321002 2.537756 18 C 2.772320 2.536683 3.320221 3.811030 3.639276 19 H 4.413163 4.970545 6.315672 6.316244 4.971999 20 H 3.020823 4.230936 5.763249 5.763961 4.232883 21 H 4.010638 4.424870 4.015695 3.009032 2.412725 22 H 3.424029 2.412621 3.008408 4.015568 4.425371 23 O 2.930117 2.926004 4.487685 5.095252 4.459737 11 12 13 14 15 11 H 0.000000 12 H 2.904026 0.000000 13 H 1.769249 2.284410 0.000000 14 H 2.320731 1.769212 2.903444 0.000000 15 C 2.748316 4.357011 4.357057 2.748407 0.000000 16 O 2.396861 4.557953 3.931048 3.339813 1.452386 17 C 2.796273 4.216345 3.818309 3.327784 2.308914 18 C 3.327378 3.818105 4.216645 2.797220 2.308946 19 H 3.746579 5.417290 5.417181 3.746896 1.098188 20 H 2.271250 3.887321 3.887453 2.270544 1.097578 21 H 3.503314 5.032489 4.342369 4.342155 3.230779 22 H 4.342016 4.342765 5.033245 3.504953 3.230718 23 O 3.340311 3.931704 4.558740 2.398379 1.452352 16 17 18 19 20 16 O 0.000000 17 C 1.412331 0.000000 18 C 2.293221 1.400854 0.000000 19 H 2.076562 3.034421 3.034591 0.000000 20 H 2.082864 2.998415 2.998313 1.861110 0.000000 21 H 2.060074 1.073398 2.263004 3.785761 3.958359 22 H 3.293141 2.262889 1.073443 3.785774 3.958253 23 O 2.330057 2.293227 1.412422 2.076551 2.082825 21 22 23 21 H 0.000000 22 H 2.833054 0.000000 23 O 3.293217 2.060048 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 1.093215 1.354788 0.102251 2 6 0 2.023178 0.704496 -0.701698 3 6 0 2.023913 -0.701874 -0.703057 4 6 0 1.094858 -1.354777 0.099713 5 6 0 0.703231 -0.772007 1.433607 6 6 0 0.702785 0.768957 1.435207 7 1 0 0.933249 2.428652 0.010468 8 1 0 2.617606 1.250625 -1.427203 9 1 0 2.618872 -1.245938 -1.429696 10 1 0 0.935756 -2.428542 0.005533 11 1 0 -0.288165 -1.162501 1.739643 12 1 0 1.421769 1.140078 2.195298 13 1 0 1.421784 -1.144332 2.193500 14 1 0 -0.288535 1.158227 1.742926 15 6 0 -2.361203 -0.000620 0.359140 16 8 0 -1.696869 -1.165071 -0.199556 17 6 0 -0.628182 -0.699608 -0.997008 18 6 0 -0.628294 0.701246 -0.995719 19 1 0 -3.403174 -0.000701 0.012277 20 1 0 -2.218150 -0.001339 1.447355 21 1 0 -0.367884 -1.415101 -1.753644 22 1 0 -0.368591 1.417952 -1.751473 23 8 0 -1.697574 1.164985 -0.197895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000589 1.0978640 1.0232380 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.065877615149 2.560177614333 0.193226300393 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 2.065877615149 2.560177614333 0.193226300393 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 2.065877615149 2.560177614333 0.193226300393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.065877615149 2.560177614333 0.193226300393 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823253000821 1.331305077942 -1.326016586393 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 3.823253000821 1.331305077942 -1.326016586393 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 3.823253000821 1.331305077942 -1.326016586393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823253000821 1.331305077942 -1.326016586393 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.824641254560 -1.326350121808 -1.328584270674 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 3.824641254560 -1.326350121808 -1.328584270674 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 3.824641254560 -1.326350121808 -1.328584270674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.824641254560 -1.326350121808 -1.328584270674 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.068981536266 -2.560157759175 0.188429910906 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 2.068981536266 -2.560157759175 0.188429910906 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 2.068981536266 -2.560157759175 0.188429910906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.068981536266 -2.560157759175 0.188429910906 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328913474811 -1.458882061891 2.709124884815 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 C5 Shell 18 SP 3 bf 62 - 65 1.328913474811 -1.458882061891 2.709124884815 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 C5 Shell 19 SP 1 bf 66 - 69 1.328913474811 -1.458882061891 2.709124884815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328913474811 -1.458882061891 2.709124884815 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.328072107410 1.453119069271 2.712148900162 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 C6 Shell 22 SP 3 bf 77 - 80 1.328072107410 1.453119069271 2.712148900162 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 C6 Shell 23 SP 1 bf 81 - 84 1.328072107410 1.453119069271 2.712148900162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.328072107410 1.453119069271 2.712148900162 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.763584377435 4.589487290399 0.019782228143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.763584377435 4.589487290399 0.019782228143 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 1.763584377435 4.589487290399 0.019782228143 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 4.946558236727 2.363338245813 -2.697022703481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 4.946558236727 2.363338245813 -2.697022703481 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 4.946558236727 2.363338245813 -2.697022703481 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 4.948951242232 -2.354480812665 -2.701734603312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 4.948951242232 -2.354480812665 -2.701734603312 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 4.948951242232 -2.354480812665 -2.701734603312 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 1.768323352753 -4.589278898224 0.010455428122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 1.768323352753 -4.589278898224 0.010455428122 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 1.768323352753 -4.589278898224 0.010455428122 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -0.544552810746 -2.196809442812 3.287448072270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -0.544552810746 -2.196809442812 3.287448072270 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -0.544552810746 -2.196809442812 3.287448072270 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 2.686753769693 2.154434668507 4.148512688439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 2.686753769693 2.154434668507 4.148512688439 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 2.686753769693 2.154434668507 4.148512688439 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.686782500401 -2.162473624061 4.145114110475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.686782500401 -2.162473624061 4.145114110475 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.686782500401 -2.162473624061 4.145114110475 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.545252583313 2.188731737586 3.293652364417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.545252583313 2.188731737586 3.293652364417 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.545252583313 2.188731737586 3.293652364417 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -4.462027105176 -0.001172106509 0.678675684513 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 C15 Shell 50 SP 3 bf 132 - 135 -4.462027105176 -0.001172106509 0.678675684513 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 C15 Shell 51 SP 1 bf 136 - 139 -4.462027105176 -0.001172106509 0.678675684513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -4.462027105176 -0.001172106509 0.678675684513 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 -3.206617251786 -2.201664720402 -0.377105273040 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 O16 Shell 54 SP 3 bf 147 - 150 -3.206617251786 -2.201664720402 -0.377105273040 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 O16 Shell 55 SP 1 bf 151 - 154 -3.206617251786 -2.201664720402 -0.377105273040 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 -3.206617251786 -2.201664720402 -0.377105273040 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -1.187091652589 -1.322067065505 -1.884073009093 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 C17 Shell 58 SP 3 bf 162 - 165 -1.187091652589 -1.322067065505 -1.884073009093 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 C17 Shell 59 SP 1 bf 166 - 169 -1.187091652589 -1.322067065505 -1.884073009093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -1.187091652589 -1.322067065505 -1.884073009093 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 61 S 6 bf 176 - 176 -1.187304496656 1.325162345098 -1.881635753711 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 C18 Shell 62 SP 3 bf 177 - 180 -1.187304496656 1.325162345098 -1.881635753711 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 C18 Shell 63 SP 1 bf 181 - 184 -1.187304496656 1.325162345098 -1.881635753711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 64 D 1 bf 185 - 190 -1.187304496656 1.325162345098 -1.881635753711 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 65 S 3 bf 191 - 191 -6.431066706817 -0.001323911343 0.023200119108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 66 S 1 bf 192 - 192 -6.431066706817 -0.001323911343 0.023200119108 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 67 P 1 bf 193 - 195 -6.431066706817 -0.001323911343 0.023200119108 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 68 S 3 bf 196 - 196 -4.191696887473 -0.002529855408 2.735105236533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 69 S 1 bf 197 - 197 -4.191696887473 -0.002529855408 2.735105236533 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 70 P 1 bf 198 - 200 -4.191696887473 -0.002529855408 2.735105236533 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -0.695200246622 -2.674153697301 -3.313906659745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -0.695200246622 -2.674153697301 -3.313906659745 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -0.695200246622 -2.674153697301 -3.313906659745 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 74 S 3 bf 206 - 206 -0.696535743498 2.679541254051 -3.309805179249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 75 S 1 bf 207 - 207 -0.696535743498 2.679541254051 -3.309805179249 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 76 P 1 bf 208 - 210 -0.696535743498 2.679541254051 -3.309805179249 0.1100000000D+01 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.207950611758 2.201503107267 -0.373966910364 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 O23 Shell 78 SP 3 bf 212 - 215 -3.207950611758 2.201503107267 -0.373966910364 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 O23 Shell 79 SP 1 bf 216 - 219 -3.207950611758 2.201503107267 -0.373966910364 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.207950611758 2.201503107267 -0.373966910364 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4991467905 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= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.499631645 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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.