Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 220. 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 25-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1,11=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=4,11=1,14=-1,18=20,26=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; 1/5=1,11=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 -2.08109 -0.77119 -0.57423 C -0.99063 -1.35672 0.29091 C -0.99052 1.35669 0.2911 C -2.08097 0.77137 -0.57418 H -2.01861 -1.1569 -1.60859 H -3.05465 -1.13675 -0.18245 H -2.01832 1.1571 -1.60852 H -3.05452 1.13706 -0.18249 C 0.62246 -0.6996 -0.95594 C 0.62253 0.69974 -0.95585 H -0.83616 2.43009 0.18913 H -0.83633 -2.4301 0.18876 C -0.60024 0.70386 1.45258 H -0.13839 1.2492 2.27034 C -0.60028 -0.70408 1.45247 H -0.13849 -1.24958 2.27015 O 1.74922 1.16425 -0.24381 O 1.74914 -1.16427 -0.24395 H 0.29513 -1.41425 -1.68666 H 0.29519 1.41451 -1.68647 C 2.40394 -0.00007 0.32813 H 2.23759 -0.00013 1.41331 H 3.4495 -0.00008 -0.00435 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1113 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1421 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1421 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3993 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.4115 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.0732 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.4115 calculate D2E/DX2 analytically ! ! R18 R(10,20) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8095 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.0925 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6435 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.4175 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2085 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3408 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 95.2423 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.5104 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 120.005 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 98.1077 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 97.5306 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 120.1242 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 95.2407 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.5096 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.0064 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 98.1069 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 97.5333 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 120.1234 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8099 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.4159 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2088 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 111.0933 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6436 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3409 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 107.8646 calculate D2E/DX2 analytically ! ! A26 A(2,9,18) 101.9176 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 87.8431 calculate D2E/DX2 analytically ! ! A28 A(10,9,18) 109.2164 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 131.7546 calculate D2E/DX2 analytically ! ! A30 A(18,9,19) 111.5732 calculate D2E/DX2 analytically ! ! A31 A(3,10,9) 107.8598 calculate D2E/DX2 analytically ! ! A32 A(3,10,17) 101.9182 calculate D2E/DX2 analytically ! ! A33 A(3,10,20) 87.843 calculate D2E/DX2 analytically ! ! A34 A(9,10,17) 109.2184 calculate D2E/DX2 analytically ! ! A35 A(9,10,20) 131.7539 calculate D2E/DX2 analytically ! ! A36 A(17,10,20) 111.5745 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 120.8889 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 118.0435 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 120.1467 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 118.0442 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 120.8884 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 120.1469 calculate D2E/DX2 analytically ! ! A43 A(10,17,21) 107.1299 calculate D2E/DX2 analytically ! ! A44 A(9,18,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 106.4978 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 108.7136 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 108.0664 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 108.7135 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 108.0666 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.1104 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.6889 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 33.7166 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.4898 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -45.0887 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 158.3169 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.3392 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 69.7607 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -86.8338 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.9626 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6575 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.9745 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0059 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.3741 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6449 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.3865 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0066 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 63.986 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,18) 178.9123 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -69.4887 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,10) -179.2754 calculate D2E/DX2 analytically ! ! D23 D(12,2,9,18) -64.349 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,19) 47.2499 calculate D2E/DX2 analytically ! ! D25 D(15,2,9,10) -57.2574 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,18) 57.669 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,19) 169.2679 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -35.4286 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 155.5362 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,13) 65.1023 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,16) -103.9329 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 169.0586 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,16) 0.0234 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 68.1215 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -56.4775 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -171.3275 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 169.6981 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 45.0991 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -69.7509 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -33.7079 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) -158.3069 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 86.8431 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -63.9875 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,17) -178.9146 calculate D2E/DX2 analytically ! ! D45 D(4,3,10,20) 69.4852 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,9) 179.2752 calculate D2E/DX2 analytically ! ! D47 D(11,3,10,17) 64.3481 calculate D2E/DX2 analytically ! ! D48 D(11,3,10,20) -47.2522 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,9) 57.2575 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,17) -57.6696 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,20) -169.2699 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -155.54 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 35.4274 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 103.9291 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) -65.1034 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,14) -0.0277 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,15) -169.0602 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) 0.0003 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,17) 110.0051 calculate D2E/DX2 analytically ! ! D60 D(2,9,10,20) -103.5691 calculate D2E/DX2 analytically ! ! D61 D(18,9,10,3) -110.0053 calculate D2E/DX2 analytically ! ! D62 D(18,9,10,17) -0.0004 calculate D2E/DX2 analytically ! ! D63 D(18,9,10,20) 146.4253 calculate D2E/DX2 analytically ! ! D64 D(19,9,10,3) 103.575 calculate D2E/DX2 analytically ! ! D65 D(19,9,10,17) -146.4202 calculate D2E/DX2 analytically ! ! D66 D(19,9,10,20) 0.0056 calculate D2E/DX2 analytically ! ! D67 D(2,9,18,21) -108.4 calculate D2E/DX2 analytically ! ! D68 D(10,9,18,21) 5.5282 calculate D2E/DX2 analytically ! ! D69 D(19,9,18,21) 159.188 calculate D2E/DX2 analytically ! ! D70 D(3,10,17,21) 108.3963 calculate D2E/DX2 analytically ! ! D71 D(9,10,17,21) -5.5275 calculate D2E/DX2 analytically ! ! D72 D(20,10,17,21) -159.1912 calculate D2E/DX2 analytically ! ! D73 D(3,13,15,2) -0.0013 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,16) 169.1183 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) -169.1183 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0012 calculate D2E/DX2 analytically ! ! D77 D(10,17,21,18) 8.7441 calculate D2E/DX2 analytically ! ! D78 D(10,17,21,22) -108.2319 calculate D2E/DX2 analytically ! ! D79 D(10,17,21,23) 124.6454 calculate D2E/DX2 analytically ! ! D80 D(9,18,21,17) -8.7444 calculate D2E/DX2 analytically ! ! D81 D(9,18,21,22) 108.2317 calculate D2E/DX2 analytically ! ! D82 D(9,18,21,23) -124.6456 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 -2.081087 -0.771191 -0.574231 2 6 0 -0.990633 -1.356717 0.290906 3 6 0 -0.990518 1.356688 0.291102 4 6 0 -2.080970 0.771369 -0.574184 5 1 0 -2.018605 -1.156896 -1.608586 6 1 0 -3.054654 -1.136751 -0.182445 7 1 0 -2.018323 1.157096 -1.608517 8 1 0 -3.054525 1.137057 -0.182488 9 6 0 0.622457 -0.699600 -0.955935 10 6 0 0.622528 0.699740 -0.955849 11 1 0 -0.836158 2.430087 0.189132 12 1 0 -0.836325 -2.430103 0.188755 13 6 0 -0.600237 0.703864 1.452575 14 1 0 -0.138390 1.249199 2.270338 15 6 0 -0.600284 -0.704082 1.452466 16 1 0 -0.138492 -1.249578 2.270153 17 8 0 1.749221 1.164247 -0.243814 18 8 0 1.749141 -1.164270 -0.243945 19 1 0 0.295126 -1.414249 -1.686661 20 1 0 0.295193 1.414506 -1.686467 21 6 0 2.403939 -0.000068 0.328132 22 1 0 2.237592 -0.000125 1.413314 23 1 0 3.449501 -0.000084 -0.004352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510097 0.000000 3 C 2.542835 2.713405 0.000000 4 C 1.542560 2.542826 1.510101 0.000000 5 H 1.105696 2.169038 3.314194 2.189083 0.000000 6 H 1.111289 2.128997 3.271413 2.177715 1.762862 7 H 2.189059 3.314093 2.169049 1.105692 2.313992 8 H 2.177718 3.271492 2.129002 1.111289 2.892941 9 C 2.731295 2.142072 2.895705 3.101290 2.758674 10 C 3.101420 2.895808 2.142052 2.731245 3.293744 11 H 3.518629 3.791320 1.089225 2.209876 4.182872 12 H 2.209880 1.089221 3.791311 3.518613 2.499855 13 C 2.911468 2.397473 1.388351 2.510952 3.852908 14 H 3.993447 3.381607 2.157557 3.477534 4.936654 15 C 2.510932 1.388354 2.397462 2.911477 3.403926 16 H 3.477506 2.157555 3.381599 3.993457 4.311384 17 O 4.304225 3.761381 2.798096 3.864435 4.631071 18 O 3.864485 2.798118 3.761281 4.304127 4.007270 19 H 2.701372 2.359504 3.639027 3.414727 2.329308 20 H 3.414828 3.639097 2.359486 2.701287 3.460034 21 C 4.639434 3.655817 3.655748 4.639364 4.964678 22 H 4.816209 3.677170 3.677091 4.816153 5.346514 23 H 5.613089 4.652141 4.652085 5.613017 5.814806 6 7 8 9 10 6 H 0.000000 7 H 2.892991 0.000000 8 H 2.273808 1.762860 0.000000 9 C 3.782927 3.293464 4.182311 0.000000 10 C 4.182406 2.758486 3.782863 1.399340 0.000000 11 H 4.216886 2.499912 2.594452 3.637812 2.536306 12 H 2.594520 4.182739 4.216973 2.536336 3.637896 13 C 3.476394 3.403920 2.980707 3.043947 2.701051 14 H 4.495942 4.311397 3.812188 3.845197 3.359938 15 C 2.980615 3.852848 3.476516 2.701020 3.044005 16 H 3.812082 4.936590 4.496079 3.359935 3.845267 17 O 5.326873 4.007100 4.804214 2.291427 1.411452 18 O 4.804267 4.630829 5.326827 1.411476 2.291418 19 H 3.682485 3.459764 4.471226 1.073233 2.260581 20 H 4.471294 2.329097 3.682328 2.260580 1.073239 21 C 5.599016 4.964478 5.598983 2.304745 2.304726 22 H 5.643247 5.346348 5.643250 2.951486 2.951470 23 H 6.605131 5.814595 6.605087 3.063823 3.063801 11 12 13 14 15 11 H 0.000000 12 H 4.860190 0.000000 13 C 2.152160 3.387437 0.000000 14 H 2.492548 4.284549 1.086015 0.000000 15 C 3.387427 2.152169 1.407946 2.167387 0.000000 16 H 4.284544 2.492554 2.167390 2.498777 1.086016 17 O 2.911010 4.448766 2.934219 3.145036 3.447926 18 O 4.448677 2.911047 3.447852 3.963486 2.934175 19 H 4.424627 2.414400 3.891385 4.789544 3.340691 20 H 2.414380 4.424682 3.340717 3.983921 3.891426 21 C 4.052555 4.052630 3.284047 3.434570 3.284070 22 H 4.105179 4.105278 2.924109 2.817905 2.924146 23 H 4.930521 4.930577 4.361027 4.428079 4.361042 16 17 18 19 20 16 H 0.000000 17 O 3.963589 0.000000 18 O 3.145016 2.328517 0.000000 19 H 3.983907 3.293151 2.063511 0.000000 20 H 4.789600 2.063510 3.293163 2.828755 0.000000 21 C 3.434629 1.453068 1.453065 3.241356 3.241364 22 H 2.817992 2.083349 2.083345 3.922087 3.922083 23 H 4.428126 2.074599 2.074598 3.844491 3.844507 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097153 1.865074 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 -2.081087 -0.771191 -0.574231 2 6 0 -0.990633 -1.356717 0.290906 3 6 0 -0.990518 1.356688 0.291102 4 6 0 -2.080970 0.771369 -0.574184 5 1 0 -2.018605 -1.156896 -1.608586 6 1 0 -3.054654 -1.136751 -0.182445 7 1 0 -2.018323 1.157096 -1.608517 8 1 0 -3.054525 1.137057 -0.182488 9 6 0 0.622457 -0.699600 -0.955935 10 6 0 0.622528 0.699740 -0.955849 11 1 0 -0.836158 2.430087 0.189132 12 1 0 -0.836325 -2.430103 0.188755 13 6 0 -0.600237 0.703864 1.452575 14 1 0 -0.138390 1.249199 2.270338 15 6 0 -0.600284 -0.704082 1.452466 16 1 0 -0.138492 -1.249578 2.270153 17 8 0 1.749221 1.164247 -0.243814 18 8 0 1.749141 -1.164270 -0.243945 19 1 0 0.295126 -1.414249 -1.686661 20 1 0 0.295193 1.414506 -1.686467 21 6 0 2.403939 -0.000068 0.328132 22 1 0 2.237592 -0.000125 1.413314 23 1 0 3.449501 -0.000084 -0.004352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533307 1.0814557 0.9943081 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.932684744840 -1.457339306783 -1.085139234831 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 -3.932684744840 -1.457339306783 -1.085139234831 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 -3.932684744840 -1.457339306783 -1.085139234831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.932684744840 -1.457339306783 -1.085139234831 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.872025413814 -2.563823257117 0.549732762595 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 -1.872025413814 -2.563823257117 0.549732762595 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 -1.872025413814 -2.563823257117 0.549732762595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.872025413814 -2.563823257117 0.549732762595 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871807680628 2.563769080468 0.550103148917 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 -1.871807680628 2.563769080468 0.550103148917 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 -1.871807680628 2.563769080468 0.550103148917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871807680628 2.563769080468 0.550103148917 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.932463411138 1.457676636744 -1.085050417703 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 -3.932463411138 1.457676636744 -1.085050417703 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 -3.932463411138 1.457676636744 -1.085050417703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.932463411138 1.457676636744 -1.085050417703 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.814610935551 -2.186216134416 -3.039786909012 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 -3.814610935551 -2.186216134416 -3.039786909012 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.772459802722 -2.148147443133 -0.344770992133 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 -5.772459802722 -2.148147443133 -0.344770992133 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.814077679142 2.186595019229 -3.039656517909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.814077679142 2.186595019229 -3.039656517909 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.772215680553 2.148726955611 -0.344852250356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.772215680553 2.148726955611 -0.344852250356 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.176273014307 -1.322052336377 -1.806455258658 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 26 SP 3 bf 70 - 73 1.176273014307 -1.322052336377 -1.806455258658 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 27 SP 1 bf 74 - 77 1.176273014307 -1.322052336377 -1.806455258658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.176273014307 -1.322052336377 -1.806455258658 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.176407398719 1.322317030405 -1.806292742211 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 C10 Shell 30 SP 3 bf 85 - 88 1.176407398719 1.322317030405 -1.806292742211 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 C10 Shell 31 SP 1 bf 89 - 92 1.176407398719 1.322317030405 -1.806292742211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.176407398719 1.322317030405 -1.806292742211 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580109390712 4.592199198191 0.357407775147 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 -1.580109390712 4.592199198191 0.357407775147 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580425717743 -4.592228855573 0.356695348395 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 -1.580425717743 -4.592228855573 0.356695348395 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.134283575528 1.330110447848 2.744969029658 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 -1.134283575528 1.330110447848 2.744969029658 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 -1.134283575528 1.330110447848 2.744969029658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.134283575528 1.330110447848 2.744969029658 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.261519146892 2.360644177942 4.290317141265 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 -0.261519146892 2.360644177942 4.290317141265 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.134372607828 -1.330521902037 2.744763049510 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 44 SP 3 bf 121 - 124 -1.134372607828 -1.330521902037 2.744763049510 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 45 SP 1 bf 125 - 128 -1.134372607828 -1.330521902037 2.744763049510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.134372607828 -1.330521902037 2.744763049510 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.261712280837 -2.361360019196 4.289967541931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.261712280837 -2.361360019196 4.289967541931 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.305548675548 2.200107875024 -0.460741595182 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 O17 Shell 50 SP 3 bf 138 - 141 3.305548675548 2.200107875024 -0.460741595182 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 O17 Shell 51 SP 1 bf 142 - 145 3.305548675548 2.200107875024 -0.460741595182 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.305548675548 2.200107875024 -0.460741595182 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.305397141598 -2.200151550732 -0.460989149305 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 O18 Shell 54 SP 3 bf 153 - 156 3.305397141598 -2.200151550732 -0.460989149305 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 O18 Shell 55 SP 1 bf 157 - 160 3.305397141598 -2.200151550732 -0.460989149305 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.305397141598 -2.200151550732 -0.460989149305 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.557706960287 -2.672543177492 -3.187327276837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.557706960287 -2.672543177492 -3.187327276837 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.557834004246 2.673029069528 -3.186960669967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.557834004246 2.673029069528 -3.186960669967 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542786211880 -0.000128707445 0.620079707618 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 4.542786211880 -0.000128707445 0.620079707618 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 4.542786211880 -0.000128707445 0.620079707618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542786211880 -0.000128707445 0.620079707618 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.228435938844 -0.000236396412 2.670776491955 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 4.228435938844 -0.000236396412 2.670776491955 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.518612046830 -0.000159102853 -0.008223995949 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 6.518612046830 -0.000159102853 -0.008223995949 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 658.6050353975 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= 9.75D-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=164758057. 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) = -500.485111191 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 8.02D-03 2.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.25D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-07 5.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-10 1.64D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 384 with 72 vectors. 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 -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86488 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06451 1.08626 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19661 1.22465 1.23176 1.24549 1.29744 Alpha virt. eigenvalues -- 1.34490 1.37463 1.43125 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65741 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97109 1.98520 1.99429 Alpha virt. eigenvalues -- 2.01701 2.02783 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15212 2.17238 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29745 2.31930 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54840 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85339 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12535 3.13301 4.01600 4.11847 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00004 2 2S -0.00008 0.00011 -0.00005 -0.00012 -0.00011 3 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 4 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 5 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 6 3S 0.00065 -0.00076 0.00014 0.00028 -0.00031 7 3PX 0.00035 -0.00037 0.00023 0.00036 0.00039 8 3PY 0.00015 0.00003 0.00017 -0.00004 -0.00019 9 3PZ 0.00006 -0.00011 0.00008 -0.00035 -0.00053 10 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 11 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 13 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 14 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 16 2 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 17 2S 0.00006 -0.00009 0.00017 -0.00048 -0.00101 18 2PX -0.00002 0.00007 0.00002 -0.00004 0.00003 19 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 20 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 21 3S -0.00065 0.00069 -0.00123 0.00200 0.00438 22 3PX 0.00003 -0.00026 -0.00029 0.00110 0.00155 23 3PY -0.00029 0.00023 -0.00060 0.00031 0.00116 24 3PZ 0.00006 -0.00033 -0.00042 -0.00013 0.00011 25 4XX -0.00003 0.00003 0.00004 -0.00004 -0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 28 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 32 2S -0.00010 -0.00002 0.00017 -0.00048 0.00101 33 2PX 0.00006 0.00004 0.00002 -0.00004 -0.00003 34 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 36 3S 0.00094 0.00010 -0.00123 0.00202 -0.00437 37 3PX -0.00019 -0.00018 -0.00029 0.00111 -0.00154 38 3PY -0.00037 0.00001 0.00060 -0.00031 0.00116 39 3PZ -0.00026 -0.00021 -0.00042 -0.00013 -0.00011 40 4XX 0.00004 0.00001 0.00004 -0.00004 0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 43 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 45 4YZ 0.00002 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00004 47 2S 0.00014 0.00003 -0.00005 -0.00012 0.00011 48 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 51 3S -0.00099 -0.00015 0.00014 0.00028 0.00031 52 3PX -0.00051 -0.00005 0.00023 0.00037 -0.00039 53 3PY 0.00009 -0.00012 -0.00017 0.00004 -0.00019 54 3PZ -0.00012 -0.00004 0.00008 -0.00035 0.00053 55 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 57 4ZZ 0.00002 0.00001 -0.00001 -0.00003 0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 59 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 60 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 61 5 H 1S -0.00004 0.00005 -0.00002 -0.00005 -0.00005 62 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 63 6 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 64 2S 0.00008 -0.00007 0.00008 0.00039 0.00043 65 7 H 1S 0.00007 0.00001 -0.00002 -0.00005 0.00005 66 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 67 8 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 68 2S -0.00010 0.00000 0.00008 0.00039 -0.00042 69 9 C 1S -0.00001 0.00000 -0.00015 0.70062 0.70390 70 2S -0.00004 0.00025 -0.00042 0.03462 0.03589 71 2PX -0.00015 0.00023 0.00001 0.00032 0.00027 72 2PY 0.00004 -0.00015 -0.00014 -0.00022 0.00013 73 2PZ -0.00010 0.00014 0.00000 0.00053 0.00063 74 3S 0.00100 -0.00184 0.00097 -0.00802 -0.02103 75 3PX 0.00088 -0.00083 0.00072 0.00015 -0.00040 76 3PY -0.00028 0.00068 0.00052 0.00079 -0.00507 77 3PZ 0.00065 -0.00051 0.00075 -0.00103 -0.00367 78 4XX -0.00009 0.00011 0.00007 -0.00632 -0.00607 79 4YY -0.00013 0.00004 -0.00004 -0.00636 -0.00574 80 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00602 81 4XY 0.00002 -0.00009 0.00004 -0.00007 0.00005 82 4XZ -0.00005 0.00006 0.00015 0.00017 0.00015 83 4YZ 0.00000 -0.00007 -0.00001 0.00011 0.00003 84 10 C 1S 0.00001 0.00000 -0.00015 0.70354 -0.70098 85 2S 0.00019 0.00017 -0.00042 0.03477 -0.03574 86 2PX 0.00027 0.00007 0.00001 0.00032 -0.00027 87 2PY 0.00013 0.00008 0.00014 0.00022 0.00013 88 2PZ 0.00017 0.00005 0.00000 0.00053 -0.00063 89 3S -0.00196 -0.00074 0.00097 -0.00810 0.02100 90 3PX -0.00121 -0.00005 0.00072 0.00015 0.00040 91 3PY -0.00066 -0.00033 -0.00052 -0.00077 -0.00507 92 3PZ -0.00082 0.00004 0.00075 -0.00104 0.00366 93 4XX 0.00014 0.00002 0.00007 -0.00635 0.00604 94 4YY 0.00013 -0.00005 -0.00004 -0.00638 0.00571 95 4ZZ 0.00006 -0.00001 -0.00006 -0.00634 0.00599 96 4XY 0.00008 0.00006 -0.00004 0.00007 0.00005 97 4XZ 0.00007 0.00002 0.00015 0.00017 -0.00015 98 4YZ 0.00005 0.00005 0.00001 -0.00011 0.00003 99 11 H 1S 0.00001 0.00001 0.00001 -0.00010 0.00014 100 2S 0.00004 -0.00001 -0.00016 -0.00016 0.00019 101 12 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 102 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 103 13 C 1S 0.00003 0.00000 -0.00006 -0.00014 0.00016 104 2S 0.00008 -0.00003 -0.00013 -0.00024 0.00048 105 2PX 0.00006 0.00001 -0.00009 -0.00004 0.00000 106 2PY 0.00002 0.00002 0.00002 0.00005 0.00004 107 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 108 3S -0.00085 0.00036 0.00131 -0.00004 -0.00142 109 3PX -0.00006 0.00002 0.00006 0.00006 -0.00032 110 3PY 0.00027 -0.00009 0.00025 -0.00031 0.00161 111 3PZ 0.00029 -0.00009 -0.00036 -0.00015 -0.00004 112 4XX 0.00008 0.00000 -0.00011 -0.00013 0.00018 113 4YY 0.00006 0.00001 -0.00006 -0.00013 0.00015 114 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 115 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 116 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 117 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 118 14 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 119 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 120 15 C 1S -0.00002 0.00001 -0.00006 -0.00014 -0.00016 121 2S -0.00008 0.00003 -0.00013 -0.00024 -0.00048 122 2PX -0.00004 0.00005 -0.00009 -0.00004 0.00000 123 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 124 2PZ 0.00002 -0.00003 -0.00001 0.00016 0.00016 125 3S 0.00088 -0.00028 0.00131 -0.00005 0.00142 126 3PX 0.00006 -0.00003 0.00006 0.00006 0.00032 127 3PY 0.00026 -0.00011 -0.00025 0.00030 0.00161 128 3PZ -0.00028 0.00012 -0.00036 -0.00015 0.00004 129 4XX -0.00006 0.00005 -0.00011 -0.00013 -0.00018 130 4YY -0.00004 0.00004 -0.00006 -0.00013 -0.00015 131 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 132 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 133 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 134 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 135 16 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 136 2S 0.00003 -0.00002 -0.00023 -0.00002 0.00006 137 17 O 1S 0.90242 0.41369 -0.00008 -0.00004 0.00015 138 2S 0.02336 0.01077 -0.00008 0.00002 0.00046 139 2PX -0.00022 -0.00010 -0.00008 0.00008 -0.00005 140 2PY -0.00079 -0.00034 0.00000 -0.00003 -0.00004 141 2PZ -0.00009 -0.00002 -0.00006 0.00007 -0.00001 142 3S 0.01190 0.00529 0.00171 0.00047 -0.00429 143 3PX -0.00039 -0.00007 0.00059 -0.00046 0.00080 144 3PY -0.00031 -0.00025 0.00011 0.00059 0.00050 145 3PZ -0.00014 -0.00005 0.00043 -0.00024 0.00001 146 4XX -0.00745 -0.00340 -0.00019 -0.00020 0.00042 147 4YY -0.00750 -0.00348 -0.00051 -0.00005 0.00042 148 4ZZ -0.00745 -0.00339 -0.00007 -0.00009 0.00036 149 4XY 0.00001 0.00000 0.00017 -0.00008 0.00015 150 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 151 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 152 18 O 1S -0.41368 0.90242 -0.00008 -0.00004 -0.00015 153 2S -0.01067 0.02341 -0.00008 0.00002 -0.00046 154 2PX 0.00010 -0.00022 -0.00008 0.00008 0.00005 155 2PY -0.00037 0.00077 0.00000 0.00003 -0.00004 156 2PZ 0.00005 -0.00008 -0.00006 0.00007 0.00001 157 3S -0.00556 0.01177 0.00171 0.00046 0.00429 158 3PX 0.00025 -0.00030 0.00059 -0.00045 -0.00080 159 3PY -0.00007 0.00039 -0.00011 -0.00060 0.00050 160 3PZ 0.00007 -0.00013 0.00043 -0.00024 -0.00001 161 4XX 0.00343 -0.00744 -0.00019 -0.00019 -0.00042 162 4YY 0.00341 -0.00753 -0.00051 -0.00004 -0.00042 163 4ZZ 0.00343 -0.00743 -0.00007 -0.00008 -0.00036 164 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 165 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 166 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 167 19 H 1S 0.00001 0.00012 0.00006 -0.00022 -0.00011 168 2S 0.00007 0.00013 0.00034 0.00161 0.00052 169 20 H 1S 0.00007 0.00010 0.00006 -0.00022 0.00011 170 2S 0.00003 0.00015 0.00034 0.00161 -0.00052 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00010 0.00026 0.04856 -0.00063 0.00000 173 2PX -0.00006 -0.00017 -0.00075 -0.00005 0.00000 174 2PY 0.00038 -0.00014 0.00000 0.00000 0.00012 175 2PZ -0.00006 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00095 -0.00256 -0.01419 0.00283 0.00001 177 3PX 0.00020 0.00054 0.00099 -0.00136 0.00000 178 3PY -0.00101 0.00038 0.00000 0.00000 0.00018 179 3PZ 0.00021 0.00055 0.00022 -0.00067 0.00000 180 4XX 0.00005 0.00013 -0.00869 0.00008 0.00000 181 4YY 0.00015 0.00040 -0.00878 -0.00001 0.00000 182 4ZZ 0.00004 0.00011 -0.00871 -0.00005 0.00000 183 4XY -0.00016 0.00006 0.00000 0.00000 0.00000 184 4XZ 0.00004 0.00010 -0.00003 0.00022 0.00000 185 4YZ -0.00016 0.00006 0.00000 0.00000 0.00002 186 22 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4YZ 0.01181 118 14 H 1S 0.53330 119 2S 0.34519 120 15 C 1S 1.99202 121 2S 0.70498 122 2PX 0.62053 123 2PY 0.74794 124 2PZ 0.71275 125 3S 0.50200 126 3PX 0.40155 127 3PY 0.19984 128 3PZ 0.21555 129 4XX -0.01877 130 4YY 0.00145 131 4ZZ 0.00194 132 4XY 0.00682 133 4XZ 0.00540 134 4YZ 0.01181 135 16 H 1S 0.53330 136 2S 0.34519 137 17 O 1S 1.99239 138 2S 0.89948 139 2PX 0.91391 140 2PY 0.95082 141 2PZ 1.03256 142 3S 1.02314 143 3PX 0.50563 144 3PY 0.56736 145 3PZ 0.59991 146 4XX 0.00218 147 4YY -0.00149 148 4ZZ -0.00786 149 4XY 0.00778 150 4XZ 0.00380 151 4YZ 0.00596 152 18 O 1S 1.99239 153 2S 0.89948 154 2PX 0.91390 155 2PY 0.95083 156 2PZ 1.03255 157 3S 1.02314 158 3PX 0.50563 159 3PY 0.56737 160 3PZ 0.59991 161 4XX 0.00218 162 4YY -0.00149 163 4ZZ -0.00786 164 4XY 0.00778 165 4XZ 0.00380 166 4YZ 0.00596 167 19 H 1S 0.53159 168 2S 0.30282 169 20 H 1S 0.53159 170 2S 0.30282 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70980 174 2PY 0.51692 175 2PZ 0.73152 176 3S 0.46943 177 3PX 0.23153 178 3PY 0.10868 179 3PZ 0.24869 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53879 187 2S 0.31009 188 23 H 1S 0.53920 189 2S 0.31089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086058 0.365906 -0.038506 0.334344 0.359015 0.363288 2 C 0.365906 5.034184 -0.023548 -0.038504 -0.039161 -0.033028 3 C -0.038506 -0.023548 5.034185 0.365904 0.002020 0.002072 4 C 0.334344 -0.038504 0.365904 5.086073 -0.030677 -0.035440 5 H 0.359015 -0.039161 0.002020 -0.030677 0.627275 -0.042683 6 H 0.363288 -0.033028 0.002072 -0.035440 -0.042683 0.608939 7 H -0.030678 0.002019 -0.039165 0.359015 -0.012257 0.004905 8 H -0.035437 0.002073 -0.033025 0.363284 0.004904 -0.011027 9 C -0.025144 0.159081 -0.012644 -0.012984 -0.006428 0.002910 10 C -0.012981 -0.012645 0.159080 -0.025145 0.000641 0.000493 11 H 0.005493 0.000278 0.361981 -0.051169 -0.000179 -0.000119 12 H -0.051168 0.361982 0.000278 0.005493 -0.001366 -0.000897 13 C -0.029301 -0.040478 0.528016 -0.024935 0.000771 0.002366 14 H -0.000131 0.005937 -0.050517 0.005176 0.000015 0.000005 15 C -0.024937 0.528010 -0.040474 -0.029305 0.004050 -0.006291 16 H 0.005176 -0.050518 0.005937 -0.000131 -0.000175 -0.000024 17 O 0.000257 -0.000166 -0.032978 0.000865 -0.000005 -0.000001 18 O 0.000865 -0.032975 -0.000166 0.000257 0.000187 -0.000042 19 H -0.002549 -0.034836 0.002269 0.000142 0.008628 -0.000344 20 H 0.000142 0.002269 -0.034836 -0.002551 -0.000586 0.000025 21 C -0.000034 0.000364 0.000364 -0.000034 -0.000011 0.000001 22 H -0.000039 0.001403 0.001403 -0.000039 -0.000003 0.000002 23 H 0.000005 -0.000134 -0.000134 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.030678 -0.035437 -0.025144 -0.012981 0.005493 -0.051168 2 C 0.002019 0.002073 0.159081 -0.012645 0.000278 0.361982 3 C -0.039165 -0.033025 -0.012644 0.159080 0.361981 0.000278 4 C 0.359015 0.363284 -0.012984 -0.025145 -0.051169 0.005493 5 H -0.012257 0.004904 -0.006428 0.000641 -0.000179 -0.001366 6 H 0.004905 -0.011027 0.002910 0.000493 -0.000119 -0.000897 7 H 0.627281 -0.042684 0.000641 -0.006431 -0.001365 -0.000179 8 H -0.042684 0.608940 0.000493 0.002910 -0.000898 -0.000119 9 C 0.000641 0.000493 4.932023 0.471507 0.001638 -0.014488 10 C -0.006431 0.002910 0.471507 4.932008 -0.014489 0.001638 11 H -0.001365 -0.000898 0.001638 -0.014489 0.607343 -0.000004 12 H -0.000179 -0.000119 -0.014488 0.001638 -0.000004 0.607341 13 C 0.004049 -0.006289 -0.036079 -0.021703 -0.036893 0.006847 14 H -0.000175 -0.000024 0.000524 0.000657 -0.007364 -0.000140 15 C 0.000771 0.002365 -0.021700 -0.036074 0.006847 -0.036893 16 H 0.000015 0.000005 0.000657 0.000524 -0.000140 -0.007364 17 O 0.000187 -0.000042 -0.036305 0.226593 0.001669 -0.000020 18 O -0.000005 -0.000001 0.226589 -0.036304 -0.000020 0.001669 19 H -0.000586 0.000025 0.367984 -0.040674 -0.000062 -0.000545 20 H 0.008632 -0.000344 -0.040675 0.367985 -0.000545 -0.000062 21 C -0.000011 0.000001 -0.053337 -0.053336 -0.000118 -0.000118 22 H -0.000003 0.000002 0.003750 0.003750 -0.000006 -0.000006 23 H 0.000000 0.000000 0.004158 0.004158 0.000001 0.000001 13 14 15 16 17 18 1 C -0.029301 -0.000131 -0.024937 0.005176 0.000257 0.000865 2 C -0.040478 0.005937 0.528010 -0.050518 -0.000166 -0.032975 3 C 0.528016 -0.050517 -0.040474 0.005937 -0.032978 -0.000166 4 C -0.024935 0.005176 -0.029305 -0.000131 0.000865 0.000257 5 H 0.000771 0.000015 0.004050 -0.000175 -0.000005 0.000187 6 H 0.002366 0.000005 -0.006291 -0.000024 -0.000001 -0.000042 7 H 0.004049 -0.000175 0.000771 0.000015 0.000187 -0.000005 8 H -0.006289 -0.000024 0.002365 0.000005 -0.000042 -0.000001 9 C -0.036079 0.000524 -0.021700 0.000657 -0.036305 0.226589 10 C -0.021703 0.000657 -0.036074 0.000524 0.226593 -0.036304 11 H -0.036893 -0.007364 0.006847 -0.000140 0.001669 -0.000020 12 H 0.006847 -0.000140 -0.036893 -0.007364 -0.000020 0.001669 13 C 4.882605 0.368951 0.551355 -0.050671 0.003095 0.002955 14 H 0.368951 0.612709 -0.050671 -0.007235 0.000094 -0.000046 15 C 0.551355 -0.050671 4.882609 0.368950 0.002955 0.003095 16 H -0.050671 -0.007235 0.368950 0.612711 -0.000046 0.000094 17 O 0.003095 0.000094 0.002955 -0.000046 8.234611 -0.040872 18 O 0.002955 -0.000046 0.003095 0.000094 -0.040872 8.234615 19 H 0.001386 0.000013 0.000169 -0.000176 0.002058 -0.034808 20 H 0.000169 -0.000176 0.001386 0.000013 -0.034808 0.002058 21 C -0.000109 -0.000235 -0.000109 -0.000235 0.250635 0.250640 22 H -0.000764 0.001128 -0.000764 0.001128 -0.044658 -0.044659 23 H 0.000462 -0.000005 0.000462 -0.000005 -0.037545 -0.037545 19 20 21 22 23 1 C -0.002549 0.000142 -0.000034 -0.000039 0.000005 2 C -0.034836 0.002269 0.000364 0.001403 -0.000134 3 C 0.002269 -0.034836 0.000364 0.001403 -0.000134 4 C 0.000142 -0.002551 -0.000034 -0.000039 0.000005 5 H 0.008628 -0.000586 -0.000011 -0.000003 0.000000 6 H -0.000344 0.000025 0.000001 0.000002 0.000000 7 H -0.000586 0.008632 -0.000011 -0.000003 0.000000 8 H 0.000025 -0.000344 0.000001 0.000002 0.000000 9 C 0.367984 -0.040675 -0.053337 0.003750 0.004158 10 C -0.040674 0.367985 -0.053336 0.003750 0.004158 11 H -0.000062 -0.000545 -0.000118 -0.000006 0.000001 12 H -0.000545 -0.000062 -0.000118 -0.000006 0.000001 13 C 0.001386 0.000169 -0.000109 -0.000764 0.000462 14 H 0.000013 -0.000176 -0.000235 0.001128 -0.000005 15 C 0.000169 0.001386 -0.000109 -0.000764 0.000462 16 H -0.000176 0.000013 -0.000235 0.001128 -0.000005 17 O 0.002058 -0.034808 0.250635 -0.044658 -0.037545 18 O -0.034808 0.002058 0.250640 -0.044659 -0.037545 19 H 0.562662 -0.001619 0.005552 -0.000345 0.000066 20 H -0.001619 0.562660 0.005552 -0.000345 0.000066 21 C 0.005552 0.005552 4.669255 0.361531 0.355660 22 H -0.000345 -0.000345 0.361531 0.626092 -0.059682 23 H 0.000066 0.000066 0.355660 -0.059682 0.620097 Mulliken charges: 1 1 C -0.269644 2 C -0.157513 3 C -0.157516 4 C -0.269646 5 H 0.126024 6 H 0.144889 7 H 0.126023 8 H 0.144887 9 C 0.087831 10 C 0.087838 11 H 0.128118 12 H 0.128119 13 C -0.105806 14 H 0.121509 15 C -0.105805 16 H 0.121508 17 O -0.495574 18 O -0.495580 19 H 0.165588 20 H 0.165589 21 C 0.208130 22 H 0.151124 23 H 0.149909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001269 2 C -0.029395 3 C -0.029398 4 C 0.001264 9 C 0.253419 10 C 0.253427 13 C 0.015703 15 C 0.015703 17 O -0.495574 18 O -0.495580 21 C 0.509162 APT charges: 1 1 C -0.945910 2 C -0.482139 3 C -0.482170 4 C -0.945881 5 H 0.407770 6 H 0.558150 7 H 0.407732 8 H 0.558159 9 C -0.353765 10 C -0.353718 11 H 0.466527 12 H 0.466530 13 C -0.497399 14 H 0.489221 15 C -0.497423 16 H 0.489228 17 O -0.333000 18 O -0.333017 19 H 0.483227 20 H 0.483222 21 C -0.524155 22 H 0.304455 23 H 0.634354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020009 2 C -0.015608 3 C -0.015642 4 C 0.020010 9 C 0.129462 10 C 0.129504 13 C -0.008178 15 C -0.008195 17 O -0.333000 18 O -0.333017 21 C 0.414655 Electronic spatial extent (au): = 1410.8826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4380 Y= 0.0001 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6253 YY= -66.2819 ZZ= -62.7801 XY= -0.0002 XZ= 3.8734 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0629 YY= -1.7195 ZZ= 1.7823 XY= -0.0002 XZ= 3.8734 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3716 YYY= 0.0006 ZZZ= -3.1496 XYY= -4.3878 XXY= -0.0010 XXZ= 2.3019 XZZ= 9.8004 YZZ= -0.0005 YYZ= -2.9595 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6820 YYYY= -455.1788 ZZZZ= -374.2102 XXXY= -0.0047 XXXZ= 9.5862 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 10.5895 ZZZY= 0.0014 XXYY= -266.3751 XXZZ= -239.5849 YYZZ= -133.3015 XXYZ= -0.0004 YYXZ= 2.6228 ZZXY= 0.0007 N-N= 6.586050353975D+02 E-N=-2.482279160910D+03 KE= 4.957891099526D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163905 29.027123 2 O -19.163900 29.027156 3 O -10.286456 15.889739 4 O -10.242681 15.882572 5 O -10.242145 15.893709 6 O -10.187132 15.881939 7 O -10.187126 15.889059 8 O -10.186834 15.885226 9 O -10.186669 15.891346 10 O -10.168970 15.876889 11 O -10.168462 15.886274 12 O -1.082296 2.281186 13 O -0.993384 2.765544 14 O -0.837183 1.387767 15 O -0.757765 1.701615 16 O -0.738129 1.479146 17 O -0.733937 1.508609 18 O -0.638594 1.878900 19 O -0.608258 1.657942 20 O -0.605050 1.474709 21 O -0.588937 1.404258 22 O -0.528067 1.220378 23 O -0.500990 1.094757 24 O -0.491873 1.131462 25 O -0.473670 1.379815 26 O -0.455838 1.073727 27 O -0.443114 1.579190 28 O -0.425375 1.499303 29 O -0.410447 1.463101 30 O -0.399142 1.225077 31 O -0.392706 1.412500 32 O -0.383717 1.619422 33 O -0.360425 1.477860 34 O -0.355800 1.406745 35 O -0.342288 2.176211 36 O -0.331820 1.831766 37 O -0.323118 1.599437 38 O -0.319423 1.390251 39 O -0.273357 1.543130 40 O -0.198833 1.477034 41 O -0.186869 1.722681 42 V 0.005910 1.530597 43 V 0.019105 1.559268 44 V 0.078060 0.905450 45 V 0.101098 1.301807 46 V 0.106975 1.765915 47 V 0.113309 0.959997 48 V 0.129693 1.412770 49 V 0.136534 1.020829 50 V 0.141425 1.650635 51 V 0.145590 1.326947 52 V 0.165781 1.506857 53 V 0.171157 1.265988 54 V 0.177466 2.081836 55 V 0.186046 1.325602 56 V 0.193995 1.257345 57 V 0.201051 1.189939 58 V 0.204919 1.857518 59 V 0.242647 1.294894 60 V 0.243555 1.344163 61 V 0.246195 1.479905 62 V 0.309018 1.659778 63 V 0.313266 1.479150 64 V 0.327755 1.970069 65 V 0.360824 2.360488 66 V 0.434738 1.985544 67 V 0.467521 1.773546 68 V 0.477477 1.914312 69 V 0.497651 1.772975 70 V 0.506207 2.037329 71 V 0.524941 2.185312 72 V 0.535789 2.539161 73 V 0.537507 1.838510 74 V 0.567296 1.920612 75 V 0.568551 2.043407 76 V 0.577419 1.970495 77 V 0.583395 2.334104 78 V 0.604431 2.045935 79 V 0.641476 2.022152 80 V 0.652259 2.614578 81 V 0.659468 2.489444 82 V 0.688223 2.482729 83 V 0.702196 2.264439 84 V 0.726608 2.406903 85 V 0.744898 2.523339 86 V 0.774373 2.631165 87 V 0.775893 2.353885 88 V 0.801066 2.693022 89 V 0.816255 2.476600 90 V 0.837224 2.554407 91 V 0.837932 2.585389 92 V 0.848575 2.554699 93 V 0.848777 2.770654 94 V 0.863254 2.746162 95 V 0.864885 2.527271 96 V 0.880513 2.371589 97 V 0.884233 2.798251 98 V 0.892385 2.699363 99 V 0.893265 2.452090 100 V 0.907813 2.747466 101 V 0.938231 2.572260 102 V 0.944826 2.524379 103 V 0.954400 2.755069 104 V 0.962558 2.530223 105 V 0.982509 2.441507 106 V 1.029859 2.690048 107 V 1.064506 2.450766 108 V 1.086262 2.994028 109 V 1.122033 2.877253 110 V 1.144930 2.503239 111 V 1.147208 2.553981 112 V 1.196612 2.585886 113 V 1.224654 2.451385 114 V 1.231764 2.876897 115 V 1.245493 2.478368 116 V 1.297441 2.511463 117 V 1.344901 2.607566 118 V 1.374633 3.124234 119 V 1.431249 2.578114 120 V 1.440114 2.656718 121 V 1.463593 2.576134 122 V 1.476310 2.705458 123 V 1.480433 2.654419 124 V 1.543891 2.793776 125 V 1.580769 2.915910 126 V 1.633079 2.802570 127 V 1.652821 2.866665 128 V 1.657405 2.802499 129 V 1.710518 2.860733 130 V 1.726718 2.975180 131 V 1.756296 2.871154 132 V 1.763783 3.101089 133 V 1.787089 3.000104 134 V 1.854158 3.079453 135 V 1.867187 3.244080 136 V 1.890514 3.359393 137 V 1.904234 3.244838 138 V 1.937031 3.850700 139 V 1.971092 3.351409 140 V 1.985199 3.390066 141 V 1.994292 3.626947 142 V 2.017007 3.348421 143 V 2.027829 3.710573 144 V 2.029059 3.573576 145 V 2.070529 3.515252 146 V 2.094928 3.415738 147 V 2.120241 3.509916 148 V 2.152118 3.660073 149 V 2.172377 3.668672 150 V 2.198755 3.524794 151 V 2.241597 3.550229 152 V 2.248866 3.642952 153 V 2.288160 3.666983 154 V 2.297449 3.636194 155 V 2.319302 3.622364 156 V 2.328104 3.671553 157 V 2.367139 3.732971 158 V 2.407000 3.698379 159 V 2.410558 3.830587 160 V 2.447947 3.862733 161 V 2.458522 3.838713 162 V 2.462208 3.861122 163 V 2.515029 3.921340 164 V 2.548401 4.010317 165 V 2.594711 4.321080 166 V 2.632900 4.380349 167 V 2.658545 4.255587 168 V 2.685528 4.264779 169 V 2.695446 4.394481 170 V 2.700882 4.328829 171 V 2.735166 4.248742 172 V 2.755516 4.280766 173 V 2.839758 4.447476 174 V 2.853388 4.627023 175 V 2.869579 4.634575 176 V 2.939314 4.756073 177 V 3.125346 4.954430 178 V 3.133007 4.821334 179 V 4.016003 10.859671 180 V 4.118473 10.602686 181 V 4.151376 10.153224 182 V 4.247217 10.260320 183 V 4.287172 10.375057 184 V 4.389992 10.568929 185 V 4.421304 10.507708 186 V 4.464734 10.424705 187 V 4.521901 10.546727 188 V 4.645698 10.712774 189 V 4.892643 11.636361 Total kinetic energy from orbitals= 4.957891099526D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.800 0.004 173.595 -16.424 -0.001 165.689 Calling FoFJK, ICntrl= 100147 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 -0.014048326 -0.008924513 -0.000104495 2 6 0.011009772 0.001666427 -0.018247247 3 6 0.011007162 -0.001654650 -0.018251503 4 6 -0.014049465 0.008923460 -0.000103308 5 1 0.000763940 -0.000221195 0.004954924 6 1 0.005670972 0.002516818 -0.003751918 7 1 0.000764078 0.000225393 0.004953971 8 1 0.005670714 -0.002518566 -0.003751931 9 6 0.004310004 -0.014637631 0.020484683 10 6 0.004294596 0.014630661 0.020484809 11 1 -0.001647080 0.000152952 0.003609523 12 1 -0.001646840 -0.000155220 0.003610423 13 6 -0.004975579 -0.015242365 0.013686899 14 1 0.001477718 0.000388188 -0.000141924 15 6 -0.004975056 0.015235417 0.013691421 16 1 0.001479657 -0.000387447 -0.000142264 17 8 0.003993691 -0.018079047 -0.000476333 18 8 0.003987455 0.018080689 -0.000477288 19 1 0.000362882 0.003914887 -0.011771099 20 1 0.000365063 -0.003914968 -0.011768188 21 6 -0.022878569 0.000000547 -0.021292561 22 1 0.008497918 0.000000502 -0.002827196 23 1 0.000565293 -0.000000339 0.007630605 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878569 RMS 0.009296004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480377 RMS 0.003591085 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32177 0.32740 0.33970 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37417 0.38794 0.39131 Eigenvalues --- 0.41544 0.41729 0.43883 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.55186 0.55185 -0.18634 0.18634 0.14235 D72 R14 D28 D53 D29 1 -0.14235 -0.13194 0.12185 -0.12184 0.12041 RFO step: Lambda0=4.213984824D-03 Lambda=-1.19734094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03931207 RMS(Int)= 0.00049659 Iteration 2 RMS(Cart)= 0.00048868 RMS(Int)= 0.00016084 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R2 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R3 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R4 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R5 4.04793 0.00084 0.00000 0.18359 0.18371 4.23164 R6 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R7 2.62361 0.01190 0.00000 -0.00453 -0.00467 2.61894 R8 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R9 4.04789 0.00085 0.00000 0.18360 0.18373 4.23162 R10 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R11 2.62360 0.01190 0.00000 -0.00453 -0.00466 2.61894 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.64437 0.00247 0.00000 -0.02291 -0.02275 2.62161 R15 2.66730 -0.00894 0.00000 -0.03080 -0.03088 2.63642 R16 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R17 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63640 R18 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R19 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R20 2.66063 -0.01156 0.00000 0.00281 0.00251 2.66315 R21 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R22 2.74590 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R23 2.74590 -0.01548 0.00000 -0.04369 -0.04349 2.70241 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A2 1.93893 -0.00148 0.00000 -0.00833 -0.00826 1.93067 A3 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A4 1.92715 0.00171 0.00000 0.00917 0.00916 1.93631 A5 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A6 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A7 1.66229 0.00102 0.00000 -0.01264 -0.01280 1.64949 A8 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02030 A9 2.09448 0.00006 0.00000 0.00586 0.00600 2.10049 A10 1.71230 0.00001 0.00000 0.00307 0.00326 1.71556 A11 1.70223 0.00253 0.00000 0.00322 0.00323 1.70546 A12 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A13 1.66226 0.00102 0.00000 -0.01264 -0.01280 1.64946 A14 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02030 A15 2.09451 0.00006 0.00000 0.00585 0.00600 2.10051 A16 1.71229 0.00001 0.00000 0.00308 0.00327 1.71556 A17 1.70228 0.00252 0.00000 0.00320 0.00321 1.70549 A18 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A19 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A20 1.92712 0.00171 0.00000 0.00919 0.00918 1.93630 A21 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90289 A22 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A23 1.87874 0.00169 0.00000 0.00320 0.00326 1.88199 A24 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A25 1.88259 -0.00062 0.00000 -0.00887 -0.00865 1.87394 A26 1.77880 0.00558 0.00000 0.01675 0.01666 1.79546 A27 1.53315 0.00226 0.00000 0.00133 0.00049 1.53365 A28 1.90619 -0.00306 0.00000 -0.00135 -0.00144 1.90475 A29 2.29955 -0.00319 0.00000 -0.03814 -0.03822 2.26133 A30 1.94732 0.00302 0.00000 0.03836 0.03848 1.98580 A31 1.88251 -0.00061 0.00000 -0.00884 -0.00862 1.87389 A32 1.77881 0.00559 0.00000 0.01675 0.01667 1.79548 A33 1.53315 0.00226 0.00000 0.00132 0.00048 1.53363 A34 1.90622 -0.00306 0.00000 -0.00137 -0.00145 1.90477 A35 2.29954 -0.00319 0.00000 -0.03813 -0.03821 2.26133 A36 1.94734 0.00302 0.00000 0.03835 0.03848 1.98582 A37 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A38 2.06025 -0.00029 0.00000 0.00496 0.00480 2.06505 A39 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09468 A40 2.06026 -0.00030 0.00000 0.00495 0.00479 2.06505 A41 2.10990 -0.00011 0.00000 -0.00750 -0.00758 2.10232 A42 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A43 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A44 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86696 A45 1.85874 0.00363 0.00000 0.01215 0.01206 1.87080 A46 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A47 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A48 1.89741 0.00171 0.00000 0.01535 0.01504 1.91245 A49 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 -1.18875 -0.00059 0.00000 -0.01619 -0.01599 -1.20474 D2 -2.96163 -0.00097 0.00000 -0.01407 -0.01395 -2.97558 D3 0.58847 0.00301 0.00000 -0.01885 -0.01877 0.56970 D4 0.98593 -0.00062 0.00000 -0.01076 -0.01068 0.97526 D5 -0.78695 -0.00100 0.00000 -0.00864 -0.00864 -0.79558 D6 2.76315 0.00298 0.00000 -0.01342 -0.01346 2.74969 D7 2.99043 -0.00109 0.00000 -0.01402 -0.01391 2.97652 D8 1.21755 -0.00147 0.00000 -0.01190 -0.01187 1.20568 D9 -1.51554 0.00251 0.00000 -0.01668 -0.01669 -1.53223 D10 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D11 2.18101 -0.00176 0.00000 -0.00412 -0.00420 2.17681 D12 -2.08842 -0.00132 0.00000 -0.00156 -0.00160 -2.09002 D13 -2.18122 0.00176 0.00000 0.00413 0.00420 -2.17701 D14 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D15 2.01366 0.00044 0.00000 0.00256 0.00259 2.01625 D16 2.08820 0.00132 0.00000 0.00157 0.00161 2.08981 D17 -2.01387 -0.00044 0.00000 -0.00256 -0.00259 -2.01647 D18 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D19 1.11677 0.00138 0.00000 0.00774 0.00775 1.12451 D20 3.12261 0.00025 0.00000 0.01043 0.01031 3.13292 D21 -1.21281 0.00406 0.00000 0.05067 0.05073 -1.16208 D22 -3.12895 0.00079 0.00000 0.01006 0.01005 -3.11890 D23 -1.12310 -0.00034 0.00000 0.01275 0.01261 -1.11050 D24 0.82467 0.00347 0.00000 0.05299 0.05303 0.87770 D25 -0.99933 0.00063 0.00000 0.00378 0.00368 -0.99565 D26 1.00651 -0.00050 0.00000 0.00647 0.00624 1.01275 D27 2.95428 0.00331 0.00000 0.04671 0.04666 3.00094 D28 -0.61835 -0.00355 0.00000 0.01812 0.01809 -0.60026 D29 2.71462 -0.00202 0.00000 0.04604 0.04605 2.76067 D30 1.13625 -0.00078 0.00000 0.00660 0.00639 1.14264 D31 -1.81397 0.00074 0.00000 0.03452 0.03436 -1.77961 D32 2.95063 0.00061 0.00000 0.01017 0.01012 2.96075 D33 0.00041 0.00214 0.00000 0.03809 0.03809 0.03849 D34 1.18894 0.00059 0.00000 0.01615 0.01595 1.20490 D35 -0.98572 0.00062 0.00000 0.01072 0.01064 -0.97508 D36 -2.99023 0.00109 0.00000 0.01399 0.01388 -2.97635 D37 2.96179 0.00097 0.00000 0.01404 0.01392 2.97571 D38 0.78713 0.00100 0.00000 0.00861 0.00861 0.79574 D39 -1.21738 0.00147 0.00000 0.01188 0.01185 -1.20553 D40 -0.58831 -0.00301 0.00000 0.01884 0.01876 -0.56955 D41 -2.76298 -0.00298 0.00000 0.01341 0.01344 -2.74953 D42 1.51570 -0.00251 0.00000 0.01668 0.01669 1.53238 D43 -1.11679 -0.00138 0.00000 -0.00773 -0.00774 -1.12453 D44 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D45 1.21274 -0.00406 0.00000 -0.05064 -0.05071 1.16204 D46 3.12894 -0.00079 0.00000 -0.01006 -0.01005 3.11889 D47 1.12309 0.00034 0.00000 -0.01274 -0.01260 1.11049 D48 -0.82471 -0.00347 0.00000 -0.05297 -0.05301 -0.87772 D49 0.99933 -0.00063 0.00000 -0.00379 -0.00368 0.99565 D50 -1.00652 0.00050 0.00000 -0.00647 -0.00623 -1.01275 D51 -2.95432 -0.00331 0.00000 -0.04670 -0.04664 -3.00096 D52 -2.71469 0.00202 0.00000 -0.04602 -0.04604 -2.76072 D53 0.61833 0.00355 0.00000 -0.01812 -0.01808 0.60024 D54 1.81391 -0.00074 0.00000 -0.03449 -0.03433 1.77958 D55 -1.13627 0.00078 0.00000 -0.00658 -0.00638 -1.14264 D56 -0.00048 -0.00213 0.00000 -0.03805 -0.03805 -0.03854 D57 -2.95066 -0.00061 0.00000 -0.01015 -0.01010 -2.96076 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.91995 0.00473 0.00000 0.01444 0.01439 1.93434 D60 -1.80762 -0.00091 0.00000 0.02774 0.02741 -1.78021 D61 -1.91995 -0.00473 0.00000 -0.01444 -0.01439 -1.93434 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.55560 -0.00564 0.00000 0.01330 0.01302 2.56863 D64 1.80772 0.00091 0.00000 -0.02778 -0.02745 1.78028 D65 -2.55551 0.00564 0.00000 -0.01333 -0.01305 -2.56857 D66 0.00010 0.00000 0.00000 -0.00004 -0.00003 0.00006 D67 -1.89194 -0.00059 0.00000 -0.01090 -0.01099 -1.90292 D68 0.09649 0.00019 0.00000 -0.01347 -0.01337 0.08311 D69 2.77836 -0.00602 0.00000 -0.02788 -0.02797 2.75038 D70 1.89187 0.00059 0.00000 0.01093 0.01101 1.90288 D71 -0.09647 -0.00019 0.00000 0.01346 0.01336 -0.08311 D72 -2.77841 0.00602 0.00000 0.02790 0.02799 -2.75043 D73 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D74 2.95167 -0.00154 0.00000 -0.02832 -0.02845 2.92322 D75 -2.95167 0.00154 0.00000 0.02831 0.02844 -2.92323 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 0.15261 0.00084 0.00000 -0.02007 -0.02008 0.13254 D78 -1.88900 -0.00396 0.00000 -0.05222 -0.05244 -1.94145 D79 2.17547 0.00393 0.00000 0.01704 0.01731 2.19278 D80 -0.15262 -0.00084 0.00000 0.02007 0.02008 -0.13254 D81 1.88900 0.00396 0.00000 0.05223 0.05245 1.94144 D82 -2.17548 -0.00393 0.00000 -0.01703 -0.01731 -2.19278 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190968 0.001800 NO RMS Displacement 0.039268 0.001200 NO Predicted change in Energy=-4.008426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098517 -0.776127 -0.574758 2 6 0 -1.032284 -1.362076 0.324774 3 6 0 -1.032191 1.362059 0.324968 4 6 0 -2.098416 0.776310 -0.574707 5 1 0 -2.001404 -1.169380 -1.597798 6 1 0 -3.076899 -1.135360 -0.216647 7 1 0 -2.001143 1.169606 -1.597715 8 1 0 -3.076788 1.135653 -0.216682 9 6 0 0.672394 -0.693586 -0.964257 10 6 0 0.672451 0.693713 -0.964165 11 1 0 -0.880531 2.437004 0.241044 12 1 0 -0.880675 -2.437014 0.240674 13 6 0 -0.656657 0.704534 1.485704 14 1 0 -0.179773 1.248249 2.297241 15 6 0 -0.656692 -0.704742 1.485599 16 1 0 -0.179843 -1.248605 2.297059 17 8 0 1.789338 1.150937 -0.264249 18 8 0 1.789258 -1.150976 -0.264395 19 1 0 0.319934 -1.380106 -1.716844 20 1 0 0.320000 1.380362 -1.716641 21 6 0 2.441728 -0.000078 0.278527 22 1 0 2.338648 -0.000143 1.370500 23 1 0 3.493559 -0.000094 -0.037832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513059 0.000000 3 C 2.553115 2.724135 0.000000 4 C 1.552437 2.553115 1.513061 0.000000 5 H 1.100313 2.161622 3.323339 2.200417 0.000000 6 H 1.102054 2.127201 3.272809 2.177181 1.750836 7 H 2.200409 3.323262 2.161623 1.100313 2.338986 8 H 2.177184 3.272892 2.127210 1.102053 2.894323 9 C 2.799370 2.239287 2.965364 3.160653 2.788718 10 C 3.160749 2.965427 2.239275 2.799321 3.319955 11 H 3.531747 3.803032 1.088830 2.215084 4.200441 12 H 2.215088 1.088829 3.803027 3.531740 2.498581 13 C 2.918360 2.399944 1.385883 2.515773 3.850699 14 H 4.003506 3.381006 2.151611 3.485972 4.933011 15 C 2.515756 1.385883 2.399944 2.918380 3.395803 16 H 3.485954 2.151613 3.381006 4.003528 4.300496 17 O 4.350335 3.824099 2.890116 3.918081 4.640253 18 O 3.918116 2.890118 3.824038 4.350256 4.018385 19 H 2.741908 2.448882 3.676507 3.435553 2.333921 20 H 3.435632 3.676549 2.448861 2.741829 3.450250 21 C 4.684461 3.731747 3.731713 4.684409 4.962789 22 H 4.906589 3.783066 3.783026 4.906551 5.386460 23 H 5.671141 4.740225 4.740200 5.671086 5.830552 6 7 8 9 10 6 H 0.000000 7 H 2.894386 0.000000 8 H 2.271013 1.750833 0.000000 9 C 3.848542 3.319722 4.238083 0.000000 10 C 4.238150 2.788541 3.848484 1.387299 0.000000 11 H 4.218447 2.498620 2.593564 3.696609 2.627422 12 H 2.593616 4.200337 4.218534 2.627436 3.696659 13 C 3.484362 3.395792 2.990153 3.118240 2.787203 14 H 4.516034 4.300495 3.837341 3.890280 3.416221 15 C 2.990063 3.850657 3.484491 2.787183 3.118276 16 H 3.837248 4.932964 4.516178 3.416216 3.890319 17 O 5.376772 4.018237 4.866382 2.267122 1.395125 18 O 4.866416 4.640041 5.376741 1.395134 2.267116 19 H 3.721420 3.450018 4.485226 1.077926 2.234171 20 H 4.485283 2.333723 3.721280 2.234171 1.077928 21 C 5.655908 4.962614 5.655893 2.270684 2.270676 22 H 5.756379 5.386316 5.756398 2.950992 2.950985 23 H 6.670211 5.830367 6.670185 3.049290 3.049281 11 12 13 14 15 11 H 0.000000 12 H 4.874017 0.000000 13 C 2.144935 3.386681 0.000000 14 H 2.476317 4.278071 1.087031 0.000000 15 C 3.386678 2.144941 1.409277 2.168038 0.000000 16 H 4.278068 2.476327 2.168040 2.496854 1.087031 17 O 3.006242 4.500812 3.040477 3.232352 3.533918 18 O 4.500760 3.006248 3.533873 4.024344 3.040440 19 H 4.454747 2.527923 3.944080 4.823986 3.415488 20 H 2.527904 4.454779 3.415496 4.047033 3.944101 21 C 4.120458 4.120491 3.399079 3.536353 3.399085 22 H 4.192668 4.192718 3.079235 2.959692 3.079248 23 H 5.014965 5.014984 4.476824 4.528167 4.476824 16 17 18 19 20 16 H 0.000000 17 O 4.024397 0.000000 18 O 3.232326 2.301914 0.000000 19 H 4.047034 3.267317 2.078707 0.000000 20 H 4.824012 2.078709 3.267325 2.760468 0.000000 21 C 3.536372 1.430054 1.430052 3.223040 3.223048 22 H 2.959724 2.073435 2.073434 3.938426 3.938423 23 H 4.528176 2.068938 2.068938 3.846480 3.846496 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098377 1.821324 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 -2.082266 -0.776153 -0.635424 2 6 0 -1.042317 -1.362080 0.294384 3 6 0 -1.042253 1.362054 0.294545 4 6 0 -2.082180 0.776284 -0.635390 5 1 0 -1.955790 -1.169418 -1.655245 6 1 0 -3.070531 -1.135391 -0.305571 7 1 0 -1.955553 1.169568 -1.655186 8 1 0 -3.070439 1.135622 -0.305633 9 6 0 0.698693 -0.693591 -0.945138 10 6 0 0.698735 0.693708 -0.945063 11 1 0 -0.888254 2.437000 0.214999 12 1 0 -0.888344 -2.437017 0.214690 13 6 0 -0.700224 0.704549 1.465601 14 1 0 -0.246862 1.248279 2.290500 15 6 0 -0.700243 -0.704728 1.465514 16 1 0 -0.246905 -1.248575 2.290349 17 8 0 1.795044 1.150952 -0.213346 18 8 0 1.794989 -1.150962 -0.213464 19 1 0 0.368012 -1.380124 -1.707533 20 1 0 0.368047 1.380344 -1.707365 21 6 0 2.431577 -0.000050 0.347968 22 1 0 2.297161 -0.000102 1.436528 23 1 0 3.492065 -0.000060 0.061965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376399 1.0404563 0.9659825 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 653.9172303755 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000007 0.013857 -0.000004 Ang= 1.59 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=164758057. 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) = -500.489120893 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.004722630 -0.002881755 0.000218542 2 6 0.004614462 0.000733855 -0.006801010 3 6 0.004613100 -0.000729248 -0.006801996 4 6 -0.004723213 0.002881154 0.000218951 5 1 0.000432559 -0.000034674 0.001383587 6 1 0.001479518 0.000606953 -0.001112146 7 1 0.000432301 0.000036246 0.001383574 8 1 0.001479447 -0.000607701 -0.001111915 9 6 0.000442085 -0.006639918 0.006955095 10 6 0.000435981 0.006636702 0.006957044 11 1 -0.000904318 0.000171370 0.001926605 12 1 -0.000904517 -0.000172212 0.001927256 13 6 -0.002930191 -0.004703993 0.004930835 14 1 0.000907692 0.000056956 -0.000292981 15 6 -0.002930570 0.004701841 0.004932618 16 1 0.000908856 -0.000056573 -0.000293325 17 8 0.001790918 -0.004431402 -0.000190501 18 8 0.001789242 0.004431594 -0.000190807 19 1 0.000159581 0.002436389 -0.004636978 20 1 0.000161236 -0.002435883 -0.004636514 21 6 -0.005963406 0.000000369 -0.006585564 22 1 0.002964998 0.000000078 -0.000671252 23 1 0.000466869 -0.000000149 0.002490884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957044 RMS 0.003209682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886331 RMS 0.001174943 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07279 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29813 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37512 0.38794 0.39129 Eigenvalues --- 0.41541 0.41745 0.43864 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.55902 0.55902 0.17960 -0.17959 -0.14574 D69 R14 D28 D53 D29 1 0.14574 -0.12718 0.11963 -0.11962 0.11606 RFO step: Lambda0=5.904731093D-04 Lambda=-2.37042298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505716 RMS(Int)= 0.00048810 Iteration 2 RMS(Cart)= 0.00053737 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R2 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R3 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R4 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R5 4.23164 0.00085 0.00000 0.11061 0.11065 4.34229 R6 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R8 2.85927 0.00122 0.00000 0.00297 0.00296 2.86224 R9 4.23162 0.00085 0.00000 0.11063 0.11066 4.34228 R10 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R11 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R14 2.62161 0.00190 0.00000 -0.00996 -0.00989 2.61172 R15 2.63642 -0.00146 0.00000 -0.01139 -0.01141 2.62501 R16 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R17 2.63640 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R18 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R19 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R20 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R21 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R22 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R23 2.70241 -0.00359 0.00000 -0.01189 -0.01184 2.69056 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A2 1.93067 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A3 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A4 1.93631 0.00054 0.00000 0.00176 0.00177 1.93807 A5 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A6 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A7 1.64949 0.00032 0.00000 -0.00911 -0.00919 1.64030 A8 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02441 A9 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10365 A10 1.71556 0.00006 0.00000 0.01322 0.01331 1.72887 A11 1.70546 0.00112 0.00000 0.00244 0.00247 1.70793 A12 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A13 1.64946 0.00032 0.00000 -0.00910 -0.00918 1.64028 A14 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02440 A15 2.10051 -0.00011 0.00000 0.00310 0.00316 2.10367 A16 1.71556 0.00007 0.00000 0.01322 0.01331 1.72887 A17 1.70549 0.00112 0.00000 0.00242 0.00244 1.70793 A18 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A19 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A20 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A21 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A22 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A23 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A24 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A25 1.87394 -0.00034 0.00000 -0.00524 -0.00517 1.86877 A26 1.79546 0.00236 0.00000 0.01207 0.01207 1.80753 A27 1.53365 0.00095 0.00000 0.01027 0.00991 1.54355 A28 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A29 2.26133 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A30 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A31 1.87389 -0.00034 0.00000 -0.00520 -0.00513 1.86876 A32 1.79548 0.00236 0.00000 0.01207 0.01206 1.80754 A33 1.53363 0.00095 0.00000 0.01027 0.00991 1.54355 A34 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90691 A35 2.26133 -0.00151 0.00000 -0.03791 -0.03788 2.22345 A36 1.98582 0.00117 0.00000 0.02801 0.02795 2.01377 A37 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A38 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A39 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A40 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A41 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A42 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A43 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A47 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A48 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A49 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.20474 -0.00033 0.00000 -0.01014 -0.01009 -1.21482 D2 -2.97558 -0.00053 0.00000 -0.02110 -0.02110 -2.99667 D3 0.56970 0.00117 0.00000 -0.01224 -0.01222 0.55748 D4 0.97526 -0.00039 0.00000 -0.01210 -0.01207 0.96318 D5 -0.79558 -0.00059 0.00000 -0.02306 -0.02308 -0.81866 D6 2.74969 0.00111 0.00000 -0.01420 -0.01420 2.73549 D7 2.97652 -0.00052 0.00000 -0.01311 -0.01308 2.96345 D8 1.20568 -0.00072 0.00000 -0.02408 -0.02409 1.18160 D9 -1.53223 0.00098 0.00000 -0.01521 -0.01521 -1.54744 D10 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D11 2.17681 -0.00067 0.00000 -0.00606 -0.00608 2.17073 D12 -2.09002 -0.00050 0.00000 -0.00434 -0.00435 -2.09436 D13 -2.17701 0.00067 0.00000 0.00613 0.00615 -2.17087 D14 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D15 2.01625 0.00017 0.00000 0.00175 0.00177 2.01802 D16 2.08981 0.00050 0.00000 0.00441 0.00441 2.09422 D17 -2.01647 -0.00017 0.00000 -0.00169 -0.00170 -2.01817 D18 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00008 D19 1.12451 0.00043 0.00000 0.00447 0.00448 1.12899 D20 3.13292 0.00020 0.00000 0.01040 0.01028 -3.13999 D21 -1.16208 0.00176 0.00000 0.04233 0.04237 -1.11971 D22 -3.11890 0.00031 0.00000 0.00892 0.00891 -3.10999 D23 -1.11050 0.00007 0.00000 0.01486 0.01470 -1.09580 D24 0.87770 0.00164 0.00000 0.04678 0.04679 0.92449 D25 -0.99565 0.00027 0.00000 0.00274 0.00271 -0.99294 D26 1.01275 0.00004 0.00000 0.00868 0.00850 1.02125 D27 3.00094 0.00161 0.00000 0.04060 0.04060 3.04154 D28 -0.60026 -0.00134 0.00000 0.01197 0.01196 -0.58830 D29 2.76067 -0.00062 0.00000 0.04243 0.04244 2.80311 D30 1.14264 -0.00029 0.00000 0.00344 0.00336 1.14600 D31 -1.77961 0.00043 0.00000 0.03390 0.03384 -1.74577 D32 2.96075 0.00040 0.00000 0.01788 0.01781 2.97856 D33 0.03849 0.00112 0.00000 0.04834 0.04829 0.08678 D34 1.20490 0.00033 0.00000 0.01007 0.01002 1.21492 D35 -0.97508 0.00039 0.00000 0.01203 0.01200 -0.96308 D36 -2.97635 0.00052 0.00000 0.01304 0.01301 -2.96335 D37 2.97571 0.00053 0.00000 0.02104 0.02104 2.99675 D38 0.79574 0.00059 0.00000 0.02300 0.02302 0.81875 D39 -1.20553 0.00072 0.00000 0.02401 0.02402 -1.18151 D40 -0.56955 -0.00117 0.00000 0.01219 0.01217 -0.55739 D41 -2.74953 -0.00111 0.00000 0.01415 0.01415 -2.73539 D42 1.53238 -0.00098 0.00000 0.01516 0.01515 1.54754 D43 -1.12453 -0.00043 0.00000 -0.00444 -0.00445 -1.12898 D44 -3.13294 -0.00020 0.00000 -0.01037 -0.01024 3.14000 D45 1.16204 -0.00176 0.00000 -0.04228 -0.04233 1.11971 D46 3.11889 -0.00031 0.00000 -0.00890 -0.00888 3.11001 D47 1.11049 -0.00007 0.00000 -0.01483 -0.01467 1.09581 D48 -0.87772 -0.00164 0.00000 -0.04675 -0.04676 -0.92448 D49 0.99565 -0.00027 0.00000 -0.00272 -0.00269 0.99296 D50 -1.01275 -0.00004 0.00000 -0.00865 -0.00848 -1.02123 D51 -3.00096 -0.00161 0.00000 -0.04057 -0.04056 -3.04152 D52 -2.76072 0.00062 0.00000 -0.04240 -0.04241 -2.80313 D53 0.60024 0.00134 0.00000 -0.01196 -0.01195 0.58829 D54 1.77958 -0.00043 0.00000 -0.03387 -0.03381 1.74577 D55 -1.14264 0.00029 0.00000 -0.00343 -0.00335 -1.14599 D56 -0.03854 -0.00112 0.00000 -0.04830 -0.04825 -0.08679 D57 -2.96076 -0.00040 0.00000 -0.01786 -0.01779 -2.97855 D58 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D59 1.93434 0.00208 0.00000 0.01246 0.01242 1.94676 D60 -1.78021 -0.00026 0.00000 0.00924 0.00919 -1.77103 D61 -1.93434 -0.00208 0.00000 -0.01247 -0.01244 -1.94678 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.56863 -0.00234 0.00000 -0.00322 -0.00323 2.56539 D64 1.78028 0.00026 0.00000 -0.00931 -0.00926 1.77101 D65 -2.56857 0.00234 0.00000 0.00316 0.00317 -2.56540 D66 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D67 -1.90292 -0.00032 0.00000 -0.03269 -0.03266 -1.93558 D68 0.08311 0.00001 0.00000 -0.03191 -0.03180 0.05131 D69 2.75038 -0.00275 0.00000 -0.05684 -0.05711 2.69328 D70 1.90288 0.00032 0.00000 0.03273 0.03270 1.93558 D71 -0.08311 -0.00001 0.00000 0.03191 0.03180 -0.05131 D72 -2.75043 0.00275 0.00000 0.05689 0.05715 -2.69327 D73 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D74 2.92322 -0.00073 0.00000 -0.03063 -0.03069 2.89253 D75 -2.92323 0.00073 0.00000 0.03062 0.03068 -2.89255 D76 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D77 0.13254 0.00015 0.00000 -0.05044 -0.05043 0.08210 D78 -1.94145 -0.00147 0.00000 -0.06284 -0.06283 -2.00427 D79 2.19278 0.00124 0.00000 -0.02874 -0.02871 2.16407 D80 -0.13254 -0.00015 0.00000 0.05043 0.05043 -0.08211 D81 1.94144 0.00147 0.00000 0.06284 0.06283 2.00427 D82 -2.19278 -0.00124 0.00000 0.02874 0.02870 -2.16408 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217527 0.001800 NO RMS Displacement 0.035032 0.001200 NO Predicted change in Energy=-9.750230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110446 -0.778830 -0.578234 2 6 0 -1.065635 -1.365630 0.348123 3 6 0 -1.065563 1.365633 0.348310 4 6 0 -2.110373 0.779017 -0.578166 5 1 0 -1.982293 -1.173159 -1.595245 6 1 0 -3.095577 -1.137681 -0.249683 7 1 0 -1.982108 1.173422 -1.595134 8 1 0 -3.095494 1.137934 -0.249659 9 6 0 0.701438 -0.690976 -0.956624 10 6 0 0.701484 0.691087 -0.956519 11 1 0 -0.923354 2.443291 0.285616 12 1 0 -0.923476 -2.443285 0.285271 13 6 0 -0.705914 0.705469 1.509707 14 1 0 -0.213257 1.246094 2.314428 15 6 0 -0.705940 -0.705647 1.509608 16 1 0 -0.213299 -1.246405 2.314249 17 8 0 1.813403 1.149143 -0.261247 18 8 0 1.813330 -1.149213 -0.261427 19 1 0 0.339082 -1.347005 -1.734762 20 1 0 0.339172 1.347260 -1.734557 21 6 0 2.486552 -0.000096 0.242025 22 1 0 2.453758 -0.000180 1.338743 23 1 0 3.530006 -0.000102 -0.105425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559098 2.731262 0.000000 4 C 1.557847 2.559101 1.514630 0.000000 5 H 1.098286 2.157310 3.326148 2.204959 0.000000 6 H 1.098728 2.128379 3.277977 2.179968 1.746769 7 H 2.204959 3.326102 2.157307 1.098286 2.346581 8 H 2.179969 3.278034 2.128387 1.098728 2.896717 9 C 2.838589 2.297840 3.009117 3.195370 2.800490 10 C 3.195420 3.009133 2.297835 2.838560 3.329571 11 H 3.540832 3.812090 1.088807 2.219221 4.211615 12 H 2.219223 1.088807 3.812089 3.540830 2.504128 13 C 2.921532 2.401692 1.383476 2.517365 3.846961 14 H 4.008383 3.378462 2.146237 3.490603 4.926238 15 C 2.517355 1.383475 2.401695 2.921550 3.389359 16 H 3.490594 2.146239 3.378463 4.008402 4.291719 17 O 4.383396 3.870953 2.950742 3.953916 4.645422 18 O 3.953932 2.950733 3.870951 4.383360 4.023233 19 H 2.767774 2.512367 3.697381 3.443474 2.332052 20 H 3.443541 3.697405 2.512360 2.767745 3.429449 21 C 4.734094 3.807094 3.807103 4.734073 4.972143 22 H 5.011293 3.902807 3.902823 5.011285 5.446349 23 H 5.713552 4.815630 4.815638 5.713527 5.829328 6 7 8 9 10 6 H 0.000000 7 H 2.896766 0.000000 8 H 2.275616 1.746766 0.000000 9 C 3.888012 3.329428 4.273336 0.000000 10 C 4.273369 2.800382 3.887977 1.382062 0.000000 11 H 4.222376 2.504147 2.590110 3.742557 2.693180 12 H 2.590136 4.211555 4.222434 2.693184 3.742569 13 C 3.493300 3.389349 2.998748 3.164409 2.839585 14 H 4.534845 4.291712 3.859214 3.910075 3.441493 15 C 2.998686 3.846937 3.493391 2.839582 3.164409 16 H 3.859157 4.926208 4.534948 3.441490 3.910067 17 O 5.415514 4.023152 4.908924 2.259658 1.389094 18 O 4.908935 4.645295 5.415510 1.389096 2.259659 19 H 3.747821 3.429281 4.491856 1.080359 2.211519 20 H 4.491914 2.331952 3.747756 2.211520 1.080359 21 C 5.718045 4.972044 5.718051 2.258474 2.258475 22 H 5.883207 5.446273 5.883241 2.969265 2.969266 23 H 6.724080 5.829219 6.724075 3.033587 3.033586 11 12 13 14 15 11 H 0.000000 12 H 4.886576 0.000000 13 C 2.136751 3.385444 0.000000 14 H 2.460405 4.270060 1.087457 0.000000 15 C 3.385444 2.136752 1.411116 2.167894 0.000000 16 H 4.270057 2.460411 2.167895 2.492499 1.087457 17 O 3.076316 4.549146 3.111283 3.278849 3.594894 18 O 4.549152 3.076298 3.594906 4.059505 3.111276 19 H 4.476831 2.622293 3.978850 4.839957 3.468335 20 H 2.622281 4.476854 3.468335 4.087748 3.978855 21 C 4.195176 4.195156 3.506662 3.624474 3.506647 22 H 4.299362 4.299334 3.242020 3.101311 3.242001 23 H 5.094654 5.094634 4.587973 4.628251 4.587959 16 17 18 19 20 16 H 0.000000 17 O 4.059477 0.000000 18 O 3.278838 2.298356 0.000000 19 H 4.087754 3.252019 2.093621 0.000000 20 H 4.839953 2.093621 3.252020 2.694265 0.000000 21 C 3.624444 1.423785 1.423784 3.214573 3.214573 22 H 3.101270 2.071465 2.071465 3.966387 3.966389 23 H 4.628220 2.071659 2.071659 3.827648 3.827646 21 22 23 21 C 0.000000 22 H 1.097209 0.000000 23 H 1.099781 1.801092 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 -2.082536 -0.778912 -0.676209 2 6 0 -1.079753 -1.365635 0.295533 3 6 0 -1.079752 1.365627 0.295573 4 6 0 -2.082501 0.778935 -0.676224 5 1 0 -1.909468 -1.173292 -1.686528 6 1 0 -3.081240 -1.137770 -0.391580 7 1 0 -1.909341 1.173289 -1.686538 8 1 0 -3.081210 1.137846 -0.391679 9 6 0 0.743343 -0.691007 -0.929729 10 6 0 0.743353 0.691055 -0.929698 11 1 0 -0.934930 2.443286 0.239178 12 1 0 -0.934926 -2.443291 0.239097 13 6 0 -0.771864 0.705535 1.471791 14 1 0 -0.315334 1.246217 2.297507 15 6 0 -0.771854 -0.705580 1.471769 16 1 0 -0.315312 -1.246283 2.297464 17 8 0 1.823386 1.149177 -0.185900 18 8 0 1.823373 -1.149180 -0.185956 19 1 0 0.415811 -1.347088 -1.723112 20 1 0 0.415832 1.347177 -1.723052 21 6 0 2.473617 -0.000019 0.346747 22 1 0 2.392295 -0.000044 1.440938 23 1 0 3.531432 -0.000017 0.045840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282064 1.0116667 0.9432014 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 650.1578207087 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000021 0.008544 -0.000006 Ang= 0.98 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=164758057. 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) = -500.490149197 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000501529 -0.000109609 0.000202489 2 6 0.000535653 0.000003787 -0.000933895 3 6 0.000535403 -0.000003297 -0.000933873 4 6 -0.000501481 0.000109497 0.000202521 5 1 0.000090721 0.000019536 0.000022701 6 1 -0.000050122 -0.000021897 -0.000075226 7 1 0.000090439 -0.000019358 0.000022682 8 1 -0.000050057 0.000021713 -0.000074864 9 6 -0.000666804 -0.001225391 0.000488922 10 6 -0.000666642 0.001224384 0.000489978 11 1 -0.000219990 0.000046248 0.000260781 12 1 -0.000219932 -0.000046278 0.000260844 13 6 -0.000393877 -0.000458660 0.000594000 14 1 -0.000031228 -0.000000536 0.000052775 15 6 -0.000394028 0.000458844 0.000594109 16 1 -0.000031160 0.000000609 0.000052800 17 8 0.000624165 -0.000157388 0.000094395 18 8 0.000623891 0.000157518 0.000094163 19 1 0.000239599 0.000255023 -0.000524149 20 1 0.000239599 -0.000254842 -0.000524066 21 6 0.000492382 0.000000094 0.000082167 22 1 0.000191640 0.000000031 -0.000208504 23 1 0.000063359 -0.000000028 -0.000240749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225391 RMS 0.000400084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850527 RMS 0.000235648 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29978 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37503 0.38794 0.39115 Eigenvalues --- 0.41536 0.41740 0.43849 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.56208 0.56207 0.17462 -0.17460 -0.15434 D69 R14 D28 D53 D40 1 0.15433 -0.12449 0.11764 -0.11764 0.11194 RFO step: Lambda0=7.311141519D-06 Lambda=-1.89386069D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396069 RMS(Int)= 0.00047478 Iteration 2 RMS(Cart)= 0.00056911 RMS(Int)= 0.00011876 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R2 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R3 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R4 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R5 4.34229 0.00051 0.00000 0.02133 0.02132 4.36361 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61400 R8 2.86224 0.00019 0.00000 0.00064 0.00066 2.86290 R9 4.34228 0.00051 0.00000 0.02132 0.02131 4.36359 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R11 2.61439 0.00051 0.00000 -0.00036 -0.00039 2.61401 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R15 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R16 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R17 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R18 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R19 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R20 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R21 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R22 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R23 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69053 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 A1 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A2 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A3 1.88501 0.00007 0.00000 0.00083 0.00083 1.88584 A4 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A5 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A6 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A7 1.64030 -0.00002 0.00000 -0.00102 -0.00106 1.63924 A8 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A9 2.10365 -0.00013 0.00000 0.00024 0.00023 2.10388 A10 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A11 1.70793 0.00034 0.00000 -0.00025 -0.00022 1.70771 A12 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A13 1.64028 -0.00002 0.00000 -0.00099 -0.00104 1.63925 A14 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A15 2.10367 -0.00013 0.00000 0.00022 0.00021 2.10388 A16 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A17 1.70793 0.00034 0.00000 -0.00025 -0.00022 1.70772 A18 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A19 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A20 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A21 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A22 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A23 1.88502 0.00007 0.00000 0.00081 0.00082 1.88584 A24 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A25 1.86877 -0.00012 0.00000 -0.00116 -0.00116 1.86762 A26 1.80753 0.00078 0.00000 0.00154 0.00166 1.80919 A27 1.54355 -0.00001 0.00000 0.00362 0.00359 1.54714 A28 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A29 2.22345 -0.00006 0.00000 -0.00600 -0.00594 2.21752 A30 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A31 1.86876 -0.00012 0.00000 -0.00115 -0.00114 1.86762 A32 1.80754 0.00078 0.00000 0.00153 0.00166 1.80919 A33 1.54355 -0.00001 0.00000 0.00363 0.00360 1.54714 A34 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A35 2.22345 -0.00006 0.00000 -0.00600 -0.00594 2.21751 A36 2.01377 0.00004 0.00000 0.00358 0.00368 2.01745 A37 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A38 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A39 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A40 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A41 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A42 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A47 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A48 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91528 A49 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.21482 -0.00014 0.00000 -0.00171 -0.00173 -1.21655 D2 -2.99667 -0.00011 0.00000 -0.00754 -0.00755 -3.00423 D3 0.55748 0.00022 0.00000 -0.00259 -0.00259 0.55489 D4 0.96318 -0.00016 0.00000 -0.00384 -0.00384 0.95934 D5 -0.81866 -0.00014 0.00000 -0.00967 -0.00967 -0.82833 D6 2.73549 0.00020 0.00000 -0.00471 -0.00471 2.73078 D7 2.96345 -0.00016 0.00000 -0.00413 -0.00414 2.95931 D8 1.18160 -0.00013 0.00000 -0.00997 -0.00997 1.17163 D9 -1.54744 0.00020 0.00000 -0.00501 -0.00501 -1.55244 D10 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D11 2.17073 -0.00007 0.00000 -0.00221 -0.00220 2.16853 D12 -2.09436 -0.00007 0.00000 -0.00209 -0.00208 -2.09645 D13 -2.17087 0.00007 0.00000 0.00238 0.00237 -2.16849 D14 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D15 2.01802 0.00000 0.00000 0.00021 0.00021 2.01823 D16 2.09422 0.00007 0.00000 0.00227 0.00226 2.09648 D17 -2.01817 0.00000 0.00000 -0.00002 -0.00002 -2.01819 D18 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D19 1.12899 0.00003 0.00000 0.00017 0.00019 1.12919 D20 -3.13999 0.00001 0.00000 0.00072 0.00056 -3.13943 D21 -1.11971 0.00012 0.00000 0.00547 0.00544 -1.11427 D22 -3.10999 0.00003 0.00000 0.00061 0.00067 -3.10933 D23 -1.09580 0.00001 0.00000 0.00116 0.00104 -1.09476 D24 0.92449 0.00012 0.00000 0.00591 0.00591 0.93041 D25 -0.99294 0.00011 0.00000 0.00017 0.00021 -0.99273 D26 1.02125 0.00009 0.00000 0.00072 0.00058 1.02183 D27 3.04154 0.00020 0.00000 0.00548 0.00546 3.04700 D28 -0.58830 -0.00023 0.00000 0.00260 0.00259 -0.58571 D29 2.80311 -0.00020 0.00000 0.00026 0.00027 2.80338 D30 1.14600 -0.00008 0.00000 0.00129 0.00125 1.14725 D31 -1.74577 -0.00005 0.00000 -0.00105 -0.00107 -1.74684 D32 2.97856 0.00011 0.00000 0.00733 0.00731 2.98587 D33 0.08678 0.00014 0.00000 0.00500 0.00499 0.09178 D34 1.21492 0.00014 0.00000 0.00161 0.00162 1.21654 D35 -0.96308 0.00016 0.00000 0.00372 0.00373 -0.95936 D36 -2.96335 0.00016 0.00000 0.00402 0.00402 -2.95932 D37 2.99675 0.00011 0.00000 0.00745 0.00746 3.00421 D38 0.81875 0.00014 0.00000 0.00957 0.00957 0.82832 D39 -1.18151 0.00013 0.00000 0.00986 0.00986 -1.17165 D40 -0.55739 -0.00022 0.00000 0.00247 0.00247 -0.55491 D41 -2.73539 -0.00020 0.00000 0.00458 0.00458 -2.73081 D42 1.54754 -0.00020 0.00000 0.00488 0.00488 1.55241 D43 -1.12898 -0.00003 0.00000 -0.00018 -0.00021 -1.12919 D44 3.14000 -0.00001 0.00000 -0.00073 -0.00058 3.13942 D45 1.11971 -0.00012 0.00000 -0.00548 -0.00545 1.11426 D46 3.11001 -0.00003 0.00000 -0.00064 -0.00069 3.10932 D47 1.09581 -0.00001 0.00000 -0.00119 -0.00106 1.09475 D48 -0.92448 -0.00012 0.00000 -0.00594 -0.00594 -0.93041 D49 0.99296 -0.00011 0.00000 -0.00020 -0.00024 0.99272 D50 -1.02123 -0.00009 0.00000 -0.00075 -0.00061 -1.02185 D51 -3.04152 -0.00020 0.00000 -0.00550 -0.00549 -3.04701 D52 -2.80313 0.00020 0.00000 -0.00023 -0.00024 -2.80337 D53 0.58829 0.00023 0.00000 -0.00258 -0.00258 0.58572 D54 1.74577 0.00005 0.00000 0.00105 0.00107 1.74684 D55 -1.14599 0.00008 0.00000 -0.00130 -0.00126 -1.14726 D56 -0.08679 -0.00014 0.00000 -0.00500 -0.00499 -0.09178 D57 -2.97855 -0.00011 0.00000 -0.00735 -0.00733 -2.98588 D58 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D59 1.94676 0.00071 0.00000 0.00136 0.00141 1.94817 D60 -1.77103 0.00014 0.00000 -0.00108 -0.00107 -1.77209 D61 -1.94678 -0.00071 0.00000 -0.00133 -0.00137 -1.94815 D62 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D63 2.56539 -0.00058 0.00000 -0.00243 -0.00246 2.56293 D64 1.77101 -0.00014 0.00000 0.00109 0.00108 1.77209 D65 -2.56540 0.00058 0.00000 0.00244 0.00247 -2.56293 D66 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D67 -1.93558 -0.00018 0.00000 -0.04150 -0.04148 -1.97707 D68 0.05131 -0.00006 0.00000 -0.04195 -0.04195 0.00936 D69 2.69328 -0.00058 0.00000 -0.04741 -0.04747 2.64581 D70 1.93558 0.00019 0.00000 0.04149 0.04147 1.97705 D71 -0.05131 0.00006 0.00000 0.04193 0.04193 -0.00938 D72 -2.69327 0.00058 0.00000 0.04741 0.04746 -2.64581 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 2.89253 -0.00002 0.00000 0.00246 0.00245 2.89498 D75 -2.89255 0.00002 0.00000 -0.00244 -0.00243 -2.89498 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.08210 -0.00009 0.00000 -0.06712 -0.06711 0.01500 D78 -2.00427 -0.00016 0.00000 -0.06484 -0.06474 -2.06901 D79 2.16407 -0.00022 0.00000 -0.06456 -0.06465 2.09942 D80 -0.08211 0.00009 0.00000 0.06713 0.06712 -0.01499 D81 2.00427 0.00016 0.00000 0.06485 0.06475 2.06902 D82 -2.16408 0.00022 0.00000 0.06457 0.06466 -2.09941 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178922 0.001800 NO RMS Displacement 0.023919 0.001200 NO Predicted change in Energy=-9.478892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114533 -0.779013 -0.583036 2 6 0 -1.079291 -1.366531 0.354119 3 6 0 -1.079198 1.366540 0.354298 4 6 0 -2.114489 0.779213 -0.582924 5 1 0 -1.973468 -1.172247 -1.598795 6 1 0 -3.103322 -1.139228 -0.266981 7 1 0 -1.973420 1.172585 -1.598629 8 1 0 -3.103251 1.139440 -0.266798 9 6 0 0.708427 -0.691119 -0.942003 10 6 0 0.708465 0.691193 -0.941913 11 1 0 -0.941996 2.445260 0.297727 12 1 0 -0.942157 -2.445252 0.297405 13 6 0 -0.729011 0.705662 1.517935 14 1 0 -0.244623 1.245837 2.327967 15 6 0 -0.729059 -0.705828 1.517841 16 1 0 -0.244705 -1.246143 2.327801 17 8 0 1.815570 1.149501 -0.238372 18 8 0 1.815498 -1.149580 -0.238511 19 1 0 0.351932 -1.342333 -1.727506 20 1 0 0.352009 1.342525 -1.727336 21 6 0 2.517600 -0.000089 0.222822 22 1 0 2.548440 -0.000158 1.319444 23 1 0 3.540079 -0.000096 -0.185157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514980 0.000000 3 C 2.560061 2.733071 0.000000 4 C 1.558226 2.560059 1.514981 0.000000 5 H 1.098316 2.156657 3.325618 2.204558 0.000000 6 H 1.098794 2.129351 3.280540 2.181291 1.746823 7 H 2.204558 3.325627 2.156658 1.098316 2.344832 8 H 2.181291 3.280525 2.129349 1.098794 2.897330 9 C 2.847049 2.309123 3.018271 3.203072 2.802753 10 C 3.203064 3.018277 2.309111 2.847049 3.331166 11 H 3.542107 3.814680 1.088881 2.219459 4.212729 12 H 2.219459 1.088881 3.814679 3.542107 2.505937 13 C 2.921987 2.402321 1.383272 2.517651 3.845675 14 H 4.008806 3.378937 2.146265 3.491050 4.924987 15 C 2.517654 1.383272 2.402320 2.921982 3.388144 16 H 3.491052 2.146264 3.378936 4.008801 4.290949 17 O 4.391318 3.880938 2.962777 3.962473 4.647373 18 O 3.962469 2.962782 3.880921 4.391317 4.025810 19 H 2.776796 2.526291 3.704057 3.448806 2.335162 20 H 3.448794 3.704059 2.526288 2.776799 3.427600 21 C 4.765794 3.849938 3.849924 4.765793 4.986174 22 H 5.096015 3.994904 3.994887 5.096011 5.507954 23 H 5.721858 4.847323 4.847311 5.721860 5.811326 6 7 8 9 10 6 H 0.000000 7 H 2.897317 0.000000 8 H 2.278668 1.746823 0.000000 9 C 3.896908 3.331194 4.282025 0.000000 10 C 4.282020 2.802770 3.896907 1.382312 0.000000 11 H 4.223598 2.505934 2.587446 3.754691 2.708779 12 H 2.587444 4.212742 4.223585 2.708790 3.754697 13 C 3.496698 3.388147 3.001741 3.173093 2.849105 14 H 4.538111 4.290951 3.862109 3.918266 3.450814 15 C 3.001758 3.845680 3.496676 2.849108 3.173095 16 H 3.862126 4.924993 4.538088 3.450816 3.918269 17 O 5.425366 4.025826 4.918914 2.260253 1.389495 18 O 4.918913 4.647394 5.425358 1.389493 2.260252 19 H 3.756750 3.427635 4.497906 1.080825 2.208959 20 H 4.497894 2.335180 3.756759 2.208957 1.080826 21 C 5.756067 4.986191 5.756059 2.259965 2.259966 22 H 5.979685 5.507966 5.979670 2.996200 2.996199 23 H 6.740853 5.811346 6.740849 3.011408 3.011411 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.135526 3.385761 0.000000 14 H 2.459028 4.270114 1.087462 0.000000 15 C 3.385761 2.135525 1.411490 2.167944 0.000000 16 H 4.270114 2.459026 2.167943 2.491980 1.087462 17 O 3.093633 4.562276 3.123540 3.292381 3.605783 18 O 4.562258 3.093644 3.605766 4.070495 3.123533 19 H 4.485720 2.644119 3.986930 4.847820 3.479362 20 H 2.644118 4.485721 3.479365 4.100098 3.986933 21 C 4.237233 4.237252 3.565934 3.689694 3.565941 22 H 4.382592 4.382615 3.358462 3.220375 3.358471 23 H 5.128542 5.128557 4.650134 4.710850 4.650139 16 17 18 19 20 16 H 0.000000 17 O 4.070514 0.000000 18 O 3.292373 2.299081 0.000000 19 H 4.100091 3.250998 2.096731 0.000000 20 H 4.847825 2.096731 3.250998 2.684858 0.000000 21 C 3.689704 1.423763 1.423765 3.208662 3.208662 22 H 3.220391 2.070170 2.070169 3.988732 3.988731 23 H 4.710857 2.073242 2.073244 3.787442 3.787444 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.100868 1.801991 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 -2.083264 -0.779104 -0.689865 2 6 0 -1.091979 -1.366536 0.293721 3 6 0 -1.091963 1.366535 0.293734 4 6 0 -2.083264 0.779122 -0.689848 5 1 0 -1.895852 -1.172397 -1.698079 6 1 0 -3.085472 -1.139328 -0.419369 7 1 0 -1.895870 1.172435 -1.698057 8 1 0 -3.085466 1.139340 -0.419325 9 6 0 0.753164 -0.691154 -0.919272 10 6 0 0.753163 0.691158 -0.919267 11 1 0 -0.952343 2.445255 0.243434 12 1 0 -0.952367 -2.445257 0.243410 13 6 0 -0.795379 0.705737 1.472219 14 1 0 -0.348581 1.245975 2.303536 15 6 0 -0.795387 -0.705753 1.472211 16 1 0 -0.348593 -1.246005 2.303522 17 8 0 1.826900 1.149539 -0.165827 18 8 0 1.826892 -1.149542 -0.165826 19 1 0 0.433007 -1.342426 -1.720226 20 1 0 0.433008 1.342432 -1.720220 21 6 0 2.507117 -0.000002 0.327083 22 1 0 2.487740 -0.000003 1.423968 23 1 0 3.547196 -0.000006 -0.033676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294161 1.0021320 0.9342822 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 648.8481314237 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000005 0.002197 -0.000001 Ang= 0.25 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=164758057. 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) = -500.490276890 A.U. after 12 cycles NFock= 12 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 0.000069100 0.000079986 -0.000036072 2 6 -0.000053173 -0.000023359 0.000090467 3 6 -0.000053621 0.000023074 0.000090429 4 6 0.000069374 -0.000079710 -0.000036042 5 1 -0.000024787 0.000015259 0.000009747 6 1 0.000041906 0.000015315 0.000016476 7 1 -0.000024743 -0.000015236 0.000009644 8 1 0.000041875 -0.000015337 0.000016421 9 6 0.000092142 0.000198070 -0.000087307 10 6 0.000092754 -0.000197980 -0.000088056 11 1 0.000002597 -0.000012758 -0.000034551 12 1 0.000002549 0.000012741 -0.000034556 13 6 -0.000114121 0.000066719 -0.000098828 14 1 0.000005618 0.000015937 -0.000026716 15 6 -0.000114296 -0.000066613 -0.000098842 16 1 0.000005456 -0.000016015 -0.000026651 17 8 -0.000055390 -0.000158536 0.000188174 18 8 -0.000054520 0.000158658 0.000187977 19 1 -0.000048413 -0.000072446 0.000104779 20 1 -0.000048385 0.000072414 0.000104850 21 6 0.000012891 -0.000000241 0.000306002 22 1 0.000162871 0.000000054 -0.000376479 23 1 -0.000007682 0.000000006 -0.000180867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376479 RMS 0.000099542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371353 RMS 0.000069780 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23517 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37481 0.38794 0.39111 Eigenvalues --- 0.41534 0.41726 0.43839 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.56183 0.56183 0.17439 -0.17438 -0.15275 D69 R14 D28 D53 D40 1 0.15274 -0.12458 0.11762 -0.11761 0.11190 RFO step: Lambda0=2.234285730D-07 Lambda=-1.56462657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942027 RMS(Int)= 0.00175915 Iteration 2 RMS(Cart)= 0.00212125 RMS(Int)= 0.00049850 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86290 -0.00005 0.00000 -0.00013 -0.00002 2.86288 R2 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R3 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R4 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R5 4.36361 0.00002 0.00000 -0.00323 -0.00327 4.36034 R6 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R7 2.61400 -0.00015 0.00000 0.00001 -0.00007 2.61393 R8 2.86290 -0.00005 0.00000 -0.00015 -0.00003 2.86286 R9 4.36359 0.00002 0.00000 -0.00282 -0.00286 4.36073 R10 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R11 2.61401 -0.00015 0.00000 -0.00002 -0.00009 2.61391 R12 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R13 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R14 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R15 2.62576 0.00005 0.00000 0.00006 0.00009 2.62585 R16 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R17 2.62577 0.00005 0.00000 0.00000 0.00004 2.62580 R18 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04301 R19 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R20 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R21 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R22 2.69052 -0.00011 0.00000 -0.00270 -0.00279 2.68774 R23 2.69053 -0.00011 0.00000 -0.00273 -0.00282 2.68771 R24 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R25 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 A1 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A2 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A3 1.88584 -0.00003 0.00000 0.00002 0.00003 1.88588 A4 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A5 1.90481 0.00000 0.00000 0.00031 0.00030 1.90510 A6 1.83819 0.00001 0.00000 -0.00008 -0.00009 1.83811 A7 1.63924 -0.00007 0.00000 0.00222 0.00206 1.64129 A8 2.02420 0.00000 0.00000 -0.00092 -0.00077 2.02343 A9 2.10388 -0.00002 0.00000 0.00065 0.00062 2.10450 A10 1.73456 0.00000 0.00000 0.00168 0.00171 1.73626 A11 1.70771 0.00006 0.00000 -0.00291 -0.00279 1.70492 A12 2.07729 0.00002 0.00000 -0.00009 -0.00019 2.07709 A13 1.63925 -0.00007 0.00000 0.00212 0.00195 1.64120 A14 2.02420 0.00000 0.00000 -0.00091 -0.00076 2.02344 A15 2.10388 -0.00002 0.00000 0.00072 0.00068 2.10456 A16 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A17 1.70772 0.00006 0.00000 -0.00301 -0.00289 1.70483 A18 2.07729 0.00002 0.00000 -0.00008 -0.00019 2.07710 A19 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A20 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A21 1.90481 0.00000 0.00000 0.00031 0.00029 1.90510 A22 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A23 1.88584 -0.00003 0.00000 0.00005 0.00006 1.88590 A24 1.83820 0.00001 0.00000 -0.00010 -0.00010 1.83809 A25 1.86762 0.00000 0.00000 0.00015 0.00017 1.86779 A26 1.80919 0.00017 0.00000 -0.00679 -0.00626 1.80293 A27 1.54714 -0.00014 0.00000 -0.00093 -0.00104 1.54609 A28 1.90699 -0.00006 0.00000 -0.00074 -0.00163 1.90536 A29 2.21752 0.00009 0.00000 0.00082 0.00106 2.21857 A30 2.01745 -0.00004 0.00000 0.00403 0.00450 2.02195 A31 1.86762 0.00000 0.00000 0.00005 0.00007 1.86769 A32 1.80919 0.00017 0.00000 -0.00680 -0.00627 1.80293 A33 1.54714 -0.00014 0.00000 -0.00108 -0.00119 1.54595 A34 1.90699 -0.00006 0.00000 -0.00070 -0.00160 1.90539 A35 2.21751 0.00009 0.00000 0.00089 0.00113 2.21864 A36 2.01745 -0.00004 0.00000 0.00408 0.00454 2.02199 A37 2.09677 -0.00003 0.00000 0.00039 0.00034 2.09711 A38 2.06883 0.00000 0.00000 -0.00015 -0.00007 2.06877 A39 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A40 2.06883 0.00000 0.00000 -0.00018 -0.00009 2.06874 A41 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A42 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A43 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A44 1.86561 0.00011 0.00000 0.00170 -0.00174 1.86387 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A46 1.91528 0.00006 0.00000 -0.00200 -0.00130 1.91398 A47 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A48 1.91528 0.00006 0.00000 -0.00197 -0.00127 1.91401 A49 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.21655 -0.00003 0.00000 0.00122 0.00115 -1.21540 D2 -3.00423 0.00001 0.00000 -0.00165 -0.00169 -3.00591 D3 0.55489 0.00000 0.00000 -0.00071 -0.00074 0.55415 D4 0.95934 -0.00002 0.00000 0.00099 0.00096 0.96030 D5 -0.82833 0.00002 0.00000 -0.00187 -0.00188 -0.83021 D6 2.73078 0.00001 0.00000 -0.00093 -0.00093 2.72984 D7 2.95931 -0.00001 0.00000 0.00080 0.00078 2.96008 D8 1.17163 0.00002 0.00000 -0.00206 -0.00206 1.16957 D9 -1.55244 0.00001 0.00000 -0.00112 -0.00112 -1.55356 D10 0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00018 D11 2.16853 0.00003 0.00000 -0.00051 -0.00049 2.16803 D12 -2.09645 0.00002 0.00000 -0.00047 -0.00045 -2.09690 D13 -2.16849 -0.00003 0.00000 0.00010 0.00009 -2.16840 D14 0.00002 0.00000 0.00000 -0.00021 -0.00021 -0.00019 D15 2.01823 0.00000 0.00000 -0.00017 -0.00016 2.01806 D16 2.09648 -0.00002 0.00000 0.00005 0.00003 2.09651 D17 -2.01819 0.00000 0.00000 -0.00026 -0.00027 -2.01846 D18 0.00002 0.00000 0.00000 -0.00022 -0.00022 -0.00021 D19 1.12919 0.00001 0.00000 -0.00078 -0.00068 1.12851 D20 -3.13943 0.00003 0.00000 -0.00464 -0.00526 3.13849 D21 -1.11427 -0.00003 0.00000 -0.00134 -0.00145 -1.11572 D22 -3.10933 0.00000 0.00000 -0.00096 -0.00073 -3.11006 D23 -1.09476 0.00002 0.00000 -0.00482 -0.00532 -1.10008 D24 0.93041 -0.00004 0.00000 -0.00152 -0.00151 0.92890 D25 -0.99273 0.00003 0.00000 -0.00142 -0.00127 -0.99400 D26 1.02183 0.00005 0.00000 -0.00528 -0.00585 1.01598 D27 3.04700 -0.00001 0.00000 -0.00198 -0.00204 3.04496 D28 -0.58571 0.00000 0.00000 0.00093 0.00092 -0.58479 D29 2.80338 0.00002 0.00000 -0.00231 -0.00227 2.80111 D30 1.14725 -0.00004 0.00000 0.00191 0.00177 1.14902 D31 -1.74684 -0.00003 0.00000 -0.00133 -0.00142 -1.74826 D32 2.98587 0.00000 0.00000 0.00208 0.00202 2.98789 D33 0.09178 0.00001 0.00000 -0.00116 -0.00117 0.09061 D34 1.21654 0.00003 0.00000 -0.00106 -0.00100 1.21554 D35 -0.95936 0.00002 0.00000 -0.00084 -0.00080 -0.96016 D36 -2.95932 0.00001 0.00000 -0.00064 -0.00061 -2.95994 D37 3.00421 -0.00001 0.00000 0.00177 0.00181 3.00602 D38 0.82832 -0.00002 0.00000 0.00200 0.00200 0.83032 D39 -1.17165 -0.00002 0.00000 0.00219 0.00219 -1.16945 D40 -0.55491 0.00000 0.00000 0.00104 0.00107 -0.55384 D41 -2.73081 -0.00001 0.00000 0.00126 0.00126 -2.72954 D42 1.55241 -0.00001 0.00000 0.00146 0.00145 1.55387 D43 -1.12919 -0.00001 0.00000 0.00089 0.00079 -1.12841 D44 3.13942 -0.00003 0.00000 0.00475 0.00538 -3.13838 D45 1.11426 0.00003 0.00000 0.00145 0.00156 1.11582 D46 3.10932 0.00000 0.00000 0.00108 0.00085 3.11017 D47 1.09475 -0.00002 0.00000 0.00494 0.00545 1.10020 D48 -0.93041 0.00004 0.00000 0.00164 0.00163 -0.92878 D49 0.99272 -0.00003 0.00000 0.00156 0.00140 0.99413 D50 -1.02185 -0.00005 0.00000 0.00542 0.00600 -1.01585 D51 -3.04701 0.00001 0.00000 0.00212 0.00218 -3.04483 D52 -2.80337 -0.00002 0.00000 0.00219 0.00215 -2.80122 D53 0.58572 0.00000 0.00000 -0.00107 -0.00106 0.58466 D54 1.74684 0.00003 0.00000 0.00138 0.00147 1.74831 D55 -1.14726 0.00004 0.00000 -0.00188 -0.00174 -1.14899 D56 -0.09178 -0.00001 0.00000 0.00125 0.00127 -0.09052 D57 -2.98588 0.00000 0.00000 -0.00201 -0.00194 -2.98782 D58 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D59 1.94817 0.00018 0.00000 -0.00826 -0.00804 1.94013 D60 -1.77209 0.00014 0.00000 0.00091 0.00093 -1.77117 D61 -1.94815 -0.00018 0.00000 0.00806 0.00783 -1.94032 D62 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D63 2.56293 -0.00003 0.00000 0.00905 0.00884 2.57177 D64 1.77209 -0.00014 0.00000 -0.00083 -0.00084 1.77125 D65 -2.56293 0.00003 0.00000 -0.00901 -0.00880 -2.57173 D66 -0.00001 0.00000 0.00000 0.00017 0.00017 0.00016 D67 -1.97707 -0.00013 0.00000 -0.08258 -0.08242 -2.05948 D68 0.00936 -0.00006 0.00000 -0.08604 -0.08594 -0.07658 D69 2.64581 -0.00005 0.00000 -0.07925 -0.07933 2.56647 D70 1.97705 0.00013 0.00000 0.08267 0.08251 2.05956 D71 -0.00938 0.00007 0.00000 0.08624 0.08614 0.07676 D72 -2.64581 0.00005 0.00000 0.07918 0.07926 -2.56655 D73 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D74 2.89498 -0.00002 0.00000 0.00324 0.00319 2.89817 D75 -2.89498 0.00002 0.00000 -0.00321 -0.00316 -2.89814 D76 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.01500 -0.00010 0.00000 -0.13787 -0.13777 -0.12278 D78 -2.06901 -0.00016 0.00000 -0.13466 -0.13424 -2.20325 D79 2.09942 -0.00019 0.00000 -0.13388 -0.13426 1.96516 D80 -0.01499 0.00010 0.00000 0.13779 0.13770 0.12271 D81 2.06902 0.00016 0.00000 0.13457 0.13415 2.20317 D82 -2.09941 0.00019 0.00000 0.13381 0.13419 -1.96523 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300885 0.001800 NO RMS Displacement 0.039306 0.001200 NO Predicted change in Energy=-9.004900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116783 -0.778866 -0.594169 2 6 0 -1.094093 -1.366290 0.356713 3 6 0 -1.094172 1.366353 0.356945 4 6 0 -2.116727 0.779046 -0.594141 5 1 0 -1.961923 -1.172151 -1.607942 6 1 0 -3.109573 -1.139336 -0.291558 7 1 0 -1.961648 1.172366 -1.607869 8 1 0 -3.109556 1.139571 -0.291719 9 6 0 0.712374 -0.691097 -0.910111 10 6 0 0.712490 0.691205 -0.910003 11 1 0 -0.958009 2.445376 0.302822 12 1 0 -0.957951 -2.445308 0.302442 13 6 0 -0.758229 0.705590 1.524781 14 1 0 -0.286621 1.246087 2.341868 15 6 0 -0.758201 -0.705708 1.524679 16 1 0 -0.286576 -1.246310 2.341686 17 8 0 1.803215 1.147351 -0.179933 18 8 0 1.803136 -1.147511 -0.180214 19 1 0 0.367814 -1.343369 -1.700453 20 1 0 0.367935 1.343716 -1.700143 21 6 0 2.554210 -0.000161 0.197066 22 1 0 2.707661 -0.000284 1.281986 23 1 0 3.526723 -0.000132 -0.323333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514972 0.000000 3 C 2.559749 2.732643 0.000000 4 C 1.557912 2.559759 1.514963 0.000000 5 H 1.098358 2.156546 3.325324 2.204298 0.000000 6 H 1.098701 2.129301 3.280377 2.181167 1.746724 7 H 2.204305 3.325208 2.156534 1.098360 2.344517 8 H 2.181163 3.280532 2.129312 1.098703 2.897165 9 C 2.848096 2.307391 3.016975 3.203899 2.805395 10 C 3.204004 3.016885 2.307599 2.848149 3.333422 11 H 3.541621 3.814475 1.088926 2.218969 4.212525 12 H 2.218971 1.088926 3.814484 3.541621 2.505685 13 C 2.922195 2.402055 1.383223 2.518082 3.845613 14 H 4.008770 3.378958 2.146281 3.491068 4.924989 15 C 2.518058 1.383234 2.402065 2.922239 3.388190 16 H 3.491047 2.146298 3.378967 4.008815 4.290903 17 O 4.387287 3.873083 2.954835 3.958934 4.647103 18 O 3.958917 2.954673 3.873300 4.387286 4.026746 19 H 2.777724 2.523813 3.703091 3.449857 2.337851 20 H 3.449979 3.703014 2.523862 2.777704 3.430208 21 C 4.801105 3.898963 3.899181 4.801127 5.002707 22 H 5.234636 4.144326 4.144555 5.234685 5.615156 23 H 5.703414 4.866291 4.866490 5.703418 5.757524 6 7 8 9 10 6 H 0.000000 7 H 2.897304 0.000000 8 H 2.278907 1.746717 0.000000 9 C 3.897538 3.333130 4.282628 0.000000 10 C 4.282700 2.805272 3.897608 1.382302 0.000000 11 H 4.222875 2.505710 2.586071 3.754843 2.708990 12 H 2.586092 4.212394 4.223007 2.708787 3.754745 13 C 3.497378 3.388155 3.002790 3.168928 2.844538 14 H 4.538086 4.290871 3.862135 3.914849 3.446851 15 C 3.002615 3.845556 3.497603 2.844469 3.168907 16 H 3.861959 4.924921 4.538333 3.446788 3.914790 17 O 5.420044 4.026639 4.914049 2.258979 1.389515 18 O 4.913978 4.646895 5.420122 1.389542 2.258977 19 H 3.757504 3.429853 4.499070 1.081120 2.209775 20 H 4.499191 2.337698 3.757430 2.209808 1.081115 21 C 5.797837 5.002558 5.797944 2.257343 2.257326 22 H 6.133000 5.615053 6.133175 3.043631 3.043629 23 H 6.733440 5.757343 6.733507 2.956738 2.956693 11 12 13 14 15 11 H 0.000000 12 H 4.890684 0.000000 13 C 2.135404 3.385581 0.000000 14 H 2.459017 4.270402 1.087282 0.000000 15 C 3.385585 2.135409 1.411297 2.167876 0.000000 16 H 4.270402 2.459036 2.167880 2.492396 1.087282 17 O 3.089058 4.556745 3.108408 3.276682 3.591710 18 O 4.556982 3.088825 3.591878 4.056759 3.108424 19 H 4.486146 2.642634 3.983509 4.844990 3.475054 20 H 2.642659 4.486092 3.474994 4.095831 3.983440 21 C 4.281065 4.280786 3.637742 3.771423 3.637639 22 H 4.514106 4.513797 3.545364 3.412113 3.545239 23 H 5.146396 5.146142 4.719574 4.816425 4.719486 16 17 18 19 20 16 H 0.000000 17 O 4.056526 0.000000 18 O 3.276682 2.294862 0.000000 19 H 4.095917 3.252083 2.099913 0.000000 20 H 4.844894 2.099911 3.252107 2.687085 0.000000 21 C 3.771253 1.422289 1.422275 3.191413 3.191427 22 H 3.411891 2.066954 2.066961 4.021655 4.021660 23 H 4.816278 2.075515 2.075503 3.698574 3.698577 21 22 23 21 C 0.000000 22 H 1.095719 0.000000 23 H 1.102994 1.802196 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 -2.083504 -0.779083 -0.700740 2 6 0 -1.099582 -1.366303 0.290325 3 6 0 -1.099830 1.366340 0.290150 4 6 0 -2.083540 0.778829 -0.700939 5 1 0 -1.888246 -1.172506 -1.707460 6 1 0 -3.087569 -1.139573 -0.437977 7 1 0 -1.888111 1.172012 -1.707722 8 1 0 -3.087679 1.139334 -0.438474 9 6 0 0.756010 -0.691179 -0.903423 10 6 0 0.756042 0.691123 -0.903514 11 1 0 -0.961676 2.445363 0.241350 12 1 0 -0.961319 -2.445321 0.241695 13 6 0 -0.810770 0.705767 1.470571 14 1 0 -0.372211 1.246413 2.305766 15 6 0 -0.810655 -0.705530 1.470679 16 1 0 -0.372014 -1.245983 2.305954 17 8 0 1.816704 1.147445 -0.130522 18 8 0 1.816771 -1.147417 -0.130467 19 1 0 0.443337 -1.343588 -1.706803 20 1 0 0.443289 1.343498 -1.706884 21 6 0 2.552107 0.000036 0.276347 22 1 0 2.662094 0.000080 1.366531 23 1 0 3.544632 0.000051 -0.204786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399533 0.9975050 0.9284110 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 648.5646086804 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000521 -0.000015 Ang= 0.06 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=164758057. 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) = -500.490424347 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000208071 0.000071351 -0.000066396 2 6 -0.000021127 -0.000049682 0.000143132 3 6 -0.000016758 0.000051559 0.000140008 4 6 0.000204813 -0.000072413 -0.000066345 5 1 0.000008191 0.000021411 0.000005629 6 1 0.000005654 -0.000023909 0.000033181 7 1 0.000008030 -0.000021522 0.000006032 8 1 0.000006010 0.000024023 0.000033250 9 6 -0.000117223 -0.000040697 -0.000592487 10 6 -0.000127733 0.000040831 -0.000587660 11 1 0.000035021 -0.000012473 -0.000011833 12 1 0.000036245 0.000012786 -0.000012497 13 6 -0.000107975 0.000186638 -0.000135853 14 1 0.000133606 -0.000004223 -0.000061643 15 6 -0.000106962 -0.000187882 -0.000138747 16 1 0.000134491 0.000004479 -0.000061999 17 8 0.000184813 0.000467803 0.000787993 18 8 0.000176714 -0.000469878 0.000788344 19 1 -0.000194319 0.000017495 0.000082070 20 1 -0.000193044 -0.000017850 0.000080548 21 6 0.000053260 0.000002076 0.000166227 22 1 -0.000088289 -0.000000243 -0.000217069 23 1 -0.000221488 0.000000323 -0.000313884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788344 RMS 0.000213040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440890 RMS 0.000106629 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07504 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10656 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32719 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41532 0.41664 0.43837 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.56173 0.56172 0.17479 -0.17477 -0.15236 D69 R14 D28 D53 D40 1 0.15235 -0.12434 0.11766 -0.11766 0.11196 RFO step: Lambda0=5.395679809D-09 Lambda=-4.49392766D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05898269 RMS(Int)= 0.03248069 Iteration 2 RMS(Cart)= 0.04398974 RMS(Int)= 0.00454653 Iteration 3 RMS(Cart)= 0.00269203 RMS(Int)= 0.00386130 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86288 -0.00010 0.00000 -0.00088 0.00000 2.86289 R2 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R3 2.07560 -0.00001 0.00000 0.00019 0.00019 2.07578 R4 2.07624 0.00001 0.00000 0.00014 0.00014 2.07639 R5 4.36034 -0.00028 0.00000 -0.01873 -0.01912 4.34121 R6 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05790 R7 2.61393 -0.00016 0.00000 -0.00130 -0.00176 2.61217 R8 2.86286 -0.00010 0.00000 -0.00074 0.00015 2.86301 R9 4.36073 -0.00028 0.00000 -0.02207 -0.02245 4.33828 R10 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R11 2.61391 -0.00016 0.00000 -0.00110 -0.00156 2.61235 R12 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R13 2.07625 0.00001 0.00000 0.00011 0.00011 2.07636 R14 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R15 2.62585 0.00044 0.00000 0.00693 0.00717 2.63302 R16 2.04302 -0.00001 0.00000 0.00125 0.00125 2.04427 R17 2.62580 0.00044 0.00000 0.00738 0.00765 2.63345 R18 2.04301 -0.00001 0.00000 0.00132 0.00132 2.04434 R19 2.05467 0.00001 0.00000 -0.00085 -0.00085 2.05382 R20 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R21 2.05466 0.00001 0.00000 -0.00084 -0.00084 2.05383 R22 2.68774 0.00007 0.00000 -0.00509 -0.00572 2.68202 R23 2.68771 0.00007 0.00000 -0.00483 -0.00548 2.68222 R24 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 R25 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 A1 1.96894 0.00003 0.00000 -0.00016 -0.00044 1.96850 A2 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92234 A3 1.88588 -0.00004 0.00000 0.00078 0.00086 1.88674 A4 1.93701 -0.00001 0.00000 -0.00015 0.00010 1.93711 A5 1.90510 0.00000 0.00000 0.00077 0.00068 1.90578 A6 1.83811 0.00001 0.00000 -0.00006 -0.00011 1.83800 A7 1.64129 -0.00005 0.00000 0.00580 0.00456 1.64585 A8 2.02343 0.00004 0.00000 -0.00021 0.00089 2.02432 A9 2.10450 -0.00001 0.00000 0.00333 0.00298 2.10748 A10 1.73626 0.00000 0.00000 0.00068 0.00096 1.73723 A11 1.70492 -0.00004 0.00000 -0.01173 -0.01093 1.69400 A12 2.07709 0.00001 0.00000 -0.00071 -0.00143 2.07566 A13 1.64120 -0.00005 0.00000 0.00645 0.00521 1.64641 A14 2.02344 0.00004 0.00000 -0.00033 0.00077 2.02421 A15 2.10456 -0.00001 0.00000 0.00294 0.00260 2.10716 A16 1.73628 0.00000 0.00000 0.00070 0.00098 1.73726 A17 1.70483 -0.00004 0.00000 -0.01096 -0.01016 1.69467 A18 2.07710 0.00001 0.00000 -0.00082 -0.00154 2.07556 A19 1.96894 0.00003 0.00000 -0.00016 -0.00045 1.96849 A20 1.93701 -0.00001 0.00000 -0.00021 0.00005 1.93706 A21 1.90510 0.00000 0.00000 0.00084 0.00075 1.90584 A22 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92234 A23 1.88590 -0.00004 0.00000 0.00066 0.00075 1.88665 A24 1.83809 0.00001 0.00000 0.00004 0.00000 1.83809 A25 1.86779 0.00001 0.00000 0.00057 0.00084 1.86863 A26 1.80293 -0.00019 0.00000 -0.03051 -0.02611 1.77682 A27 1.54609 -0.00002 0.00000 -0.00254 -0.00303 1.54307 A28 1.90536 0.00006 0.00000 -0.00515 -0.01216 1.89320 A29 2.21857 -0.00001 0.00000 0.00411 0.00550 2.22408 A30 2.02195 0.00006 0.00000 0.01846 0.02201 2.04396 A31 1.86769 0.00001 0.00000 0.00142 0.00169 1.86938 A32 1.80293 -0.00019 0.00000 -0.03034 -0.02592 1.77701 A33 1.54595 -0.00002 0.00000 -0.00141 -0.00191 1.54405 A34 1.90539 0.00005 0.00000 -0.00544 -0.01242 1.89297 A35 2.21864 -0.00001 0.00000 0.00350 0.00490 2.22354 A36 2.02199 0.00006 0.00000 0.01813 0.02169 2.04368 A37 2.09711 -0.00003 0.00000 -0.00004 -0.00033 2.09679 A38 2.06877 0.00002 0.00000 -0.00020 0.00042 2.06919 A39 2.09111 0.00001 0.00000 -0.00050 -0.00091 2.09020 A40 2.06874 0.00002 0.00000 0.00001 0.00063 2.06937 A41 2.09713 -0.00003 0.00000 -0.00012 -0.00041 2.09672 A42 2.09112 0.00001 0.00000 -0.00056 -0.00097 2.09015 A43 1.86386 -0.00027 0.00000 -0.01867 -0.04446 1.81941 A44 1.86387 -0.00027 0.00000 -0.01875 -0.04461 1.81926 A45 1.87727 0.00041 0.00000 -0.00748 -0.02885 1.84843 A46 1.91398 -0.00014 0.00000 -0.00583 0.00015 1.91413 A47 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A48 1.91401 -0.00014 0.00000 -0.00609 -0.00010 1.91391 A49 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A50 1.92163 0.00022 0.00000 0.00793 0.00762 1.92925 D1 -1.21540 -0.00001 0.00000 0.00368 0.00333 -1.21207 D2 -3.00591 0.00002 0.00000 -0.00003 -0.00027 -3.00618 D3 0.55415 -0.00008 0.00000 -0.00592 -0.00615 0.54799 D4 0.96030 0.00001 0.00000 0.00251 0.00235 0.96265 D5 -0.83021 0.00003 0.00000 -0.00120 -0.00125 -0.83146 D6 2.72984 -0.00007 0.00000 -0.00708 -0.00713 2.72271 D7 2.96008 0.00001 0.00000 0.00228 0.00217 2.96225 D8 1.16957 0.00003 0.00000 -0.00143 -0.00144 1.16813 D9 -1.55356 -0.00007 0.00000 -0.00731 -0.00732 -1.56088 D10 -0.00018 0.00000 0.00000 0.00104 0.00104 0.00086 D11 2.16803 0.00002 0.00000 -0.00069 -0.00060 2.16744 D12 -2.09690 0.00003 0.00000 -0.00026 -0.00013 -2.09703 D13 -2.16840 -0.00002 0.00000 0.00274 0.00265 -2.16576 D14 -0.00019 0.00000 0.00000 0.00101 0.00101 0.00082 D15 2.01806 0.00001 0.00000 0.00143 0.00147 2.01954 D16 2.09651 -0.00003 0.00000 0.00245 0.00232 2.09883 D17 -2.01846 -0.00001 0.00000 0.00072 0.00068 -2.01778 D18 -0.00021 0.00000 0.00000 0.00114 0.00114 0.00094 D19 1.12851 -0.00002 0.00000 -0.00264 -0.00195 1.12656 D20 3.13849 -0.00004 0.00000 -0.02189 -0.02661 3.11188 D21 -1.11572 0.00000 0.00000 -0.00620 -0.00688 -1.12259 D22 -3.11006 0.00001 0.00000 -0.00145 0.00016 -3.10990 D23 -1.10008 -0.00001 0.00000 -0.02070 -0.02450 -1.12459 D24 0.92890 0.00002 0.00000 -0.00501 -0.00477 0.92413 D25 -0.99400 0.00000 0.00000 -0.00526 -0.00408 -0.99808 D26 1.01598 -0.00002 0.00000 -0.02452 -0.02875 0.98724 D27 3.04496 0.00002 0.00000 -0.00883 -0.00901 3.03595 D28 -0.58479 0.00009 0.00000 0.00586 0.00581 -0.57898 D29 2.80111 0.00013 0.00000 0.00902 0.00936 2.81048 D30 1.14902 0.00001 0.00000 0.00622 0.00510 1.15412 D31 -1.74826 0.00005 0.00000 0.00938 0.00865 -1.73961 D32 2.98789 -0.00002 0.00000 -0.00036 -0.00083 2.98707 D33 0.09061 0.00003 0.00000 0.00280 0.00273 0.09334 D34 1.21554 0.00000 0.00000 -0.00427 -0.00392 1.21162 D35 -0.96016 -0.00001 0.00000 -0.00303 -0.00287 -0.96303 D36 -2.95994 -0.00001 0.00000 -0.00287 -0.00275 -2.96268 D37 3.00602 -0.00002 0.00000 -0.00022 0.00002 3.00604 D38 0.83032 -0.00003 0.00000 0.00102 0.00107 0.83139 D39 -1.16945 -0.00003 0.00000 0.00118 0.00119 -1.16826 D40 -0.55384 0.00008 0.00000 0.00409 0.00433 -0.54952 D41 -2.72954 0.00007 0.00000 0.00533 0.00537 -2.72417 D42 1.55387 0.00007 0.00000 0.00549 0.00550 1.55936 D43 -1.12841 0.00002 0.00000 0.00202 0.00133 -1.12708 D44 -3.13838 0.00004 0.00000 0.02117 0.02588 -3.11250 D45 1.11582 0.00000 0.00000 0.00553 0.00621 1.12203 D46 3.11017 -0.00001 0.00000 0.00080 -0.00081 3.10937 D47 1.10020 0.00002 0.00000 0.01995 0.02375 1.12395 D48 -0.92878 -0.00002 0.00000 0.00431 0.00407 -0.92471 D49 0.99413 0.00000 0.00000 0.00451 0.00333 0.99746 D50 -1.01585 0.00002 0.00000 0.02367 0.02789 -0.98796 D51 -3.04483 -0.00002 0.00000 0.00802 0.00821 -3.03662 D52 -2.80122 -0.00013 0.00000 -0.00829 -0.00864 -2.80986 D53 0.58466 -0.00009 0.00000 -0.00483 -0.00478 0.57988 D54 1.74831 -0.00005 0.00000 -0.00982 -0.00909 1.73922 D55 -1.14899 -0.00001 0.00000 -0.00636 -0.00523 -1.15423 D56 -0.09052 -0.00003 0.00000 -0.00370 -0.00363 -0.09415 D57 -2.98782 0.00002 0.00000 -0.00024 0.00023 -2.98759 D58 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00036 D59 1.94013 -0.00019 0.00000 -0.03644 -0.03416 1.90597 D60 -1.77117 0.00002 0.00000 -0.00049 -0.00072 -1.77188 D61 -1.94032 0.00019 0.00000 0.03780 0.03553 -1.90479 D62 -0.00011 0.00000 0.00000 0.00092 0.00093 0.00081 D63 2.57177 0.00021 0.00000 0.03687 0.03437 2.60615 D64 1.77125 -0.00002 0.00000 -0.00057 -0.00034 1.77091 D65 -2.57173 -0.00021 0.00000 -0.03745 -0.03494 -2.60667 D66 0.00016 0.00000 0.00000 -0.00150 -0.00150 -0.00134 D67 -2.05948 -0.00001 0.00000 -0.21966 -0.21626 -2.27575 D68 -0.07658 -0.00007 0.00000 -0.23586 -0.23220 -0.30878 D69 2.56647 0.00009 0.00000 -0.20644 -0.20507 2.36140 D70 2.05956 0.00001 0.00000 0.21915 0.21577 2.27533 D71 0.07676 0.00007 0.00000 0.23441 0.23077 0.30753 D72 -2.56655 -0.00009 0.00000 0.20721 0.20589 -2.36066 D73 0.00003 0.00000 0.00000 -0.00034 -0.00034 -0.00031 D74 2.89817 -0.00005 0.00000 -0.00342 -0.00380 2.89437 D75 -2.89814 0.00005 0.00000 0.00305 0.00342 -2.89472 D76 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D77 -0.12278 -0.00014 0.00000 -0.37693 -0.37481 -0.49758 D78 -2.20325 -0.00014 0.00000 -0.36195 -0.35826 -2.56151 D79 1.96516 -0.00021 0.00000 -0.37157 -0.37433 1.59083 D80 0.12271 0.00015 0.00000 0.37747 0.37535 0.49806 D81 2.20317 0.00014 0.00000 0.36266 0.35896 2.56213 D82 -1.96523 0.00021 0.00000 0.37211 0.37487 -1.59036 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684140 0.001800 NO RMS Displacement 0.100221 0.001200 NO Predicted change in Energy=-4.768624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110926 -0.779310 -0.624801 2 6 0 -1.123552 -1.366371 0.362923 3 6 0 -1.122469 1.366016 0.362786 4 6 0 -2.110819 0.779557 -0.624419 5 1 0 -1.917460 -1.172514 -1.632060 6 1 0 -3.114306 -1.140537 -0.360124 7 1 0 -1.918121 1.173176 -1.631655 8 1 0 -3.113867 1.140849 -0.358634 9 6 0 0.726059 -0.691430 -0.820654 10 6 0 0.725541 0.691501 -0.820518 11 1 0 -0.983541 2.445048 0.314758 12 1 0 -0.984757 -2.445404 0.314664 13 6 0 -0.822556 0.705062 1.539311 14 1 0 -0.372617 1.244349 2.368727 15 6 0 -0.822952 -0.705538 1.539231 16 1 0 -0.373271 -1.245128 2.368599 17 8 0 1.764418 1.133056 -0.003339 18 8 0 1.764351 -1.132595 -0.002911 19 1 0 0.416096 -1.348969 -1.621789 20 1 0 0.416022 1.348528 -1.622291 21 6 0 2.608944 0.000299 0.130628 22 1 0 3.069692 0.000346 1.120563 23 1 0 3.385587 0.000145 -0.659596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514974 0.000000 3 C 2.560235 2.732387 0.000000 4 C 1.558867 2.560185 1.515039 0.000000 5 H 1.098457 2.155882 3.324990 2.205291 0.000000 6 H 1.098777 2.130001 3.282198 2.182567 1.746792 7 H 2.205251 3.325505 2.155933 1.098451 2.345690 8 H 2.182600 3.281485 2.129980 1.098762 2.899077 9 C 2.845095 2.297272 3.008433 3.201591 2.806780 10 C 3.201115 3.009072 2.295718 2.844494 3.334457 11 H 3.542634 3.814294 1.088999 2.219610 4.212963 12 H 2.219621 1.088993 3.814210 3.542635 2.505976 13 C 2.923463 2.401108 1.382396 2.519305 3.844697 14 H 4.009753 3.376834 2.144966 3.492320 4.922810 15 C 2.519396 1.382303 2.401056 2.923267 3.387197 16 H 3.492402 2.144844 3.376782 4.009560 4.288946 17 O 4.365965 3.836880 2.919320 3.940579 4.639462 18 O 3.940727 2.920354 3.835429 4.365723 4.026345 19 H 2.775669 2.511951 3.698224 3.451183 2.340240 20 H 3.450818 3.698924 2.511532 2.775680 3.435241 21 C 4.843102 3.981616 3.980266 4.842881 4.997088 22 H 5.522043 4.474955 4.473644 5.521759 5.815859 23 H 5.551614 4.821332 4.820107 5.551504 5.517528 6 7 8 9 10 6 H 0.000000 7 H 2.898434 0.000000 8 H 2.281386 1.746835 0.000000 9 C 3.893866 3.335591 4.279689 0.000000 10 C 4.279340 2.806939 3.893110 1.382932 0.000000 11 H 4.225168 2.505918 2.587022 3.748251 2.699026 12 H 2.587082 4.213484 4.224647 2.700419 3.748858 13 C 3.502315 3.387392 3.007027 3.149259 2.822336 14 H 4.544356 4.289138 3.868289 3.889278 3.418023 15 C 3.007836 3.844930 3.501332 2.822887 3.149281 16 H 3.869127 4.923087 4.543297 3.418544 3.889523 17 O 5.394300 4.026676 4.891212 2.252764 1.393563 18 O 4.891724 4.640042 5.393709 1.393334 2.252762 19 H 3.754861 3.436551 4.500598 1.081782 2.213890 20 H 4.500192 2.340739 3.755006 2.213634 1.081816 21 C 5.856444 4.997559 5.855834 2.220063 2.220280 22 H 6.460332 5.816229 6.459502 3.120816 3.120983 23 H 6.606016 5.518172 6.605655 2.752690 2.753128 11 12 13 14 15 11 H 0.000000 12 H 4.890452 0.000000 13 C 2.133776 3.384007 0.000000 14 H 2.456358 4.267103 1.086833 0.000000 15 C 3.383980 2.133748 1.410600 2.166316 0.000000 16 H 4.267094 2.456263 2.166290 2.489477 1.086840 17 O 3.061664 4.523767 3.042266 3.194683 3.529084 18 O 4.522317 3.062992 3.528104 3.980096 3.042157 19 H 4.483722 2.629526 3.968104 4.824063 3.455618 20 H 2.629314 4.484183 3.455988 4.069525 3.968560 21 C 4.349327 4.350864 3.775747 3.930198 3.776279 22 H 4.801520 4.803095 3.977634 3.867164 3.978221 23 H 5.100607 5.101941 4.800059 4.984264 4.800483 16 17 18 19 20 16 H 0.000000 17 O 3.981402 0.000000 18 O 3.194707 2.265651 0.000000 19 H 4.069039 3.255426 2.117871 0.000000 20 H 4.824649 2.117926 3.255204 2.697497 0.000000 21 C 3.931057 1.419264 1.419372 3.114493 3.114378 22 H 3.868178 2.061535 2.061471 4.047557 4.047568 23 H 4.984946 2.083831 2.083924 3.400559 3.400476 21 22 23 21 C 0.000000 22 H 1.091907 0.000000 23 H 1.107984 1.807970 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 -2.076616 -0.778633 -0.728845 2 6 0 -1.110884 -1.366309 0.279692 3 6 0 -1.109282 1.366077 0.280751 4 6 0 -2.076222 0.780233 -0.727791 5 1 0 -1.861545 -1.171447 -1.731866 6 1 0 -3.085539 -1.139774 -0.486025 7 1 0 -1.861772 1.174243 -1.730468 8 1 0 -3.084701 1.141611 -0.483546 9 6 0 0.763950 -0.691232 -0.863430 10 6 0 0.763691 0.691700 -0.862712 11 1 0 -0.969147 2.445102 0.236194 12 1 0 -0.971285 -2.445349 0.233974 13 6 0 -0.834938 0.704563 1.463187 14 1 0 -0.402890 1.243409 2.302345 15 6 0 -0.835599 -0.706036 1.462493 16 1 0 -0.404011 -1.246068 2.301134 17 8 0 1.784785 1.132701 -0.023127 18 8 0 1.784281 -1.132950 -0.023674 19 1 0 0.471213 -1.348368 -1.671346 20 1 0 0.471659 1.349128 -1.670692 21 6 0 2.626011 -0.000280 0.128535 22 1 0 3.065303 -0.000745 1.128177 23 1 0 3.419517 -0.000252 -0.644756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696161 0.9967734 0.9246112 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 649.6390745545 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 0.000907 0.000109 Ang= -0.11 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=164758057. 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) = -500.489949420 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000184833 0.000442084 0.000000732 2 6 0.000067313 -0.000232356 -0.000253391 3 6 0.000036371 0.000219425 -0.000221196 4 6 0.000212288 -0.000437503 0.000000256 5 1 0.000029628 0.000121466 0.000093031 6 1 0.000108998 0.000011525 0.000085355 7 1 0.000027762 -0.000120923 0.000091360 8 1 0.000105954 -0.000012490 0.000086651 9 6 -0.002657482 -0.001530984 -0.000527845 10 6 -0.002537315 0.001535242 -0.000559258 11 1 -0.000109585 -0.000019687 -0.000090854 12 1 -0.000122464 0.000016775 -0.000083823 13 6 -0.000238015 0.000152657 0.000330644 14 1 0.000139966 -0.000009954 -0.000041371 15 6 -0.000245452 -0.000143246 0.000364035 16 1 0.000135488 0.000009002 -0.000040102 17 8 0.004625433 0.001903426 -0.001657022 18 8 0.004719601 -0.001891256 -0.001663659 19 1 0.000047811 -0.000015566 -0.000060834 20 1 0.000037870 0.000020580 -0.000049330 21 6 -0.001613005 -0.000020627 0.003245489 22 1 -0.000702475 0.000009106 0.000667506 23 1 -0.002253524 -0.000006693 0.000283627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719601 RMS 0.001177564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378219 RMS 0.000551813 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28337 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36917 0.38790 0.39041 Eigenvalues --- 0.41435 0.41518 0.43834 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 -0.56189 -0.56181 0.17493 -0.17492 0.15533 D69 R14 D28 D53 D40 1 -0.15525 0.12354 -0.11777 0.11777 -0.11201 RFO step: Lambda0=9.525114195D-06 Lambda=-1.68426477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528427 RMS(Int)= 0.00370068 Iteration 2 RMS(Cart)= 0.00444866 RMS(Int)= 0.00122802 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86289 -0.00020 0.00000 -0.00113 -0.00084 2.86205 R2 2.94583 -0.00023 0.00000 -0.00339 -0.00265 2.94318 R3 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R4 2.07639 -0.00008 0.00000 -0.00009 -0.00009 2.07629 R5 4.34121 -0.00020 0.00000 0.01158 0.01147 4.35268 R6 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 R7 2.61217 0.00044 0.00000 0.00097 0.00080 2.61297 R8 2.86301 -0.00021 0.00000 -0.00124 -0.00096 2.86205 R9 4.33828 -0.00021 0.00000 0.01394 0.01383 4.35211 R10 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R11 2.61235 0.00041 0.00000 0.00080 0.00063 2.61298 R12 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R13 2.07636 -0.00008 0.00000 -0.00007 -0.00007 2.07629 R14 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R15 2.63302 0.00238 0.00000 0.00116 0.00121 2.63423 R16 2.04427 0.00004 0.00000 -0.00078 -0.00078 2.04350 R17 2.63345 0.00233 0.00000 0.00071 0.00078 2.63424 R18 2.04434 0.00004 0.00000 -0.00083 -0.00083 2.04351 R19 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R20 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R21 2.05383 0.00002 0.00000 0.00046 0.00046 2.05429 R22 2.68202 -0.00043 0.00000 0.00295 0.00280 2.68482 R23 2.68222 -0.00046 0.00000 0.00272 0.00256 2.68478 R24 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R25 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 A1 1.96850 0.00025 0.00000 0.00114 0.00104 1.96953 A2 1.92234 -0.00004 0.00000 0.00048 0.00051 1.92285 A3 1.88674 -0.00014 0.00000 -0.00118 -0.00115 1.88559 A4 1.93711 -0.00009 0.00000 -0.00056 -0.00048 1.93663 A5 1.90578 -0.00007 0.00000 -0.00023 -0.00026 1.90553 A6 1.83800 0.00008 0.00000 0.00027 0.00025 1.83825 A7 1.64585 -0.00013 0.00000 -0.00257 -0.00298 1.64287 A8 2.02432 0.00012 0.00000 -0.00121 -0.00085 2.02347 A9 2.10748 -0.00026 0.00000 -0.00143 -0.00153 2.10596 A10 1.73723 -0.00005 0.00000 -0.00119 -0.00111 1.73612 A11 1.69400 0.00019 0.00000 0.00455 0.00482 1.69882 A12 2.07566 0.00012 0.00000 0.00221 0.00196 2.07762 A13 1.64641 -0.00013 0.00000 -0.00289 -0.00330 1.64311 A14 2.02421 0.00012 0.00000 -0.00109 -0.00073 2.02348 A15 2.10716 -0.00025 0.00000 -0.00123 -0.00134 2.10583 A16 1.73726 -0.00006 0.00000 -0.00130 -0.00122 1.73604 A17 1.69467 0.00019 0.00000 0.00402 0.00430 1.69897 A18 2.07556 0.00012 0.00000 0.00229 0.00204 2.07761 A19 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A20 1.93706 -0.00009 0.00000 -0.00053 -0.00044 1.93661 A21 1.90584 -0.00008 0.00000 -0.00029 -0.00032 1.90552 A22 1.92234 -0.00004 0.00000 0.00053 0.00056 1.92290 A23 1.88665 -0.00015 0.00000 -0.00117 -0.00113 1.88552 A24 1.83809 0.00009 0.00000 0.00021 0.00020 1.83829 A25 1.86863 -0.00011 0.00000 -0.00055 -0.00047 1.86816 A26 1.77682 0.00025 0.00000 0.00952 0.01089 1.78771 A27 1.54307 0.00031 0.00000 0.00293 0.00273 1.54579 A28 1.89320 -0.00009 0.00000 0.01057 0.00833 1.90153 A29 2.22408 -0.00022 0.00000 -0.00353 -0.00303 2.22105 A30 2.04396 0.00009 0.00000 -0.01381 -0.01263 2.03133 A31 1.86938 -0.00012 0.00000 -0.00119 -0.00110 1.86827 A32 1.77701 0.00024 0.00000 0.00917 0.01056 1.78756 A33 1.54405 0.00030 0.00000 0.00217 0.00196 1.54600 A34 1.89297 -0.00008 0.00000 0.01079 0.00857 1.90154 A35 2.22354 -0.00022 0.00000 -0.00310 -0.00260 2.22095 A36 2.04368 0.00008 0.00000 -0.01356 -0.01238 2.03130 A37 2.09679 -0.00002 0.00000 -0.00010 -0.00019 2.09659 A38 2.06919 0.00001 0.00000 -0.00031 -0.00011 2.06908 A39 2.09020 0.00000 0.00000 0.00004 -0.00010 2.09010 A40 2.06937 0.00000 0.00000 -0.00047 -0.00026 2.06911 A41 2.09672 -0.00001 0.00000 -0.00005 -0.00015 2.09657 A42 2.09015 0.00001 0.00000 0.00009 -0.00005 2.09010 A43 1.81941 -0.00055 0.00000 0.03734 0.02901 1.84842 A44 1.81926 -0.00056 0.00000 0.03753 0.02917 1.84844 A45 1.84843 0.00236 0.00000 0.03148 0.02479 1.87322 A46 1.91413 -0.00013 0.00000 -0.00122 0.00039 1.91452 A47 1.92825 -0.00163 0.00000 -0.01553 -0.01388 1.91437 A48 1.91391 -0.00012 0.00000 -0.00095 0.00065 1.91456 A49 1.92825 -0.00164 0.00000 -0.01557 -0.01391 1.91434 A50 1.92925 0.00119 0.00000 0.00282 0.00267 1.93192 D1 -1.21207 -0.00012 0.00000 -0.00203 -0.00215 -1.21422 D2 -3.00618 -0.00002 0.00000 0.00087 0.00079 -3.00539 D3 0.54799 -0.00003 0.00000 0.00146 0.00139 0.54938 D4 0.96265 -0.00009 0.00000 -0.00157 -0.00163 0.96103 D5 -0.83146 0.00001 0.00000 0.00134 0.00132 -0.83015 D6 2.72271 0.00000 0.00000 0.00193 0.00192 2.72463 D7 2.96225 -0.00009 0.00000 -0.00165 -0.00170 2.96055 D8 1.16813 0.00001 0.00000 0.00125 0.00125 1.16938 D9 -1.56088 0.00000 0.00000 0.00184 0.00185 -1.55903 D10 0.00086 0.00000 0.00000 -0.00035 -0.00035 0.00051 D11 2.16744 0.00006 0.00000 0.00080 0.00083 2.16827 D12 -2.09703 0.00007 0.00000 0.00058 0.00062 -2.09641 D13 -2.16576 -0.00006 0.00000 -0.00140 -0.00143 -2.16719 D14 0.00082 0.00000 0.00000 -0.00025 -0.00025 0.00057 D15 2.01954 0.00001 0.00000 -0.00047 -0.00046 2.01908 D16 2.09883 -0.00007 0.00000 -0.00127 -0.00131 2.09751 D17 -2.01778 -0.00001 0.00000 -0.00012 -0.00013 -2.01791 D18 0.00094 0.00000 0.00000 -0.00034 -0.00034 0.00060 D19 1.12656 -0.00020 0.00000 0.00015 0.00039 1.12695 D20 3.11188 -0.00023 0.00000 0.01572 0.01417 3.12605 D21 -1.12259 -0.00006 0.00000 0.00295 0.00271 -1.11989 D22 -3.10990 -0.00011 0.00000 -0.00189 -0.00135 -3.11125 D23 -1.12459 -0.00014 0.00000 0.01368 0.01243 -1.11215 D24 0.92413 0.00003 0.00000 0.00091 0.00097 0.92510 D25 -0.99808 0.00005 0.00000 0.00135 0.00173 -0.99635 D26 0.98724 0.00002 0.00000 0.01692 0.01552 1.00275 D27 3.03595 0.00020 0.00000 0.00415 0.00405 3.04000 D28 -0.57898 0.00010 0.00000 -0.00106 -0.00109 -0.58006 D29 2.81048 0.00011 0.00000 0.00086 0.00097 2.81145 D30 1.15412 0.00001 0.00000 -0.00160 -0.00196 1.15216 D31 -1.73961 0.00002 0.00000 0.00033 0.00009 -1.73951 D32 2.98707 0.00009 0.00000 0.00037 0.00021 2.98728 D33 0.09334 0.00011 0.00000 0.00229 0.00227 0.09561 D34 1.21162 0.00013 0.00000 0.00197 0.00209 1.21372 D35 -0.96303 0.00009 0.00000 0.00141 0.00148 -0.96156 D36 -2.96268 0.00010 0.00000 0.00153 0.00158 -2.96111 D37 3.00604 0.00002 0.00000 -0.00120 -0.00112 3.00493 D38 0.83139 -0.00002 0.00000 -0.00175 -0.00173 0.82966 D39 -1.16826 -0.00002 0.00000 -0.00164 -0.00164 -1.16990 D40 -0.54952 0.00003 0.00000 -0.00075 -0.00067 -0.55019 D41 -2.72417 0.00000 0.00000 -0.00130 -0.00129 -2.72546 D42 1.55936 0.00000 0.00000 -0.00119 -0.00119 1.55817 D43 -1.12708 0.00020 0.00000 0.00014 -0.00010 -1.12717 D44 -3.11250 0.00022 0.00000 -0.01531 -0.01377 -3.12627 D45 1.12203 0.00006 0.00000 -0.00262 -0.00237 1.11966 D46 3.10937 0.00011 0.00000 0.00215 0.00161 3.11097 D47 1.12395 0.00014 0.00000 -0.01331 -0.01207 1.11188 D48 -0.92471 -0.00003 0.00000 -0.00061 -0.00067 -0.92538 D49 0.99746 -0.00005 0.00000 -0.00101 -0.00139 0.99607 D50 -0.98796 -0.00003 0.00000 -0.01646 -0.01507 -1.00303 D51 -3.03662 -0.00019 0.00000 -0.00377 -0.00367 -3.04029 D52 -2.80986 -0.00011 0.00000 -0.00128 -0.00139 -2.81125 D53 0.57988 -0.00010 0.00000 0.00040 0.00042 0.58029 D54 1.73922 -0.00003 0.00000 -0.00009 0.00015 1.73937 D55 -1.15423 -0.00001 0.00000 0.00159 0.00195 -1.15228 D56 -0.09415 -0.00010 0.00000 -0.00163 -0.00161 -0.09575 D57 -2.98759 -0.00009 0.00000 0.00005 0.00020 -2.98739 D58 0.00036 0.00000 0.00000 -0.00019 -0.00019 0.00017 D59 1.90597 0.00018 0.00000 0.01452 0.01522 1.92119 D60 -1.77188 -0.00021 0.00000 -0.00064 -0.00067 -1.77255 D61 -1.90479 -0.00020 0.00000 -0.01548 -0.01617 -1.92097 D62 0.00081 -0.00001 0.00000 -0.00077 -0.00076 0.00005 D63 2.60615 -0.00040 0.00000 -0.01592 -0.01665 2.58950 D64 1.77091 0.00022 0.00000 0.00163 0.00166 1.77257 D65 -2.60667 0.00040 0.00000 0.01634 0.01707 -2.58960 D66 -0.00134 0.00001 0.00000 0.00118 0.00118 -0.00016 D67 -2.27575 0.00139 0.00000 0.11825 0.11910 -2.15664 D68 -0.30878 0.00135 0.00000 0.12578 0.12671 -0.18207 D69 2.36140 0.00088 0.00000 0.11327 0.11350 2.47490 D70 2.27533 -0.00138 0.00000 -0.11788 -0.11872 2.15661 D71 0.30753 -0.00133 0.00000 -0.12464 -0.12555 0.18198 D72 -2.36066 -0.00088 0.00000 -0.11391 -0.11412 -2.47478 D73 -0.00031 0.00000 0.00000 0.00033 0.00033 0.00002 D74 2.89437 -0.00001 0.00000 -0.00161 -0.00173 2.89264 D75 -2.89472 0.00002 0.00000 0.00203 0.00215 -2.89257 D76 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00005 D77 -0.49758 0.00141 0.00000 0.20418 0.20447 -0.29311 D78 -2.56151 0.00031 0.00000 0.18833 0.18933 -2.37218 D79 1.59083 -0.00003 0.00000 0.19579 0.19477 1.78559 D80 0.49806 -0.00142 0.00000 -0.20461 -0.20491 0.29315 D81 2.56213 -0.00032 0.00000 -0.18895 -0.18995 2.37218 D82 -1.59036 0.00002 0.00000 -0.19625 -0.19522 -1.78558 Item Value Threshold Converged? Maximum Force 0.002378 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360943 0.001800 NO RMS Displacement 0.055207 0.001200 NO Predicted change in Energy=-1.107680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115779 -0.778591 -0.607923 2 6 0 -1.109285 -1.366794 0.358919 3 6 0 -1.108884 1.366729 0.359007 4 6 0 -2.115830 0.778871 -0.607582 5 1 0 -1.943789 -1.171249 -1.619092 6 1 0 -3.113328 -1.139633 -0.322009 7 1 0 -1.944439 1.171967 -1.618678 8 1 0 -3.113233 1.139719 -0.320913 9 6 0 0.716968 -0.691841 -0.871779 10 6 0 0.716911 0.691752 -0.871789 11 1 0 -0.971630 2.445640 0.306096 12 1 0 -0.972268 -2.445731 0.305911 13 6 0 -0.786745 0.705799 1.530051 14 1 0 -0.319749 1.245184 2.350250 15 6 0 -0.786969 -0.706020 1.529997 16 1 0 -0.320186 -1.245619 2.350176 17 8 0 1.784215 1.144495 -0.097798 18 8 0 1.784270 -1.144465 -0.097721 19 1 0 0.388669 -1.346505 -1.667391 20 1 0 0.388656 1.346299 -1.667524 21 6 0 2.580846 0.000031 0.174420 22 1 0 2.878690 0.000097 1.226899 23 1 0 3.468386 0.000005 -0.482126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514529 0.000000 3 C 2.559529 2.733523 0.000000 4 C 1.557462 2.559519 1.514533 0.000000 5 H 1.098282 2.155728 3.324346 2.203570 0.000000 6 H 1.098727 2.128721 3.280766 2.181104 1.746781 7 H 2.203556 3.324707 2.155764 1.098277 2.343216 8 H 2.181101 3.280333 2.128671 1.098727 2.897144 9 C 2.846332 2.303341 3.014345 3.202740 2.804984 10 C 3.202447 3.014506 2.303037 2.846369 3.332951 11 H 3.541211 3.815284 1.088893 2.218585 4.211096 12 H 2.218574 1.088894 3.815276 3.541224 2.504754 13 C 2.922444 2.402337 1.382732 2.518191 3.844368 14 H 4.009012 3.378046 2.145357 3.491722 4.922635 15 C 2.518274 1.382726 2.402318 2.922331 3.386950 16 H 3.491794 2.145336 3.378041 4.008895 4.289139 17 O 4.378178 3.858433 2.937359 3.950179 4.644892 18 O 3.950260 2.937790 3.858112 4.378351 4.026625 19 H 2.777996 2.519962 3.702782 3.451513 2.339532 20 H 3.451102 3.702860 2.519895 2.778111 3.432302 21 C 4.824583 3.939456 3.939041 4.824613 5.006087 22 H 5.377513 4.304152 4.303680 5.377457 5.720841 23 H 5.639587 4.850832 4.850448 5.639668 5.652979 6 7 8 9 10 6 H 0.000000 7 H 2.896747 0.000000 8 H 2.279353 1.746800 0.000000 9 C 3.895373 3.333875 4.281180 0.000000 10 C 4.281000 2.805572 3.895400 1.383593 0.000000 11 H 4.223218 2.504667 2.585543 3.752671 2.704571 12 H 2.585404 4.211519 4.222806 2.704922 3.752879 13 C 3.499819 3.387043 3.004480 3.159642 2.833727 14 H 4.542290 4.289215 3.866495 3.899785 3.429648 15 C 3.004978 3.844570 3.499160 2.833823 3.159746 16 H 3.866969 4.922877 4.541549 3.429775 3.900005 17 O 5.408645 4.026995 4.902530 2.260574 1.393978 18 O 4.902733 4.645689 5.408590 1.393975 2.260559 19 H 3.757237 3.433434 4.500848 1.081371 2.212514 20 H 4.500462 2.340109 3.757560 2.212468 1.081377 21 C 5.828284 5.006679 5.828103 2.246611 2.246616 22 H 6.293042 5.721289 6.292662 3.091322 3.091305 23 H 6.681570 5.653664 6.681516 2.863701 2.863733 11 12 13 14 15 11 H 0.000000 12 H 4.891371 0.000000 13 C 2.135251 3.386012 0.000000 14 H 2.458578 4.269421 1.087082 0.000000 15 C 3.385999 2.135256 1.411819 2.167558 0.000000 16 H 4.269430 2.458557 2.167559 2.490803 1.087083 17 O 3.074214 4.544326 3.074440 3.229511 3.561616 18 O 4.543886 3.074851 3.561352 4.016202 3.074568 19 H 4.486138 2.637113 3.977082 4.833234 3.466357 20 H 2.637064 4.486207 3.466452 4.081001 3.977216 21 C 4.314908 4.315514 3.698177 3.833810 3.698416 22 H 4.653334 4.654049 3.745040 3.611395 3.745334 23 H 5.129929 5.130501 4.759532 4.891094 4.759744 16 17 18 19 20 16 H 0.000000 17 O 4.016681 0.000000 18 O 3.229732 2.288960 0.000000 19 H 4.080870 3.258259 2.110067 0.000000 20 H 4.833468 2.110059 3.258208 2.692804 0.000000 21 C 3.834260 1.420747 1.420727 3.164027 3.164000 22 H 3.611975 2.064545 2.064557 4.048513 4.048483 23 H 4.891503 2.072197 2.072155 3.564071 3.564045 21 22 23 21 C 0.000000 22 H 1.093811 0.000000 23 H 1.103984 1.807902 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 -2.082643 -0.778541 -0.709101 2 6 0 -1.105083 -1.366787 0.286963 3 6 0 -1.104646 1.366736 0.287140 4 6 0 -2.082682 0.778921 -0.708717 5 1 0 -1.880938 -1.171174 -1.714774 6 1 0 -3.088188 -1.139577 -0.452715 7 1 0 -1.881566 1.172042 -1.714312 8 1 0 -3.088093 1.139776 -0.451552 9 6 0 0.756650 -0.691827 -0.889369 10 6 0 0.756613 0.691767 -0.889341 11 1 0 -0.965877 2.445647 0.238328 12 1 0 -0.966579 -2.445725 0.237984 13 6 0 -0.817162 0.705768 1.467149 14 1 0 -0.374530 1.245123 2.300768 15 6 0 -0.817405 -0.706051 1.467048 16 1 0 -0.375000 -1.245680 2.300610 17 8 0 1.800654 1.144471 -0.084224 18 8 0 1.800674 -1.144488 -0.084211 19 1 0 0.451928 -1.346464 -1.694328 20 1 0 0.451957 1.346340 -1.694384 21 6 0 2.588902 -0.000013 0.211316 22 1 0 2.855603 0.000020 1.272115 23 1 0 3.495402 -0.000033 -0.418792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521406 0.9973235 0.9260074 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 648.8381315379 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000198 -0.001343 -0.000076 Ang= 0.16 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=164758057. 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) = -500.490577264 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000033224 -0.000070147 -0.000004035 2 6 0.000040407 0.000088753 0.000103332 3 6 0.000033407 -0.000086414 0.000104553 4 6 -0.000033784 0.000069643 -0.000004237 5 1 0.000001603 -0.000018793 -0.000018402 6 1 -0.000008251 -0.000006312 -0.000021801 7 1 0.000003605 0.000019012 -0.000018373 8 1 -0.000008386 0.000006340 -0.000023973 9 6 0.000884255 0.000323168 0.000327877 10 6 0.000870165 -0.000322396 0.000320330 11 1 0.000030902 0.000007365 0.000044797 12 1 0.000030396 -0.000007274 0.000046171 13 6 0.000061713 -0.000087459 -0.000108557 14 1 -0.000011836 -0.000005725 0.000011938 15 6 0.000057343 0.000086129 -0.000113008 16 1 -0.000012185 0.000005610 0.000012353 17 8 -0.000923460 -0.000140634 0.000151027 18 8 -0.000942738 0.000128630 0.000151385 19 1 -0.000071830 -0.000008403 0.000053797 20 1 -0.000074617 0.000009091 0.000055745 21 6 -0.000267024 0.000009839 -0.001211097 22 1 -0.000220426 -0.000002529 -0.000127775 23 1 0.000593964 0.000002506 0.000267952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211097 RMS 0.000293249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908160 RMS 0.000148054 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00411 0.00433 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28658 Eigenvalues --- 0.29155 0.29884 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39082 Eigenvalues --- 0.41526 0.41591 0.43837 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D72 1 0.56191 0.56182 0.17448 -0.17446 -0.15636 D69 R14 D53 D28 D40 1 0.15632 -0.12390 -0.11767 0.11766 0.11197 RFO step: Lambda0=5.391392512D-07 Lambda=-1.90909100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156958 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 0.00002 0.00000 0.00025 0.00025 2.86230 R2 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R3 2.07545 0.00002 0.00000 0.00008 0.00008 2.07554 R4 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R5 4.35268 -0.00004 0.00000 -0.00426 -0.00426 4.34842 R6 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R7 2.61297 -0.00010 0.00000 0.00015 0.00015 2.61312 R8 2.86205 0.00002 0.00000 0.00017 0.00017 2.86222 R9 4.35211 -0.00004 0.00000 -0.00210 -0.00210 4.35001 R10 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R11 2.61298 -0.00010 0.00000 0.00005 0.00005 2.61303 R12 2.07544 0.00002 0.00000 0.00011 0.00011 2.07555 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R15 2.63423 -0.00091 0.00000 -0.00259 -0.00259 2.63164 R16 2.04350 -0.00001 0.00000 0.00004 0.00004 2.04354 R17 2.63424 -0.00090 0.00000 -0.00282 -0.00282 2.63142 R18 2.04351 -0.00001 0.00000 0.00000 0.00000 2.04350 R19 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R20 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R21 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R22 2.68482 -0.00015 0.00000 -0.00027 -0.00027 2.68455 R23 2.68478 -0.00014 0.00000 -0.00032 -0.00032 2.68447 R24 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R25 2.08623 0.00032 0.00000 0.00094 0.00094 2.08716 A1 1.96953 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A2 1.92285 0.00001 0.00000 -0.00002 -0.00002 1.92283 A3 1.88559 0.00003 0.00000 0.00029 0.00029 1.88588 A4 1.93663 0.00002 0.00000 0.00008 0.00008 1.93671 A5 1.90553 0.00001 0.00000 0.00004 0.00004 1.90557 A6 1.83825 -0.00002 0.00000 0.00002 0.00002 1.83827 A7 1.64287 0.00004 0.00000 0.00104 0.00104 1.64391 A8 2.02347 -0.00002 0.00000 0.00018 0.00018 2.02365 A9 2.10596 0.00005 0.00000 -0.00015 -0.00015 2.10580 A10 1.73612 0.00001 0.00000 -0.00016 -0.00016 1.73597 A11 1.69882 -0.00006 0.00000 0.00045 0.00045 1.69927 A12 2.07762 -0.00002 0.00000 -0.00058 -0.00058 2.07705 A13 1.64311 0.00004 0.00000 0.00040 0.00040 1.64351 A14 2.02348 -0.00002 0.00000 0.00021 0.00021 2.02369 A15 2.10583 0.00005 0.00000 0.00022 0.00022 2.10605 A16 1.73604 0.00001 0.00000 -0.00007 -0.00007 1.73597 A17 1.69897 -0.00006 0.00000 -0.00009 -0.00009 1.69888 A18 2.07761 -0.00002 0.00000 -0.00052 -0.00052 2.07709 A19 1.96954 -0.00005 0.00000 -0.00039 -0.00039 1.96915 A20 1.93661 0.00002 0.00000 0.00012 0.00013 1.93674 A21 1.90552 0.00001 0.00000 0.00002 0.00002 1.90554 A22 1.92290 0.00001 0.00000 -0.00010 -0.00010 1.92279 A23 1.88552 0.00003 0.00000 0.00047 0.00047 1.88598 A24 1.83829 -0.00002 0.00000 -0.00009 -0.00009 1.83820 A25 1.86816 0.00001 0.00000 0.00035 0.00035 1.86852 A26 1.78771 -0.00024 0.00000 -0.00145 -0.00145 1.78626 A27 1.54579 0.00000 0.00000 -0.00013 -0.00013 1.54567 A28 1.90153 0.00014 0.00000 0.00029 0.00029 1.90182 A29 2.22105 0.00001 0.00000 -0.00042 -0.00042 2.22063 A30 2.03133 -0.00005 0.00000 0.00072 0.00072 2.03205 A31 1.86827 0.00001 0.00000 -0.00016 -0.00016 1.86811 A32 1.78756 -0.00024 0.00000 -0.00134 -0.00134 1.78623 A33 1.54600 0.00000 0.00000 -0.00092 -0.00092 1.54508 A34 1.90154 0.00013 0.00000 0.00038 0.00038 1.90193 A35 2.22095 0.00001 0.00000 -0.00001 -0.00001 2.22094 A36 2.03130 -0.00004 0.00000 0.00091 0.00091 2.03221 A37 2.09659 0.00001 0.00000 0.00015 0.00015 2.09675 A38 2.06908 0.00000 0.00000 -0.00012 -0.00012 2.06896 A39 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09029 A40 2.06911 0.00001 0.00000 -0.00026 -0.00026 2.06886 A41 2.09657 0.00001 0.00000 0.00024 0.00024 2.09680 A42 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09031 A43 1.84842 -0.00020 0.00000 -0.00075 -0.00075 1.84767 A44 1.84844 -0.00020 0.00000 -0.00072 -0.00072 1.84771 A45 1.87322 0.00001 0.00000 0.00000 0.00000 1.87322 A46 1.91452 -0.00027 0.00000 -0.00255 -0.00255 1.91197 A47 1.91437 0.00036 0.00000 0.00367 0.00366 1.91803 A48 1.91456 -0.00027 0.00000 -0.00248 -0.00248 1.91208 A49 1.91434 0.00036 0.00000 0.00370 0.00369 1.91803 A50 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 D1 -1.21422 0.00002 0.00000 0.00093 0.00093 -1.21329 D2 -3.00539 0.00000 0.00000 0.00054 0.00053 -3.00486 D3 0.54938 -0.00001 0.00000 0.00207 0.00207 0.55146 D4 0.96103 0.00002 0.00000 0.00074 0.00074 0.96177 D5 -0.83015 -0.00001 0.00000 0.00035 0.00035 -0.82979 D6 2.72463 -0.00002 0.00000 0.00189 0.00189 2.72652 D7 2.96055 0.00002 0.00000 0.00091 0.00091 2.96147 D8 1.16938 -0.00001 0.00000 0.00052 0.00052 1.16990 D9 -1.55903 -0.00002 0.00000 0.00206 0.00206 -1.55697 D10 0.00051 0.00000 0.00000 -0.00128 -0.00128 -0.00078 D11 2.16827 -0.00001 0.00000 -0.00161 -0.00161 2.16665 D12 -2.09641 -0.00001 0.00000 -0.00164 -0.00163 -2.09804 D13 -2.16719 0.00001 0.00000 -0.00104 -0.00104 -2.16823 D14 0.00057 0.00000 0.00000 -0.00137 -0.00137 -0.00080 D15 2.01908 0.00000 0.00000 -0.00139 -0.00139 2.01769 D16 2.09751 0.00001 0.00000 -0.00113 -0.00113 2.09638 D17 -2.01791 0.00000 0.00000 -0.00146 -0.00146 -2.01937 D18 0.00060 0.00000 0.00000 -0.00148 -0.00148 -0.00088 D19 1.12695 0.00003 0.00000 0.00044 0.00044 1.12738 D20 3.12605 0.00009 0.00000 0.00026 0.00026 3.12631 D21 -1.11989 0.00002 0.00000 0.00085 0.00085 -1.11903 D22 -3.11125 0.00002 0.00000 0.00083 0.00083 -3.11042 D23 -1.11215 0.00007 0.00000 0.00066 0.00066 -1.11150 D24 0.92510 0.00001 0.00000 0.00125 0.00125 0.92634 D25 -0.99635 -0.00002 0.00000 0.00031 0.00031 -0.99604 D26 1.00275 0.00003 0.00000 0.00014 0.00014 1.00289 D27 3.04000 -0.00003 0.00000 0.00073 0.00073 3.04073 D28 -0.58006 0.00000 0.00000 -0.00153 -0.00153 -0.58159 D29 2.81145 -0.00001 0.00000 -0.00242 -0.00242 2.80903 D30 1.15216 0.00003 0.00000 -0.00005 -0.00005 1.15211 D31 -1.73951 0.00002 0.00000 -0.00094 -0.00094 -1.74045 D32 2.98728 -0.00001 0.00000 -0.00012 -0.00012 2.98716 D33 0.09561 -0.00002 0.00000 -0.00101 -0.00101 0.09460 D34 1.21372 -0.00002 0.00000 0.00021 0.00021 1.21393 D35 -0.96156 -0.00002 0.00000 0.00041 0.00041 -0.96115 D36 -2.96111 -0.00002 0.00000 0.00031 0.00031 -2.96080 D37 3.00493 0.00000 0.00000 0.00038 0.00038 3.00530 D38 0.82966 0.00001 0.00000 0.00058 0.00058 0.83023 D39 -1.16990 0.00001 0.00000 0.00047 0.00047 -1.16942 D40 -0.55019 0.00002 0.00000 0.00003 0.00003 -0.55016 D41 -2.72546 0.00002 0.00000 0.00023 0.00023 -2.72523 D42 1.55817 0.00002 0.00000 0.00012 0.00012 1.55830 D43 -1.12717 -0.00004 0.00000 0.00021 0.00021 -1.12697 D44 -3.12627 -0.00009 0.00000 0.00043 0.00043 -3.12584 D45 1.11966 -0.00002 0.00000 -0.00018 -0.00018 1.11948 D46 3.11097 -0.00002 0.00000 -0.00009 -0.00009 3.11089 D47 1.11188 -0.00007 0.00000 0.00013 0.00013 1.11201 D48 -0.92538 -0.00001 0.00000 -0.00048 -0.00048 -0.92586 D49 0.99607 0.00002 0.00000 0.00050 0.00050 0.99656 D50 -1.00303 -0.00003 0.00000 0.00072 0.00072 -1.00231 D51 -3.04029 0.00003 0.00000 0.00011 0.00011 -3.04018 D52 -2.81125 0.00001 0.00000 0.00177 0.00177 -2.80948 D53 0.58029 0.00000 0.00000 0.00074 0.00074 0.58103 D54 1.73937 -0.00002 0.00000 0.00130 0.00130 1.74067 D55 -1.15228 -0.00003 0.00000 0.00027 0.00027 -1.15201 D56 -0.09575 0.00002 0.00000 0.00159 0.00159 -0.09416 D57 -2.98739 0.00001 0.00000 0.00055 0.00055 -2.98684 D58 0.00017 0.00000 0.00000 -0.00048 -0.00048 -0.00031 D59 1.92119 -0.00020 0.00000 -0.00192 -0.00192 1.91927 D60 -1.77255 -0.00001 0.00000 0.00090 0.00090 -1.77165 D61 -1.92097 0.00021 0.00000 0.00089 0.00089 -1.92007 D62 0.00005 0.00000 0.00000 -0.00055 -0.00055 -0.00049 D63 2.58950 0.00019 0.00000 0.00227 0.00227 2.59177 D64 1.77257 0.00001 0.00000 -0.00055 -0.00055 1.77202 D65 -2.58960 -0.00019 0.00000 -0.00199 -0.00199 -2.59158 D66 -0.00016 0.00000 0.00000 0.00083 0.00083 0.00068 D67 -2.15664 -0.00015 0.00000 -0.00077 -0.00077 -2.15742 D68 -0.18207 -0.00019 0.00000 -0.00094 -0.00094 -0.18301 D69 2.47490 -0.00001 0.00000 -0.00007 -0.00007 2.47483 D70 2.15661 0.00015 0.00000 0.00114 0.00114 2.15776 D71 0.18198 0.00019 0.00000 0.00180 0.00180 0.18378 D72 -2.47478 0.00001 0.00000 -0.00037 -0.00037 -2.47514 D73 0.00002 0.00000 0.00000 0.00009 0.00009 0.00011 D74 2.89264 0.00001 0.00000 0.00098 0.00098 2.89362 D75 -2.89257 -0.00001 0.00000 -0.00093 -0.00093 -2.89351 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 -0.29311 -0.00031 0.00000 -0.00238 -0.00238 -0.29550 D78 -2.37218 0.00016 0.00000 0.00200 0.00200 -2.37017 D79 1.78559 0.00034 0.00000 0.00410 0.00410 1.78970 D80 0.29315 0.00031 0.00000 0.00205 0.00205 0.29520 D81 2.37218 -0.00015 0.00000 -0.00238 -0.00237 2.36981 D82 -1.78558 -0.00034 0.00000 -0.00441 -0.00441 -1.78999 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011179 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy=-9.275987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115557 -0.778771 -0.607549 2 6 0 -1.107278 -1.366272 0.358068 3 6 0 -1.107851 1.366467 0.358460 4 6 0 -2.115444 0.778879 -0.607761 5 1 0 -1.945036 -1.171903 -1.618830 6 1 0 -3.112691 -1.139647 -0.320013 7 1 0 -1.944055 1.171746 -1.619007 8 1 0 -3.112794 1.139952 -0.321199 9 6 0 0.716545 -0.691580 -0.872157 10 6 0 0.716897 0.691802 -0.871981 11 1 0 -0.970308 2.445387 0.305822 12 1 0 -0.969654 -2.445175 0.305280 13 6 0 -0.785305 0.705711 1.529522 14 1 0 -0.319262 1.245389 2.350082 15 6 0 -0.785061 -0.705726 1.529395 16 1 0 -0.318843 -1.245416 2.349844 17 8 0 1.781975 1.144147 -0.097376 18 8 0 1.781904 -1.144560 -0.098097 19 1 0 0.387468 -1.345697 -1.667930 20 1 0 0.387700 1.346543 -1.667165 21 6 0 2.578794 -0.000344 0.173425 22 1 0 2.872774 -0.000620 1.226752 23 1 0 3.470579 -0.000176 -0.478185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514662 0.000000 3 C 2.559431 2.732739 0.000000 4 C 1.557650 2.559471 1.514624 0.000000 5 H 1.098326 2.155863 3.324737 2.203826 0.000000 6 H 1.098719 2.129045 3.280292 2.181293 1.746821 7 H 2.203855 3.324237 2.155812 1.098334 2.343649 8 H 2.181278 3.280954 2.129095 1.098726 2.896926 9 C 2.845772 2.301084 3.013038 3.201924 2.805752 10 C 3.202391 3.012690 2.301926 2.845971 3.334227 11 H 3.541332 3.814476 1.088924 2.218833 4.211789 12 H 2.218841 1.088926 3.814518 3.541328 2.504954 13 C 2.922384 2.401892 1.382759 2.518452 3.844806 14 H 4.008925 3.377849 2.145482 3.491810 4.923283 15 C 2.518349 1.382806 2.401929 2.922567 3.387357 16 H 3.491720 2.145555 3.377881 4.009111 4.289555 17 O 4.375916 3.854531 2.933991 3.947630 4.644300 18 O 3.947600 2.933362 3.855436 4.375922 4.025353 19 H 2.776859 2.517807 3.701090 3.449978 2.339486 20 H 3.450513 3.700796 2.517980 2.776744 3.433157 21 C 4.822116 3.935350 3.936212 4.822169 5.004975 22 H 5.371557 4.296560 4.297468 5.371720 5.716689 23 H 5.641618 4.849980 4.850743 5.641575 5.657111 6 7 8 9 10 6 H 0.000000 7 H 2.897521 0.000000 8 H 2.279599 1.746788 0.000000 9 C 3.894698 3.332950 4.280409 0.000000 10 C 4.280726 2.805184 3.894963 1.383383 0.000000 11 H 4.223024 2.505057 2.586033 3.751489 2.703505 12 H 2.586117 4.211230 4.223584 2.702725 3.751137 13 C 3.498978 3.387200 3.005153 3.158486 2.832670 14 H 4.541041 4.289411 3.866612 3.899689 3.429545 15 C 3.004406 3.844554 3.499938 2.832397 3.158413 16 H 3.865864 4.922983 4.542094 3.429293 3.899453 17 O 5.405833 4.024850 4.899885 2.259495 1.392486 18 O 4.899625 4.643405 5.406185 1.392606 2.259505 19 H 3.756388 3.431605 4.499330 1.081395 2.212117 20 H 4.499855 2.338793 3.756030 2.212266 1.081376 21 C 5.825332 5.004275 5.825728 2.244777 2.244683 22 H 6.286147 5.716172 6.286818 3.087421 3.087383 23 H 6.683027 5.656247 6.683213 2.866698 2.866473 11 12 13 14 15 11 H 0.000000 12 H 4.890562 0.000000 13 C 2.134980 3.385386 0.000000 14 H 2.458222 4.269016 1.087092 0.000000 15 C 3.385403 2.134998 1.411437 2.167336 0.000000 16 H 4.269011 2.458296 2.167351 2.490806 1.087089 17 O 3.070969 4.540576 3.070822 3.227305 3.557820 18 O 4.541535 3.070079 3.558540 4.015014 3.070931 19 H 4.484592 2.635184 3.975848 4.832972 3.465151 20 H 2.635207 4.484426 3.464882 4.080233 3.975571 21 C 4.312222 4.311157 3.695223 3.832547 3.694826 22 H 4.647616 4.646419 3.737929 3.606037 3.737449 23 H 5.130002 5.129085 4.758330 4.890135 4.758009 16 17 18 19 20 16 H 0.000000 17 O 4.014017 0.000000 18 O 3.227340 2.288706 0.000000 19 H 4.080617 3.257393 2.109332 0.000000 20 H 4.832578 2.109313 3.257510 2.692240 0.000000 21 C 3.831880 1.420603 1.420559 3.162669 3.162716 22 H 3.605173 2.062438 2.062479 4.045387 4.045392 23 H 4.889590 2.075060 2.075019 3.568121 3.568118 21 22 23 21 C 0.000000 22 H 1.093582 0.000000 23 H 1.104480 1.806705 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 -2.082360 -0.779327 -0.707673 2 6 0 -1.102654 -1.366298 0.287235 3 6 0 -1.103638 1.366441 0.286548 4 6 0 -2.082469 0.778323 -0.708486 5 1 0 -1.882292 -1.172821 -1.713384 6 1 0 -3.087421 -1.140249 -0.449269 7 1 0 -1.881648 1.170828 -1.714442 8 1 0 -3.087823 1.139349 -0.451344 9 6 0 0.756253 -0.691792 -0.889410 10 6 0 0.756399 0.691591 -0.889761 11 1 0 -0.964773 2.445361 0.237535 12 1 0 -0.963389 -2.445200 0.238912 13 6 0 -0.815367 0.706185 1.466795 14 1 0 -0.373590 1.246252 2.300420 15 6 0 -0.814914 -0.705251 1.467224 16 1 0 -0.372801 -1.244553 2.301161 17 8 0 1.798310 1.144400 -0.084528 18 8 0 1.798595 -1.144306 -0.084361 19 1 0 0.450676 -1.346266 -1.694208 20 1 0 0.450492 1.345974 -1.694483 21 6 0 2.587040 0.000139 0.209896 22 1 0 2.850102 0.000314 1.271367 23 1 0 3.497492 0.000197 -0.415366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528198 0.9986166 0.9271233 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 649.0789757648 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000181 -0.000073 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490585921 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000022950 -0.000009177 -0.000009783 2 6 -0.000003515 -0.000008723 0.000020996 3 6 0.000015198 0.000017000 0.000005697 4 6 0.000007912 0.000005430 -0.000009926 5 1 0.000003399 0.000004094 0.000000743 6 1 0.000002231 -0.000005062 -0.000001805 7 1 0.000002890 -0.000004495 0.000001956 8 1 0.000004055 0.000005462 -0.000000930 9 6 -0.000077227 0.000032179 -0.000156162 10 6 -0.000128537 -0.000035636 -0.000132962 11 1 -0.000012863 0.000002643 0.000015377 12 1 -0.000006278 -0.000001259 0.000011428 13 6 -0.000007192 0.000017565 0.000004877 14 1 0.000018649 -0.000002164 -0.000012301 15 6 -0.000000865 -0.000022074 -0.000009644 16 1 0.000021884 0.000002969 -0.000013585 17 8 0.000030764 -0.000046768 0.000093262 18 8 -0.000009805 0.000045499 0.000096700 19 1 -0.000016592 0.000008515 -0.000005614 20 1 -0.000011303 -0.000011330 -0.000012293 21 6 0.000129861 0.000006022 0.000115278 22 1 0.000031230 -0.000002660 0.000027573 23 1 -0.000016846 0.000001971 -0.000028881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156162 RMS 0.000043220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147937 RMS 0.000025636 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 -0.00063 0.00191 0.00410 0.00501 Eigenvalues --- 0.01344 0.01459 0.01498 0.01623 0.02282 Eigenvalues --- 0.02369 0.02528 0.02892 0.03187 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05173 Eigenvalues --- 0.05189 0.05478 0.07021 0.07199 0.07493 Eigenvalues --- 0.07503 0.07953 0.08524 0.09103 0.09436 Eigenvalues --- 0.09622 0.10294 0.10657 0.10958 0.11809 Eigenvalues --- 0.11868 0.12628 0.14564 0.18600 0.18975 Eigenvalues --- 0.23121 0.25502 0.25801 0.25891 0.28660 Eigenvalues --- 0.29151 0.29884 0.30414 0.31510 0.31908 Eigenvalues --- 0.31955 0.32779 0.34000 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37978 0.38792 0.39313 Eigenvalues --- 0.41526 0.41575 0.43836 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.56691 0.56510 -0.16981 0.16937 0.15515 D72 R14 D28 D53 D60 1 -0.15496 -0.12151 0.11651 -0.11634 0.11462 RFO step: Lambda0=3.210489444D-10 Lambda=-6.27559232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05905713 RMS(Int)= 0.00217748 Iteration 2 RMS(Cart)= 0.00259789 RMS(Int)= 0.00066974 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00066974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86230 0.00000 0.00000 0.00362 0.00346 2.86576 R2 2.94353 0.00003 0.00000 0.00158 0.00112 2.94465 R3 2.07554 0.00000 0.00000 -0.00167 -0.00167 2.07387 R4 2.07628 0.00000 0.00000 -0.00056 -0.00056 2.07572 R5 4.34842 -0.00002 0.00000 -0.11300 -0.11300 4.23542 R6 2.05777 0.00000 0.00000 0.00004 0.00004 2.05781 R7 2.61312 -0.00002 0.00000 0.00360 0.00391 2.61703 R8 2.86222 0.00000 0.00000 -0.00443 -0.00462 2.85760 R9 4.35001 -0.00002 0.00000 0.10145 0.10133 4.45134 R10 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R11 2.61303 -0.00001 0.00000 -0.00596 -0.00564 2.60739 R12 2.07555 0.00000 0.00000 0.00133 0.00133 2.07688 R13 2.07629 0.00000 0.00000 0.00045 0.00045 2.07674 R14 2.61421 -0.00007 0.00000 -0.00327 -0.00371 2.61050 R15 2.63164 0.00012 0.00000 0.02211 0.02205 2.65369 R16 2.04354 0.00000 0.00000 0.00199 0.00199 2.04553 R17 2.63142 0.00015 0.00000 -0.00575 -0.00586 2.62556 R18 2.04350 0.00001 0.00000 -0.00222 -0.00222 2.04129 R19 2.05431 0.00000 0.00000 0.00006 0.00006 2.05437 R20 2.66723 0.00001 0.00000 0.00099 0.00165 2.66887 R21 2.05430 0.00000 0.00000 -0.00049 -0.00049 2.05381 R22 2.68455 0.00003 0.00000 0.00652 0.00672 2.69127 R23 2.68447 0.00004 0.00000 -0.00641 -0.00619 2.67827 R24 2.06657 0.00003 0.00000 0.00122 0.00122 2.06779 R25 2.08716 0.00000 0.00000 0.00087 0.00087 2.08803 A1 1.96916 0.00000 0.00000 0.00115 -0.00237 1.96679 A2 1.92283 0.00000 0.00000 0.00512 0.00632 1.92915 A3 1.88588 0.00000 0.00000 -0.01032 -0.00934 1.87654 A4 1.93671 0.00000 0.00000 -0.00256 -0.00162 1.93509 A5 1.90557 0.00000 0.00000 0.00055 0.00167 1.90724 A6 1.83827 0.00000 0.00000 0.00610 0.00558 1.84385 A7 1.64391 -0.00001 0.00000 0.03705 0.03704 1.68096 A8 2.02365 0.00001 0.00000 0.00182 0.00199 2.02564 A9 2.10580 0.00001 0.00000 -0.02063 -0.02251 2.08329 A10 1.73597 0.00001 0.00000 -0.00752 -0.00738 1.72858 A11 1.69927 -0.00001 0.00000 0.02443 0.02491 1.72418 A12 2.07705 -0.00001 0.00000 -0.00382 -0.00388 2.07317 A13 1.64351 -0.00001 0.00000 -0.03265 -0.03278 1.61073 A14 2.02369 0.00001 0.00000 0.00225 0.00249 2.02618 A15 2.10605 0.00001 0.00000 0.02230 0.02026 2.12631 A16 1.73597 0.00002 0.00000 0.00928 0.00952 1.74549 A17 1.69888 -0.00002 0.00000 -0.03268 -0.03213 1.66674 A18 2.07709 -0.00001 0.00000 -0.00088 -0.00101 2.07608 A19 1.96915 0.00000 0.00000 -0.00157 -0.00494 1.96421 A20 1.93674 0.00000 0.00000 0.00240 0.00319 1.93993 A21 1.90554 0.00000 0.00000 -0.00111 0.00010 1.90564 A22 1.92279 0.00000 0.00000 -0.00499 -0.00393 1.91886 A23 1.88598 0.00000 0.00000 0.01074 0.01178 1.89776 A24 1.83820 0.00000 0.00000 -0.00542 -0.00593 1.83228 A25 1.86852 0.00001 0.00000 0.02721 0.02598 1.89450 A26 1.78626 -0.00004 0.00000 -0.02437 -0.02355 1.76271 A27 1.54567 0.00001 0.00000 0.04149 0.04218 1.58785 A28 1.90182 -0.00002 0.00000 -0.00844 -0.00863 1.89319 A29 2.22063 0.00000 0.00000 -0.01458 -0.01574 2.20489 A30 2.03205 0.00003 0.00000 -0.00358 -0.00363 2.02843 A31 1.86811 0.00001 0.00000 -0.02555 -0.02669 1.84142 A32 1.78623 -0.00003 0.00000 -0.00771 -0.00688 1.77934 A33 1.54508 0.00001 0.00000 -0.03989 -0.03886 1.50622 A34 1.90193 -0.00003 0.00000 0.00291 0.00193 1.90386 A35 2.22094 0.00000 0.00000 0.02182 0.02046 2.24139 A36 2.03221 0.00003 0.00000 0.01628 0.01529 2.04750 A37 2.09675 -0.00001 0.00000 -0.00571 -0.00544 2.09130 A38 2.06896 0.00000 0.00000 0.00785 0.00725 2.07622 A39 2.09029 0.00000 0.00000 -0.00142 -0.00108 2.08921 A40 2.06886 0.00000 0.00000 -0.00765 -0.00825 2.06060 A41 2.09680 -0.00001 0.00000 0.00448 0.00477 2.10157 A42 2.09031 0.00000 0.00000 0.00201 0.00234 2.09266 A43 1.84767 0.00007 0.00000 -0.00123 -0.00206 1.84561 A44 1.84771 0.00008 0.00000 0.00403 0.00338 1.85109 A45 1.87322 -0.00010 0.00000 -0.00740 -0.00766 1.86555 A46 1.91197 0.00004 0.00000 -0.00583 -0.00573 1.90624 A47 1.91803 0.00000 0.00000 0.00190 0.00193 1.91997 A48 1.91208 0.00004 0.00000 0.00863 0.00866 1.92074 A49 1.91803 0.00001 0.00000 0.00204 0.00211 1.92014 A50 1.92965 0.00000 0.00000 0.00047 0.00045 1.93009 D1 -1.21329 0.00001 0.00000 0.07764 0.07829 -1.13500 D2 -3.00486 0.00000 0.00000 0.06669 0.06691 -2.93795 D3 0.55146 -0.00001 0.00000 0.12539 0.12527 0.67673 D4 0.96177 0.00001 0.00000 0.07904 0.07925 1.04103 D5 -0.82979 0.00000 0.00000 0.06810 0.06787 -0.76192 D6 2.72652 -0.00001 0.00000 0.12679 0.12623 2.85275 D7 2.96147 0.00001 0.00000 0.08328 0.08400 3.04547 D8 1.16990 0.00000 0.00000 0.07234 0.07262 1.24252 D9 -1.55697 -0.00001 0.00000 0.13103 0.13098 -1.42599 D10 -0.00078 0.00000 0.00000 -0.15844 -0.15828 -0.15905 D11 2.16665 0.00000 0.00000 -0.16436 -0.16471 2.00195 D12 -2.09804 0.00000 0.00000 -0.17022 -0.17002 -2.26806 D13 -2.16823 0.00000 0.00000 -0.16409 -0.16359 -2.33182 D14 -0.00080 0.00000 0.00000 -0.17000 -0.17002 -0.17082 D15 2.01769 0.00000 0.00000 -0.17587 -0.17533 1.84235 D16 2.09638 0.00000 0.00000 -0.17036 -0.17043 1.92595 D17 -2.01937 0.00000 0.00000 -0.17627 -0.17686 -2.19623 D18 -0.00088 0.00000 0.00000 -0.18214 -0.18217 -0.18306 D19 1.12738 0.00000 0.00000 0.04631 0.04662 1.17400 D20 3.12631 -0.00003 0.00000 0.03661 0.03617 -3.12071 D21 -1.11903 0.00000 0.00000 0.04058 0.03977 -1.07927 D22 -3.11042 0.00001 0.00000 0.05525 0.05584 -3.05458 D23 -1.11150 -0.00002 0.00000 0.04556 0.04539 -1.06611 D24 0.92634 0.00001 0.00000 0.04952 0.04899 0.97534 D25 -0.99604 0.00000 0.00000 0.05604 0.05671 -0.93932 D26 1.00289 -0.00004 0.00000 0.04634 0.04626 1.04915 D27 3.04073 0.00000 0.00000 0.05031 0.04987 3.09059 D28 -0.58159 0.00001 0.00000 -0.03791 -0.03718 -0.61877 D29 2.80903 0.00002 0.00000 -0.03299 -0.03242 2.77661 D30 1.15211 0.00000 0.00000 0.01646 0.01623 1.16833 D31 -1.74045 0.00001 0.00000 0.02138 0.02098 -1.71947 D32 2.98716 0.00000 0.00000 0.02141 0.02158 3.00873 D33 0.09460 0.00001 0.00000 0.02633 0.02633 0.12093 D34 1.21393 -0.00001 0.00000 0.07375 0.07297 1.28690 D35 -0.96115 -0.00001 0.00000 0.07558 0.07540 -0.88575 D36 -2.96080 -0.00001 0.00000 0.07871 0.07803 -2.88277 D37 3.00530 0.00000 0.00000 0.06780 0.06729 3.07260 D38 0.83023 0.00000 0.00000 0.06963 0.06972 0.89995 D39 -1.16942 0.00001 0.00000 0.07276 0.07236 -1.09707 D40 -0.55016 0.00001 0.00000 0.12821 0.12818 -0.42198 D41 -2.72523 0.00001 0.00000 0.13004 0.13061 -2.59462 D42 1.55830 0.00001 0.00000 0.13317 0.13324 1.69154 D43 -1.12697 0.00000 0.00000 0.04793 0.04769 -1.07928 D44 -3.12584 0.00004 0.00000 0.05778 0.05823 -3.06761 D45 1.11948 0.00000 0.00000 0.05095 0.05145 1.17093 D46 3.11089 -0.00001 0.00000 0.05141 0.05096 -3.12133 D47 1.11201 0.00003 0.00000 0.06126 0.06150 1.17351 D48 -0.92586 -0.00001 0.00000 0.05443 0.05473 -0.87113 D49 0.99656 0.00000 0.00000 0.05891 0.05838 1.05494 D50 -1.00231 0.00004 0.00000 0.06876 0.06892 -0.93339 D51 -3.04018 0.00000 0.00000 0.06193 0.06214 -2.97804 D52 -2.80948 -0.00002 0.00000 -0.03774 -0.03836 -2.84784 D53 0.58103 -0.00001 0.00000 -0.04077 -0.04155 0.53948 D54 1.74067 0.00000 0.00000 0.01619 0.01673 1.75740 D55 -1.15201 0.00001 0.00000 0.01317 0.01355 -1.13846 D56 -0.09416 -0.00001 0.00000 0.02543 0.02521 -0.06896 D57 -2.98684 0.00000 0.00000 0.02240 0.02202 -2.96482 D58 -0.00031 0.00000 0.00000 -0.06716 -0.06724 -0.06754 D59 1.91927 -0.00004 0.00000 -0.08690 -0.08678 1.83250 D60 -1.77165 -0.00002 0.00000 -0.00247 -0.00169 -1.77334 D61 -1.92007 0.00005 0.00000 -0.04831 -0.04842 -1.96850 D62 -0.00049 0.00001 0.00000 -0.06805 -0.06796 -0.06846 D63 2.59177 0.00003 0.00000 0.01638 0.01713 2.60890 D64 1.77202 0.00002 0.00000 0.00445 0.00364 1.77566 D65 -2.59158 -0.00002 0.00000 -0.01530 -0.01590 -2.60748 D66 0.00068 0.00000 0.00000 0.06913 0.06919 0.06987 D67 -2.15742 0.00000 0.00000 0.01932 0.02010 -2.13731 D68 -0.18301 -0.00001 0.00000 0.03531 0.03515 -0.14786 D69 2.47483 0.00001 0.00000 -0.01474 -0.01507 2.45976 D70 2.15776 -0.00001 0.00000 0.03972 0.03895 2.19671 D71 0.18378 0.00000 0.00000 0.07095 0.07134 0.25512 D72 -2.47514 -0.00001 0.00000 -0.00577 -0.00548 -2.48062 D73 0.00011 0.00000 0.00000 -0.00178 -0.00181 -0.00170 D74 2.89362 -0.00001 0.00000 -0.00631 -0.00618 2.88745 D75 -2.89351 0.00001 0.00000 -0.00415 -0.00435 -2.89786 D76 0.00000 0.00000 0.00000 -0.00868 -0.00872 -0.00871 D77 -0.29550 0.00001 0.00000 -0.04823 -0.04825 -0.34375 D78 -2.37017 0.00000 0.00000 -0.05105 -0.05106 -2.42123 D79 1.78970 -0.00004 0.00000 -0.04909 -0.04916 1.74054 D80 0.29520 -0.00001 0.00000 0.00775 0.00769 0.30289 D81 2.36981 0.00001 0.00000 0.00126 0.00115 2.37096 D82 -1.78999 0.00004 0.00000 0.00870 0.00871 -1.78128 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.277074 0.001800 NO RMS Displacement 0.058978 0.001200 NO Predicted change in Energy=-1.838622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128765 -0.791275 -0.570043 2 6 0 -1.051297 -1.351220 0.338404 3 6 0 -1.161446 1.378329 0.367230 4 6 0 -2.103190 0.764974 -0.644499 5 1 0 -2.054435 -1.231960 -1.572368 6 1 0 -3.099080 -1.119441 -0.173392 7 1 0 -1.843462 1.109392 -1.655339 8 1 0 -3.115840 1.151861 -0.463990 9 6 0 0.690780 -0.665239 -0.893654 10 6 0 0.737868 0.714915 -0.857964 11 1 0 -1.047845 2.460352 0.321333 12 1 0 -0.888511 -2.426412 0.281204 13 6 0 -0.808280 0.718255 1.526261 14 1 0 -0.364000 1.271755 2.349725 15 6 0 -0.748246 -0.692755 1.518430 16 1 0 -0.251979 -1.218419 2.329969 17 8 0 1.773290 1.112611 -0.021225 18 8 0 1.765097 -1.166690 -0.141073 19 1 0 0.365052 -1.274457 -1.726989 20 1 0 0.411231 1.417436 -1.610701 21 6 0 2.572944 -0.048085 0.182641 22 1 0 2.876943 -0.096189 1.232689 23 1 0 3.458668 -0.017598 -0.477250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516493 0.000000 3 C 2.553697 2.731922 0.000000 4 C 1.558240 2.559464 1.512177 0.000000 5 H 1.097445 2.161379 3.372399 2.202514 0.000000 6 H 1.098424 2.123457 3.207109 2.182833 1.749594 7 H 2.207216 3.264529 2.151338 1.099035 2.352302 8 H 2.182050 3.342392 2.135854 1.098966 2.835081 9 C 2.840853 2.241287 3.032613 3.148628 2.884100 10 C 3.251015 2.983508 2.355550 2.849506 3.478168 11 H 3.540624 3.811612 1.088938 2.218308 4.269953 12 H 2.221829 1.088949 3.815488 3.537982 2.494359 13 C 2.901181 2.398497 1.379774 2.528077 3.867524 14 H 3.986920 3.376061 2.139525 3.499569 4.950654 15 C 2.505445 1.384875 2.405282 2.939236 3.398515 16 H 3.480638 2.150087 3.379730 4.025952 4.298519 17 O 4.376302 3.765380 2.972235 3.941626 4.749162 18 O 3.935366 2.862869 3.911540 4.352976 4.079422 19 H 2.791256 2.505550 3.708533 3.379834 2.424795 20 H 3.523203 3.688286 2.527262 2.771564 3.619431 21 C 4.819225 3.854548 4.001799 4.817826 5.088639 22 H 5.365641 4.219706 4.385409 5.391397 5.785915 23 H 5.641507 4.773219 4.899716 5.619133 5.750501 6 7 8 9 10 6 H 0.000000 7 H 2.956424 0.000000 8 H 2.289877 1.743578 0.000000 9 C 3.884342 3.186199 4.239908 0.000000 10 C 4.307629 2.730327 3.898360 1.381418 0.000000 11 H 4.155386 2.522960 2.570114 3.777345 2.761533 12 H 2.607958 4.142951 4.280227 2.641247 3.716282 13 C 3.393185 3.368555 3.077977 3.165000 2.841675 14 H 4.423188 4.272670 3.937511 3.922246 3.437071 15 C 2.927583 3.810517 3.596956 2.808861 3.136450 16 H 3.792439 4.882028 4.650391 3.403902 3.857525 17 O 5.361455 3.968782 4.909295 2.256925 1.389386 18 O 4.864513 4.527168 5.413271 1.404274 2.260435 19 H 3.799724 3.250447 4.427052 1.082447 2.202679 20 H 4.563320 2.276077 3.718294 2.220324 1.080203 21 C 5.783287 4.921642 5.849809 2.254291 2.243330 22 H 6.223902 5.663599 6.352149 3.102332 3.099091 23 H 6.656609 5.547124 6.677722 2.872984 2.843285 11 12 13 14 15 11 H 0.000000 12 H 4.889526 0.000000 13 C 2.131700 3.383125 0.000000 14 H 2.448425 4.269699 1.087125 0.000000 15 C 3.385983 2.134472 1.412308 2.167485 0.000000 16 H 4.266307 2.462084 2.169360 2.492770 1.086830 17 O 3.145243 4.438618 3.035578 3.196051 3.462373 18 O 4.613231 2.967634 3.599345 4.084500 3.048845 19 H 4.487839 2.632729 3.991396 4.861513 3.480022 20 H 2.636159 4.477031 3.437526 4.038215 3.948259 21 C 4.406995 4.200931 3.718234 3.881221 3.637339 22 H 4.771838 4.529228 3.785548 3.690901 3.685042 23 H 5.204483 5.027485 4.770994 4.926157 4.704966 16 17 18 19 20 16 H 0.000000 17 O 3.881176 0.000000 18 O 3.190191 2.282465 0.000000 19 H 4.103995 3.254360 2.118223 0.000000 20 H 4.787113 2.115314 3.266567 2.694799 0.000000 21 C 3.736427 1.424157 1.417281 3.166301 3.168095 22 H 3.500511 2.061929 2.066252 4.056798 4.056558 23 H 4.805346 2.079864 2.074033 3.565390 3.553998 21 22 23 21 C 0.000000 22 H 1.094226 0.000000 23 H 1.104940 1.807892 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 -2.083886 -0.861674 -0.613791 2 6 0 -1.017818 -1.350277 0.347728 3 6 0 -1.178810 1.374130 0.224888 4 6 0 -2.085214 0.688452 -0.772588 5 1 0 -1.978062 -1.354502 -1.588628 6 1 0 -3.057002 -1.186851 -0.221566 7 1 0 -1.808319 0.982601 -1.794686 8 1 0 -3.108752 1.064589 -0.636146 9 6 0 0.739655 -0.698008 -0.880768 10 6 0 0.760497 0.682709 -0.919507 11 1 0 -1.084094 2.454097 0.122481 12 1 0 -0.833988 -2.423583 0.353017 13 6 0 -0.840737 0.784922 1.425853 14 1 0 -0.426078 1.390868 2.227556 15 6 0 -0.754588 -0.622985 1.496481 16 1 0 -0.267831 -1.094034 2.346411 17 8 0 1.768593 1.145442 -0.082840 18 8 0 1.805137 -1.136726 -0.078109 19 1 0 0.444750 -1.357785 -1.686632 20 1 0 0.438667 1.336840 -1.716614 21 6 0 2.584484 0.013435 0.201952 22 1 0 2.864699 0.028305 1.259586 23 1 0 3.484674 0.025496 -0.438677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9590145 1.0037552 0.9316555 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 649.8797191602 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.024191 -0.002375 -0.008375 Ang= 2.95 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=164758057. 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) = -500.490228253 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000646453 0.000726433 -0.000286175 2 6 -0.001490212 -0.000197008 0.000774100 3 6 0.000738167 0.000917504 -0.000555384 4 6 -0.000915724 -0.001080938 -0.000180673 5 1 0.000156427 0.000108583 -0.000220899 6 1 -0.000223793 0.000205419 -0.000158623 7 1 -0.000170248 -0.000142932 -0.000090936 8 1 -0.000002422 -0.000207140 0.000301652 9 6 0.004418480 -0.001829263 0.001017338 10 6 -0.000676231 0.001243868 0.003279505 11 1 -0.000355307 0.000076676 0.000004464 12 1 0.000158597 0.000026571 -0.000318548 13 6 -0.000365528 -0.000899011 0.000862214 14 1 -0.000156611 -0.000016869 0.000147746 15 6 0.000468350 0.000637467 -0.000264925 16 1 0.000194050 0.000135712 -0.000029877 17 8 0.001991923 0.000507128 -0.001724254 18 8 -0.002498295 -0.001143034 -0.001396960 19 1 0.000376569 -0.000388624 0.000376700 20 1 0.000637559 0.000115481 -0.000168542 21 6 -0.002252672 0.001213261 -0.000925755 22 1 -0.000422406 -0.000284419 -0.000475962 23 1 -0.000257126 0.000275134 0.000033795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418480 RMS 0.001028831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003664483 RMS 0.000529221 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00038 0.00238 0.00416 0.00501 Eigenvalues --- 0.01343 0.01459 0.01499 0.01623 0.02282 Eigenvalues --- 0.02372 0.02528 0.02891 0.03188 0.03494 Eigenvalues --- 0.03603 0.04078 0.04362 0.04637 0.05171 Eigenvalues --- 0.05182 0.05472 0.07026 0.07194 0.07492 Eigenvalues --- 0.07503 0.07953 0.08522 0.09087 0.09433 Eigenvalues --- 0.09625 0.10288 0.10657 0.10959 0.11804 Eigenvalues --- 0.11865 0.12611 0.14545 0.18518 0.18955 Eigenvalues --- 0.23055 0.25487 0.25745 0.25832 0.28628 Eigenvalues --- 0.29068 0.29881 0.30410 0.31505 0.31904 Eigenvalues --- 0.31952 0.32779 0.34001 0.35270 0.35273 Eigenvalues --- 0.35971 0.36064 0.38006 0.38792 0.39333 Eigenvalues --- 0.41504 0.41545 0.43829 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D69 1 -0.56807 -0.56371 -0.17077 0.16890 -0.15744 D72 R14 D60 D53 D28 1 0.15292 0.12117 -0.11834 0.11780 -0.11509 RFO step: Lambda0=2.979830019D-07 Lambda=-5.80408212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02715251 RMS(Int)= 0.00056611 Iteration 2 RMS(Cart)= 0.00058687 RMS(Int)= 0.00028117 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00028117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86576 0.00008 0.00000 -0.00324 -0.00330 2.86245 R2 2.94465 -0.00105 0.00000 -0.00215 -0.00231 2.94233 R3 2.07387 0.00017 0.00000 0.00083 0.00083 2.07470 R4 2.07572 0.00008 0.00000 0.00097 0.00097 2.07669 R5 4.23542 0.00045 0.00000 0.10504 0.10504 4.34046 R6 2.05781 0.00001 0.00000 -0.00032 -0.00032 2.05750 R7 2.61703 0.00026 0.00000 -0.00452 -0.00442 2.61262 R8 2.85760 0.00077 0.00000 0.00543 0.00537 2.86297 R9 4.45134 0.00052 0.00000 -0.09449 -0.09454 4.35681 R10 2.05780 0.00004 0.00000 0.00030 0.00030 2.05809 R11 2.60739 0.00083 0.00000 0.00657 0.00670 2.61410 R12 2.07688 0.00000 0.00000 -0.00047 -0.00047 2.07640 R13 2.07674 -0.00002 0.00000 -0.00077 -0.00077 2.07598 R14 2.61050 0.00201 0.00000 0.00474 0.00477 2.61528 R15 2.65369 -0.00366 0.00000 -0.02192 -0.02190 2.63179 R16 2.04553 -0.00018 0.00000 -0.00200 -0.00200 2.04353 R17 2.62556 -0.00133 0.00000 0.00666 0.00672 2.63228 R18 2.04129 0.00000 0.00000 0.00229 0.00229 2.04358 R19 2.05437 0.00004 0.00000 -0.00020 -0.00020 2.05417 R20 2.66887 -0.00034 0.00000 -0.00215 -0.00190 2.66698 R21 2.05381 0.00000 0.00000 0.00052 0.00052 2.05433 R22 2.69127 -0.00138 0.00000 -0.00840 -0.00848 2.68278 R23 2.67827 0.00023 0.00000 0.00769 0.00757 2.68585 R24 2.06779 -0.00056 0.00000 -0.00142 -0.00142 2.06637 R25 2.08803 -0.00022 0.00000 -0.00080 -0.00080 2.08724 A1 1.96679 0.00028 0.00000 0.00344 0.00278 1.96957 A2 1.92915 0.00003 0.00000 -0.00170 -0.00148 1.92767 A3 1.87654 0.00004 0.00000 0.00358 0.00377 1.88031 A4 1.93509 -0.00011 0.00000 0.00073 0.00089 1.93598 A5 1.90724 -0.00034 0.00000 -0.00344 -0.00321 1.90403 A6 1.84385 0.00008 0.00000 -0.00300 -0.00310 1.84075 A7 1.68096 0.00014 0.00000 -0.02336 -0.02317 1.65778 A8 2.02564 -0.00008 0.00000 0.00192 0.00168 2.02732 A9 2.08329 -0.00004 0.00000 0.01448 0.01367 2.09696 A10 1.72858 -0.00036 0.00000 0.00041 0.00045 1.72903 A11 1.72418 0.00006 0.00000 -0.02234 -0.02219 1.70199 A12 2.07317 0.00019 0.00000 0.00511 0.00493 2.07810 A13 1.61073 0.00013 0.00000 0.01963 0.01971 1.63044 A14 2.02618 0.00002 0.00000 -0.00487 -0.00507 2.02111 A15 2.12631 -0.00031 0.00000 -0.01084 -0.01161 2.11470 A16 1.74549 0.00005 0.00000 0.00012 0.00018 1.74567 A17 1.66674 0.00003 0.00000 0.02474 0.02490 1.69164 A18 2.07608 0.00022 0.00000 -0.00027 -0.00054 2.07555 A19 1.96421 0.00011 0.00000 0.00389 0.00325 1.96746 A20 1.93993 -0.00013 0.00000 -0.00288 -0.00275 1.93718 A21 1.90564 -0.00014 0.00000 0.00043 0.00069 1.90634 A22 1.91886 0.00005 0.00000 -0.00004 0.00017 1.91903 A23 1.89776 0.00002 0.00000 -0.00574 -0.00555 1.89221 A24 1.83228 0.00009 0.00000 0.00425 0.00415 1.83642 A25 1.89450 -0.00041 0.00000 -0.02525 -0.02548 1.86901 A26 1.76271 0.00017 0.00000 0.00721 0.00744 1.77015 A27 1.58785 -0.00006 0.00000 -0.03413 -0.03375 1.55410 A28 1.89319 0.00067 0.00000 0.01061 0.01036 1.90355 A29 2.20489 0.00017 0.00000 0.01706 0.01603 2.22092 A30 2.02843 -0.00070 0.00000 0.00477 0.00431 2.03273 A31 1.84142 -0.00008 0.00000 0.02588 0.02561 1.86703 A32 1.77934 0.00079 0.00000 0.01624 0.01647 1.79581 A33 1.50622 0.00011 0.00000 0.03238 0.03299 1.53921 A34 1.90386 0.00017 0.00000 -0.00391 -0.00484 1.89902 A35 2.24139 -0.00013 0.00000 -0.01834 -0.01959 2.22181 A36 2.04750 -0.00039 0.00000 -0.01257 -0.01380 2.03370 A37 2.09130 0.00011 0.00000 0.00308 0.00309 2.09439 A38 2.07622 -0.00014 0.00000 -0.00592 -0.00599 2.07023 A39 2.08921 0.00004 0.00000 0.00097 0.00101 2.09022 A40 2.06060 0.00018 0.00000 0.00728 0.00718 2.06778 A41 2.10157 0.00004 0.00000 -0.00274 -0.00270 2.09887 A42 2.09266 -0.00017 0.00000 -0.00258 -0.00253 2.09013 A43 1.84561 -0.00155 0.00000 0.00210 0.00190 1.84751 A44 1.85109 -0.00134 0.00000 -0.00546 -0.00568 1.84541 A45 1.86555 0.00210 0.00000 0.00720 0.00695 1.87250 A46 1.90624 -0.00051 0.00000 0.00660 0.00674 1.91299 A47 1.91997 -0.00061 0.00000 -0.00246 -0.00246 1.91750 A48 1.92074 -0.00081 0.00000 -0.00989 -0.00981 1.91092 A49 1.92014 -0.00036 0.00000 -0.00186 -0.00184 1.91830 A50 1.93009 0.00024 0.00000 0.00063 0.00061 1.93071 D1 -1.13500 -0.00034 0.00000 -0.02719 -0.02698 -1.16198 D2 -2.93795 0.00000 0.00000 -0.01575 -0.01567 -2.95362 D3 0.67673 -0.00020 0.00000 -0.06396 -0.06400 0.61273 D4 1.04103 -0.00026 0.00000 -0.02498 -0.02488 1.01614 D5 -0.76192 0.00009 0.00000 -0.01353 -0.01357 -0.77549 D6 2.85275 -0.00011 0.00000 -0.06174 -0.06190 2.79086 D7 3.04547 -0.00012 0.00000 -0.02742 -0.02723 3.01824 D8 1.24252 0.00023 0.00000 -0.01598 -0.01592 1.22660 D9 -1.42599 0.00002 0.00000 -0.06419 -0.06425 -1.49024 D10 -0.15905 0.00016 0.00000 0.07392 0.07394 -0.08511 D11 2.00195 0.00021 0.00000 0.07458 0.07449 2.07643 D12 -2.26806 0.00016 0.00000 0.07835 0.07836 -2.18970 D13 -2.33182 0.00000 0.00000 0.07302 0.07312 -2.25870 D14 -0.17082 0.00005 0.00000 0.07367 0.07367 -0.09716 D15 1.84235 0.00000 0.00000 0.07744 0.07754 1.91989 D16 1.92595 0.00016 0.00000 0.07829 0.07828 2.00423 D17 -2.19623 0.00021 0.00000 0.07894 0.07882 -2.11741 D18 -0.18306 0.00016 0.00000 0.08271 0.08270 -0.10036 D19 1.17400 -0.00009 0.00000 -0.02192 -0.02147 1.15253 D20 -3.12071 0.00058 0.00000 -0.01594 -0.01588 -3.13659 D21 -1.07927 -0.00013 0.00000 -0.01794 -0.01822 -1.09748 D22 -3.05458 -0.00021 0.00000 -0.02541 -0.02501 -3.07959 D23 -1.06611 0.00046 0.00000 -0.01943 -0.01942 -1.08553 D24 0.97534 -0.00025 0.00000 -0.02143 -0.02176 0.95358 D25 -0.93932 -0.00009 0.00000 -0.02617 -0.02579 -0.96512 D26 1.04915 0.00058 0.00000 -0.02020 -0.02021 1.02894 D27 3.09059 -0.00013 0.00000 -0.02219 -0.02255 3.06805 D28 -0.61877 0.00028 0.00000 0.03225 0.03247 -0.58630 D29 2.77661 0.00008 0.00000 0.02395 0.02410 2.80071 D30 1.16833 0.00047 0.00000 -0.00491 -0.00491 1.16342 D31 -1.71947 0.00027 0.00000 -0.01321 -0.01328 -1.73275 D32 3.00873 0.00014 0.00000 -0.01651 -0.01648 2.99226 D33 0.12093 -0.00005 0.00000 -0.02481 -0.02484 0.09608 D34 1.28690 -0.00003 0.00000 -0.02268 -0.02288 1.26401 D35 -0.88575 0.00002 0.00000 -0.02172 -0.02178 -0.90753 D36 -2.88277 -0.00012 0.00000 -0.02359 -0.02374 -2.90651 D37 3.07260 0.00010 0.00000 -0.01326 -0.01344 3.05915 D38 0.89995 0.00015 0.00000 -0.01229 -0.01234 0.88761 D39 -1.09707 0.00001 0.00000 -0.01416 -0.01430 -1.11137 D40 -0.42198 -0.00011 0.00000 -0.06301 -0.06299 -0.48497 D41 -2.59462 -0.00005 0.00000 -0.06204 -0.06188 -2.65651 D42 1.69154 -0.00020 0.00000 -0.06391 -0.06385 1.62769 D43 -1.07928 0.00030 0.00000 -0.02016 -0.02050 -1.09978 D44 -3.06761 -0.00017 0.00000 -0.03151 -0.03159 -3.09920 D45 1.17093 0.00018 0.00000 -0.02586 -0.02573 1.14520 D46 -3.12133 0.00025 0.00000 -0.01947 -0.01974 -3.14107 D47 1.17351 -0.00022 0.00000 -0.03082 -0.03082 1.14269 D48 -0.87113 0.00013 0.00000 -0.02517 -0.02496 -0.89609 D49 1.05494 0.00000 0.00000 -0.02571 -0.02597 1.02898 D50 -0.93339 -0.00046 0.00000 -0.03705 -0.03705 -0.97044 D51 -2.97804 -0.00011 0.00000 -0.03141 -0.03119 -3.00923 D52 -2.84784 0.00013 0.00000 0.02408 0.02392 -2.82392 D53 0.53948 0.00007 0.00000 0.03247 0.03225 0.57173 D54 1.75740 0.00000 0.00000 -0.01317 -0.01304 1.74436 D55 -1.13846 -0.00005 0.00000 -0.00478 -0.00472 -1.14317 D56 -0.06896 -0.00012 0.00000 -0.02801 -0.02809 -0.09705 D57 -2.96482 -0.00018 0.00000 -0.01962 -0.01977 -2.98459 D58 -0.06754 0.00001 0.00000 0.03025 0.03017 -0.03738 D59 1.83250 0.00094 0.00000 0.05899 0.05889 1.89139 D60 -1.77334 -0.00002 0.00000 -0.02753 -0.02702 -1.80036 D61 -1.96850 -0.00031 0.00000 0.02877 0.02885 -1.93965 D62 -0.06846 0.00062 0.00000 0.05751 0.05758 -0.01088 D63 2.60890 -0.00034 0.00000 -0.02901 -0.02834 2.58056 D64 1.77566 -0.00034 0.00000 -0.02834 -0.02883 1.74683 D65 -2.60748 0.00059 0.00000 0.00041 -0.00011 -2.60759 D66 0.06987 -0.00036 0.00000 -0.08611 -0.08602 -0.01615 D67 -2.13731 -0.00019 0.00000 -0.01288 -0.01268 -2.15000 D68 -0.14786 -0.00033 0.00000 -0.03392 -0.03399 -0.18185 D69 2.45976 -0.00003 0.00000 0.02119 0.02098 2.48074 D70 2.19671 -0.00038 0.00000 -0.02118 -0.02124 2.17547 D71 0.25512 -0.00071 0.00000 -0.05607 -0.05576 0.19936 D72 -2.48062 0.00006 0.00000 0.02164 0.02180 -2.45882 D73 -0.00170 -0.00021 0.00000 -0.01832 -0.01832 -0.02002 D74 2.88745 0.00001 0.00000 -0.01010 -0.01003 2.87741 D75 -2.89786 -0.00028 0.00000 -0.01024 -0.01032 -2.90818 D76 -0.00871 -0.00006 0.00000 -0.00202 -0.00203 -0.01075 D77 -0.34375 0.00011 0.00000 0.03308 0.03318 -0.31057 D78 -2.42123 0.00015 0.00000 0.03719 0.03722 -2.38402 D79 1.74054 0.00057 0.00000 0.03373 0.03369 1.77423 D80 0.30289 0.00038 0.00000 0.00091 0.00076 0.30365 D81 2.37096 0.00055 0.00000 0.00760 0.00747 2.37843 D82 -1.78128 0.00008 0.00000 0.00065 0.00064 -1.78064 Item Value Threshold Converged? Maximum Force 0.003664 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.120634 0.001800 NO RMS Displacement 0.027165 0.001200 NO Predicted change in Energy=-3.350080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128396 -0.787956 -0.584636 2 6 0 -1.090261 -1.365142 0.355357 3 6 0 -1.126338 1.367700 0.359459 4 6 0 -2.102700 0.768134 -0.631761 5 1 0 -2.013355 -1.212627 -1.590501 6 1 0 -3.116421 -1.120796 -0.237229 7 1 0 -1.876425 1.127569 -1.645138 8 1 0 -3.106500 1.153479 -0.406528 9 6 0 0.712224 -0.671354 -0.887755 10 6 0 0.721246 0.712146 -0.853849 11 1 0 -1.008864 2.449483 0.313920 12 1 0 -0.935130 -2.441219 0.296721 13 6 0 -0.799424 0.708018 1.530581 14 1 0 -0.347620 1.254685 2.354379 15 6 0 -0.768562 -0.702938 1.525573 16 1 0 -0.284295 -1.234902 2.340620 17 8 0 1.782499 1.134867 -0.056770 18 8 0 1.774224 -1.152020 -0.125728 19 1 0 0.374568 -1.304074 -1.697114 20 1 0 0.405203 1.388909 -1.635874 21 6 0 2.577399 -0.018469 0.174330 22 1 0 2.878128 -0.052303 1.225093 23 1 0 3.464296 -0.001053 -0.483752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514746 0.000000 3 C 2.557789 2.733083 0.000000 4 C 1.557015 2.559356 1.515017 0.000000 5 H 1.097882 2.159103 3.353688 2.202403 0.000000 6 H 1.098939 2.125133 3.241770 2.179757 1.748295 7 H 2.203949 3.291450 2.153764 1.098785 2.344835 8 H 2.181187 3.314987 2.133932 1.098560 2.862728 9 C 2.859125 2.296872 3.015558 3.171980 2.866288 10 C 3.231601 3.009795 2.305523 2.833219 3.424245 11 H 3.541435 3.815719 1.089096 2.217594 4.248161 12 H 2.221250 1.088781 3.814231 3.539102 2.496720 13 C 2.911743 2.400777 1.383322 2.525444 3.860526 14 H 3.997668 3.378032 2.144500 3.497723 4.942103 15 C 2.511843 1.382537 2.403200 2.932246 3.393996 16 H 3.486773 2.146582 3.377509 4.019178 4.294631 17 O 4.389874 3.830489 2.947676 3.944602 4.719276 18 O 3.946338 2.912411 3.872681 4.355870 4.061402 19 H 2.787260 2.522318 3.690608 3.400865 2.392050 20 H 3.501852 3.712979 2.515437 2.771856 3.552389 21 C 4.828317 3.911269 3.958965 4.813715 5.061191 22 H 5.374160 4.269438 4.336068 5.378632 5.761990 23 H 5.648681 4.827922 4.863991 5.621833 5.718170 6 7 8 9 10 6 H 0.000000 7 H 2.928301 0.000000 8 H 2.280588 1.745827 0.000000 9 C 3.909438 3.242044 4.259606 0.000000 10 C 4.297393 2.747109 3.878983 1.383945 0.000000 11 H 4.182398 2.517544 2.568803 3.761089 2.715752 12 H 2.605120 4.170503 4.258081 2.692430 3.743141 13 C 3.440667 3.379519 3.045230 3.167979 2.828066 14 H 4.474997 4.283636 3.904391 3.917184 3.424843 15 C 2.965555 3.825118 3.556016 2.831585 3.143826 16 H 3.831352 4.899226 4.606085 3.425353 3.873853 17 O 5.396295 3.988821 4.901529 2.257977 1.392941 18 O 4.892016 4.564249 5.405150 1.392685 2.261424 19 H 3.788385 3.313995 4.452304 1.081392 2.212787 20 H 4.544960 2.296565 3.728106 2.213284 1.081413 21 C 5.814129 4.945747 5.832458 2.243471 2.244160 22 H 6.262163 5.677685 6.319167 3.088445 3.091686 23 H 6.679853 5.580851 6.671901 2.861193 2.858312 11 12 13 14 15 11 H 0.000000 12 H 4.891288 0.000000 13 C 2.134673 3.385044 0.000000 14 H 2.455251 4.270694 1.087021 0.000000 15 C 3.385795 2.135285 1.411303 2.167118 0.000000 16 H 4.266990 2.460957 2.167132 2.490430 1.087107 17 O 3.107626 4.505426 3.060753 3.219535 3.519837 18 O 4.572712 3.030033 3.581447 4.055291 3.065001 19 H 4.477425 2.642685 3.980551 4.845967 3.471861 20 H 2.631749 4.494585 3.455601 4.062866 3.968413 21 C 4.355635 4.268789 3.710813 3.863842 3.672848 22 H 4.711463 4.594533 3.767732 3.659093 3.716445 23 H 5.162419 5.091022 4.768608 4.915544 4.737839 16 17 18 19 20 16 H 0.000000 17 O 3.954103 0.000000 18 O 3.213603 2.287942 0.000000 19 H 4.091721 3.259054 2.109837 0.000000 20 H 4.813761 2.110699 3.257466 2.693854 0.000000 21 C 3.789698 1.419668 1.421289 3.163470 3.158478 22 H 3.555821 2.062269 2.062208 4.046485 4.046923 23 H 4.852978 2.073902 2.075873 3.566024 3.552102 21 22 23 21 C 0.000000 22 H 1.093475 0.000000 23 H 1.104519 1.807311 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 -2.093740 -0.806865 -0.668001 2 6 0 -1.079932 -1.362463 0.310753 3 6 0 -1.125480 1.369823 0.263013 4 6 0 -2.072091 0.748176 -0.743346 5 1 0 -1.949565 -1.249620 -1.662247 6 1 0 -3.089817 -1.137109 -0.341754 7 1 0 -1.819207 1.089686 -1.756632 8 1 0 -3.083032 1.133664 -0.553003 9 6 0 0.753739 -0.684700 -0.895030 10 6 0 0.757079 0.699215 -0.886636 11 1 0 -1.010505 2.451034 0.200601 12 1 0 -0.919555 -2.438821 0.276436 13 6 0 -0.828705 0.733220 1.454751 14 1 0 -0.401654 1.296813 2.280345 15 6 0 -0.792879 -0.677456 1.476847 16 1 0 -0.329437 -1.192334 2.314656 17 8 0 1.794506 1.140792 -0.068687 18 8 0 1.795977 -1.146995 -0.095283 19 1 0 0.440689 -1.333615 -1.701452 20 1 0 0.460389 1.360140 -1.689511 21 6 0 2.586685 -0.004930 0.205598 22 1 0 2.858455 -0.018129 1.264680 23 1 0 3.491317 0.003800 -0.428063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543208 0.9999093 0.9281521 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 649.2810899258 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.017033 0.001887 0.006649 Ang= -2.11 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=164758057. 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) = -500.490522476 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.000195267 -0.000055242 0.000137947 2 6 -0.000030921 0.000011815 -0.000169563 3 6 -0.000114902 -0.000174716 0.000341715 4 6 0.000229357 0.000064989 0.000028059 5 1 0.000180830 0.000015150 0.000014808 6 1 -0.000002906 -0.000080746 -0.000193404 7 1 -0.000187644 0.000064915 0.000007838 8 1 -0.000001672 -0.000026004 0.000176962 9 6 -0.000843893 0.000468161 0.000159452 10 6 0.000778160 -0.000506709 -0.000179910 11 1 0.000191842 -0.000056022 -0.000090142 12 1 -0.000116398 -0.000019115 0.000027080 13 6 -0.000159996 0.000272186 -0.000486057 14 1 -0.000032078 0.000031727 0.000028886 15 6 0.000039228 -0.000085590 0.000231999 16 1 -0.000037366 -0.000002231 -0.000008138 17 8 -0.000564594 0.000298635 -0.000096971 18 8 0.000782836 0.000357298 -0.000015322 19 1 0.000127566 0.000040573 -0.000080209 20 1 -0.000110662 0.000014877 0.000095187 21 6 -0.000008712 -0.000634453 0.000044936 22 1 0.000047515 0.000151085 0.000015543 23 1 0.000029678 -0.000150583 0.000009306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843893 RMS 0.000253422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457494 RMS 0.000098152 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00020 0.00321 0.00475 0.00502 Eigenvalues --- 0.01344 0.01461 0.01499 0.01623 0.02283 Eigenvalues --- 0.02381 0.02528 0.02892 0.03188 0.03520 Eigenvalues --- 0.03615 0.04079 0.04362 0.04643 0.05176 Eigenvalues --- 0.05188 0.05479 0.07030 0.07199 0.07494 Eigenvalues --- 0.07504 0.07953 0.08524 0.09101 0.09475 Eigenvalues --- 0.09627 0.10292 0.10657 0.10966 0.11808 Eigenvalues --- 0.11867 0.12632 0.14561 0.18579 0.18974 Eigenvalues --- 0.23101 0.25500 0.25777 0.25874 0.28653 Eigenvalues --- 0.29170 0.29884 0.30414 0.31509 0.31908 Eigenvalues --- 0.31986 0.32779 0.34004 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38037 0.38793 0.39352 Eigenvalues --- 0.41535 0.41570 0.43843 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.57098 0.56086 -0.17082 0.16831 0.15672 D72 R14 D28 D53 D64 1 -0.15352 -0.12125 0.11706 -0.11609 -0.11427 RFO step: Lambda0=6.639700991D-07 Lambda=-2.55098853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05944614 RMS(Int)= 0.00223145 Iteration 2 RMS(Cart)= 0.00276896 RMS(Int)= 0.00058400 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00058399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86245 -0.00007 0.00000 0.00008 0.00018 2.86264 R2 2.94233 0.00002 0.00000 0.00229 0.00247 2.94480 R3 2.07470 0.00000 0.00000 0.00152 0.00152 2.07621 R4 2.07669 -0.00003 0.00000 -0.00109 -0.00109 2.07560 R5 4.34046 0.00013 0.00000 -0.00435 -0.00438 4.33607 R6 2.05750 0.00000 0.00000 0.00057 0.00057 2.05807 R7 2.61262 0.00010 0.00000 0.00255 0.00256 2.61518 R8 2.86297 -0.00012 0.00000 -0.00234 -0.00230 2.86067 R9 4.35681 0.00012 0.00000 0.00192 0.00186 4.35867 R10 2.05809 -0.00003 0.00000 -0.00077 -0.00077 2.05732 R11 2.61410 -0.00043 0.00000 -0.00373 -0.00376 2.61034 R12 2.07640 -0.00003 0.00000 -0.00167 -0.00167 2.07473 R13 2.07598 0.00003 0.00000 0.00084 0.00084 2.07682 R14 2.61528 -0.00038 0.00000 -0.00271 -0.00317 2.61210 R15 2.63179 0.00046 0.00000 0.00499 0.00492 2.63671 R16 2.04353 0.00000 0.00000 0.00039 0.00039 2.04393 R17 2.63228 -0.00023 0.00000 -0.00419 -0.00431 2.62796 R18 2.04358 -0.00003 0.00000 -0.00043 -0.00043 2.04314 R19 2.05417 0.00003 0.00000 0.00042 0.00042 2.05459 R20 2.66698 0.00011 0.00000 0.00066 0.00063 2.66761 R21 2.05433 -0.00002 0.00000 -0.00026 -0.00026 2.05407 R22 2.68278 0.00035 0.00000 0.00711 0.00734 2.69012 R23 2.68585 -0.00044 0.00000 -0.00700 -0.00674 2.67911 R24 2.06637 0.00002 0.00000 0.00061 0.00061 2.06698 R25 2.08724 0.00002 0.00000 0.00001 0.00001 2.08725 A1 1.96957 -0.00009 0.00000 0.00043 -0.00285 1.96672 A2 1.92767 -0.00001 0.00000 -0.01037 -0.00931 1.91835 A3 1.88031 0.00004 0.00000 0.01033 0.01130 1.89161 A4 1.93598 0.00003 0.00000 0.00062 0.00147 1.93745 A5 1.90403 0.00006 0.00000 0.00316 0.00420 1.90823 A6 1.84075 -0.00003 0.00000 -0.00394 -0.00441 1.83634 A7 1.65778 0.00001 0.00000 -0.02260 -0.02329 1.63449 A8 2.02732 -0.00004 0.00000 -0.00795 -0.00705 2.02027 A9 2.09696 0.00000 0.00000 0.01523 0.01430 2.11126 A10 1.72903 0.00005 0.00000 0.01308 0.01324 1.74227 A11 1.70199 -0.00002 0.00000 -0.00147 -0.00095 1.70105 A12 2.07810 0.00002 0.00000 -0.00253 -0.00253 2.07557 A13 1.63044 0.00001 0.00000 0.02323 0.02260 1.65304 A14 2.02111 0.00000 0.00000 0.00510 0.00606 2.02717 A15 2.11470 0.00001 0.00000 -0.01448 -0.01556 2.09913 A16 1.74567 -0.00007 0.00000 -0.01850 -0.01831 1.72736 A17 1.69164 0.00004 0.00000 0.00936 0.00988 1.70152 A18 2.07555 0.00000 0.00000 0.00336 0.00340 2.07894 A19 1.96746 0.00006 0.00000 0.00538 0.00199 1.96946 A20 1.93718 -0.00003 0.00000 -0.00109 -0.00018 1.93700 A21 1.90634 0.00001 0.00000 -0.00237 -0.00131 1.90502 A22 1.91903 -0.00001 0.00000 0.00694 0.00805 1.92707 A23 1.89221 -0.00005 0.00000 -0.01257 -0.01158 1.88063 A24 1.83642 0.00000 0.00000 0.00310 0.00261 1.83903 A25 1.86901 0.00008 0.00000 0.00549 0.00443 1.87345 A26 1.77015 0.00014 0.00000 0.03075 0.03130 1.80145 A27 1.55410 -0.00003 0.00000 -0.00784 -0.00736 1.54674 A28 1.90355 -0.00011 0.00000 -0.00622 -0.00610 1.89745 A29 2.22092 -0.00001 0.00000 -0.00382 -0.00422 2.21670 A30 2.03273 0.00003 0.00000 -0.00320 -0.00325 2.02948 A31 1.86703 -0.00003 0.00000 -0.00285 -0.00385 1.86318 A32 1.79581 -0.00004 0.00000 -0.01974 -0.01918 1.77663 A33 1.53921 -0.00004 0.00000 0.00506 0.00551 1.54472 A34 1.89902 0.00012 0.00000 0.00754 0.00781 1.90684 A35 2.22181 0.00000 0.00000 0.00111 0.00074 2.22254 A36 2.03370 -0.00007 0.00000 -0.00068 -0.00068 2.03302 A37 2.09439 -0.00005 0.00000 0.00365 0.00399 2.09838 A38 2.07023 0.00009 0.00000 -0.00064 -0.00141 2.06882 A39 2.09022 -0.00003 0.00000 -0.00052 -0.00014 2.09008 A40 2.06778 -0.00012 0.00000 0.00086 0.00014 2.06792 A41 2.09887 0.00005 0.00000 -0.00358 -0.00325 2.09562 A42 2.09013 0.00006 0.00000 0.00065 0.00100 2.09113 A43 1.84751 0.00003 0.00000 -0.00096 -0.00138 1.84614 A44 1.84541 0.00009 0.00000 0.00620 0.00591 1.85132 A45 1.87250 -0.00013 0.00000 0.00044 0.00044 1.87295 A46 1.91299 -0.00005 0.00000 -0.00469 -0.00476 1.90823 A47 1.91750 0.00013 0.00000 0.00139 0.00145 1.91895 A48 1.91092 0.00017 0.00000 0.00661 0.00653 1.91745 A49 1.91830 -0.00009 0.00000 -0.00150 -0.00142 1.91688 A50 1.93071 -0.00004 0.00000 -0.00215 -0.00215 1.92855 D1 -1.16198 0.00003 0.00000 -0.09292 -0.09249 -1.25448 D2 -2.95362 -0.00003 0.00000 -0.09432 -0.09409 -3.04771 D3 0.61273 0.00001 0.00000 -0.10527 -0.10519 0.50754 D4 1.01614 -0.00001 0.00000 -0.09978 -0.09977 0.91637 D5 -0.77549 -0.00006 0.00000 -0.10118 -0.10137 -0.87686 D6 2.79086 -0.00003 0.00000 -0.11213 -0.11247 2.67838 D7 3.01824 -0.00002 0.00000 -0.10413 -0.10367 2.91456 D8 1.22660 -0.00008 0.00000 -0.10554 -0.10527 1.12133 D9 -1.49024 -0.00005 0.00000 -0.11649 -0.11638 -1.60661 D10 -0.08511 0.00003 0.00000 0.14798 0.14793 0.06282 D11 2.07643 0.00005 0.00000 0.16028 0.15989 2.23633 D12 -2.18970 0.00005 0.00000 0.16201 0.16217 -2.02753 D13 -2.25870 0.00009 0.00000 0.16087 0.16121 -2.09749 D14 -0.09716 0.00011 0.00000 0.17317 0.17317 0.07601 D15 1.91989 0.00010 0.00000 0.17490 0.17545 2.09534 D16 2.00423 0.00007 0.00000 0.16343 0.16324 2.16747 D17 -2.11741 0.00008 0.00000 0.17572 0.17520 -1.94221 D18 -0.10036 0.00008 0.00000 0.17746 0.17748 0.07712 D19 1.15253 0.00001 0.00000 -0.04045 -0.04165 1.11088 D20 -3.13659 -0.00001 0.00000 -0.03219 -0.03299 3.11361 D21 -1.09748 0.00002 0.00000 -0.03461 -0.03532 -1.13280 D22 -3.07959 -0.00001 0.00000 -0.05135 -0.05190 -3.13149 D23 -1.08553 -0.00004 0.00000 -0.04309 -0.04324 -1.12877 D24 0.95358 -0.00001 0.00000 -0.04551 -0.04557 0.90801 D25 -0.96512 0.00001 0.00000 -0.05110 -0.05144 -1.01656 D26 1.02894 -0.00002 0.00000 -0.04284 -0.04278 0.98617 D27 3.06805 0.00002 0.00000 -0.04526 -0.04511 3.02294 D28 -0.58630 -0.00006 0.00000 0.00316 0.00375 -0.58255 D29 2.80071 -0.00004 0.00000 0.01255 0.01302 2.81373 D30 1.16342 -0.00007 0.00000 -0.02079 -0.02109 1.14233 D31 -1.73275 -0.00004 0.00000 -0.01140 -0.01183 -1.74458 D32 2.99226 -0.00002 0.00000 -0.00698 -0.00679 2.98547 D33 0.09608 0.00001 0.00000 0.00240 0.00248 0.09856 D34 1.26401 -0.00002 0.00000 -0.09138 -0.09174 1.17227 D35 -0.90753 -0.00003 0.00000 -0.09912 -0.09912 -1.00665 D36 -2.90651 0.00000 0.00000 -0.09957 -0.10005 -3.00656 D37 3.05915 -0.00009 0.00000 -0.09946 -0.09964 2.95952 D38 0.88761 -0.00009 0.00000 -0.10720 -0.10702 0.78059 D39 -1.11137 -0.00007 0.00000 -0.10765 -0.10795 -1.21932 D40 -0.48497 -0.00008 0.00000 -0.11450 -0.11446 -0.59943 D41 -2.65651 -0.00009 0.00000 -0.12225 -0.12185 -2.77836 D42 1.62769 -0.00006 0.00000 -0.12270 -0.12278 1.50492 D43 -1.09978 0.00000 0.00000 -0.04504 -0.04392 -1.14370 D44 -3.09920 -0.00010 0.00000 -0.04366 -0.04284 3.14114 D45 1.14520 -0.00001 0.00000 -0.04258 -0.04191 1.10328 D46 -3.14107 0.00001 0.00000 -0.05269 -0.05218 3.08993 D47 1.14269 -0.00009 0.00000 -0.05130 -0.05111 1.09159 D48 -0.89609 0.00000 0.00000 -0.05023 -0.05018 -0.94627 D49 1.02898 0.00002 0.00000 -0.05422 -0.05386 0.97512 D50 -0.97044 -0.00008 0.00000 -0.05284 -0.05278 -1.02323 D51 -3.00923 0.00000 0.00000 -0.05177 -0.05185 -3.06108 D52 -2.82392 0.00004 0.00000 0.02528 0.02475 -2.79917 D53 0.57173 0.00003 0.00000 0.01442 0.01378 0.58552 D54 1.74436 0.00000 0.00000 -0.00514 -0.00469 1.73967 D55 -1.14317 -0.00001 0.00000 -0.01601 -0.01566 -1.15883 D56 -0.09705 0.00005 0.00000 0.00999 0.00990 -0.08715 D57 -2.98459 0.00004 0.00000 -0.00087 -0.00106 -2.98565 D58 -0.03738 0.00003 0.00000 0.06195 0.06196 0.02458 D59 1.89139 0.00001 0.00000 0.04131 0.04159 1.93298 D60 -1.80036 0.00011 0.00000 0.05704 0.05747 -1.74289 D61 -1.93965 -0.00012 0.00000 0.02684 0.02660 -1.91304 D62 -0.01088 -0.00014 0.00000 0.00620 0.00624 -0.00464 D63 2.58056 -0.00004 0.00000 0.02193 0.02211 2.60267 D64 1.74683 0.00005 0.00000 0.05421 0.05378 1.80061 D65 -2.60759 0.00004 0.00000 0.03357 0.03342 -2.57417 D66 -0.01615 0.00013 0.00000 0.04930 0.04929 0.03314 D67 -2.15000 -0.00003 0.00000 -0.01227 -0.01158 -2.16158 D68 -0.18185 0.00009 0.00000 0.00574 0.00566 -0.17620 D69 2.48074 -0.00007 0.00000 -0.01840 -0.01845 2.46229 D70 2.17547 0.00006 0.00000 -0.02643 -0.02714 2.14833 D71 0.19936 0.00007 0.00000 -0.01694 -0.01685 0.18251 D72 -2.45882 -0.00003 0.00000 -0.03103 -0.03091 -2.48973 D73 -0.02002 0.00002 0.00000 0.03999 0.03995 0.01992 D74 2.87741 -0.00001 0.00000 0.03004 0.03009 2.90751 D75 -2.90818 0.00002 0.00000 0.02852 0.02842 -2.87976 D76 -0.01075 -0.00001 0.00000 0.01857 0.01857 0.00782 D77 -0.31057 0.00000 0.00000 0.02108 0.02089 -0.28969 D78 -2.38402 -0.00011 0.00000 0.01550 0.01545 -2.36856 D79 1.77423 -0.00012 0.00000 0.02031 0.02026 1.79448 D80 0.30365 -0.00009 0.00000 -0.01625 -0.01609 0.28756 D81 2.37843 -0.00012 0.00000 -0.01796 -0.01793 2.36050 D82 -1.78064 -0.00012 0.00000 -0.01733 -0.01730 -1.79794 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.286662 0.001800 NO RMS Displacement 0.059434 0.001200 NO Predicted change in Energy=-1.931308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103544 -0.771260 -0.625514 2 6 0 -1.116268 -1.364404 0.358463 3 6 0 -1.097918 1.367110 0.358102 4 6 0 -2.126628 0.786454 -0.588572 5 1 0 -1.888428 -1.138071 -1.638571 6 1 0 -3.104291 -1.155534 -0.386270 7 1 0 -2.000088 1.205490 -1.595440 8 1 0 -3.117662 1.124507 -0.254833 9 6 0 0.714982 -0.707290 -0.857962 10 6 0 0.716661 0.674690 -0.886018 11 1 0 -0.944155 2.443218 0.298170 12 1 0 -0.992595 -2.445412 0.311231 13 6 0 -0.776843 0.706426 1.527923 14 1 0 -0.301295 1.241750 2.346077 15 6 0 -0.798008 -0.705045 1.532821 16 1 0 -0.345470 -1.249441 2.357650 17 8 0 1.780195 1.147514 -0.124923 18 8 0 1.787988 -1.140573 -0.078381 19 1 0 0.396916 -1.374109 -1.647925 20 1 0 0.375393 1.314785 -1.687749 21 6 0 2.580242 0.008130 0.172114 22 1 0 2.872370 0.035527 1.225825 23 1 0 3.473943 -0.004322 -0.476820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514841 0.000000 3 C 2.559572 2.731575 0.000000 4 C 1.558323 2.558103 1.513803 0.000000 5 H 1.098685 2.153045 3.299628 2.205229 0.000000 6 H 1.098362 2.133188 3.308074 2.183590 1.745534 7 H 2.204314 3.347122 2.157860 1.097901 2.346616 8 H 2.181691 3.252136 2.124598 1.099004 2.923185 9 C 2.828818 2.294552 3.011403 3.221582 2.751848 10 C 3.179967 3.011024 2.306507 2.860989 3.261737 11 H 3.539808 3.811987 1.088689 2.220230 4.179503 12 H 2.216864 1.089085 3.814265 3.541276 2.512645 13 C 2.929331 2.402328 1.381330 2.511548 3.829422 14 H 4.016299 3.377399 2.145312 3.485871 4.905095 15 C 2.523335 1.383893 2.400778 2.913779 3.381458 16 H 3.495533 2.145715 3.377974 3.999702 4.285196 17 O 4.360701 3.864310 2.926614 3.950773 4.579719 18 O 3.947122 2.945444 3.848044 4.392944 3.993775 19 H 2.767860 2.513049 3.711193 3.486909 2.297520 20 H 3.409553 3.686474 2.521683 2.783421 3.338234 21 C 4.814718 3.947501 3.925593 4.831052 4.955943 22 H 5.370110 4.315247 4.276592 5.370839 5.678670 23 H 5.631933 4.859790 4.845599 5.657227 5.602685 6 7 8 9 10 6 H 0.000000 7 H 2.873289 0.000000 8 H 2.283865 1.747214 0.000000 9 C 3.874308 3.402088 4.290502 0.000000 10 C 4.266046 2.857579 3.911875 1.382265 0.000000 11 H 4.252724 2.496543 2.601720 3.743671 2.699685 12 H 2.570906 4.240227 4.192930 2.702573 3.753665 13 C 3.542321 3.391281 2.971943 3.149060 2.838780 14 H 4.590149 4.292175 3.835414 3.885542 3.435728 15 C 3.033940 3.857610 3.453080 2.829309 3.169964 16 H 3.892173 4.938762 4.488402 3.429088 3.918135 17 O 5.406528 4.056640 4.899634 2.261044 1.390659 18 O 4.901981 4.706910 5.406212 1.395287 2.257255 19 H 3.728002 3.521749 4.531672 1.081599 2.209144 20 H 4.461449 2.379785 3.780329 2.211934 1.081183 21 C 5.829222 5.053449 5.821915 2.247683 2.244299 22 H 6.303805 5.750582 6.265677 3.090027 3.084718 23 H 6.678822 5.716640 6.691248 2.872508 2.868990 11 12 13 14 15 11 H 0.000000 12 H 4.888888 0.000000 13 C 2.134650 3.385406 0.000000 14 H 2.459820 4.267746 1.087241 0.000000 15 C 3.384860 2.135188 1.411638 2.167514 0.000000 16 H 4.270317 2.457021 2.167936 2.491609 1.086969 17 O 3.046300 4.559355 3.076509 3.232232 3.581511 18 O 4.522163 3.096134 3.545417 3.989807 3.077829 19 H 4.489737 2.629966 3.973959 4.825170 3.463038 20 H 2.637886 4.472851 3.469624 4.090842 3.978523 21 C 4.285664 4.336403 3.687256 3.814602 3.711161 22 H 4.606884 4.682894 3.722650 3.575204 3.756909 23 H 5.109858 5.150720 4.753245 4.875845 4.772760 16 17 18 19 20 16 H 0.000000 17 O 4.053025 0.000000 18 O 3.240022 2.288574 0.000000 19 H 4.075697 3.254471 2.110235 0.000000 20 H 4.843567 2.108050 3.257955 2.689275 0.000000 21 C 3.862362 1.423552 1.417721 3.160703 3.166669 22 H 3.645087 2.062493 2.063989 4.046404 4.044787 23 H 4.916549 2.078302 2.071779 3.565937 3.578743 21 22 23 21 C 0.000000 22 H 1.093799 0.000000 23 H 1.104523 1.806233 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 -2.068964 -0.766923 -0.733238 2 6 0 -1.112172 -1.366846 0.276409 3 6 0 -1.094375 1.364605 0.295440 4 6 0 -2.093486 0.790500 -0.686282 5 1 0 -1.822842 -1.126740 -1.741734 6 1 0 -3.076492 -1.152829 -0.527416 7 1 0 -1.936248 1.216469 -1.685889 8 1 0 -3.094347 1.126251 -0.380736 9 6 0 0.755347 -0.701372 -0.878790 10 6 0 0.757603 0.680768 -0.897254 11 1 0 -0.939068 2.441100 0.247666 12 1 0 -0.986890 -2.447504 0.225536 13 6 0 -0.809152 0.695867 1.469965 14 1 0 -0.358997 1.225531 2.305973 15 6 0 -0.830169 -0.715604 1.464482 16 1 0 -0.402998 -1.265679 2.299014 17 8 0 1.797228 1.148323 -0.100696 18 8 0 1.804057 -1.140030 -0.069711 19 1 0 0.461764 -1.362725 -1.682704 20 1 0 0.440924 1.326379 -1.704631 21 6 0 2.588032 0.006912 0.212848 22 1 0 2.847739 0.027039 1.275177 23 1 0 3.501195 -0.001070 -0.408475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529196 0.9977361 0.9266216 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 649.0087433920 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009293 0.001034 0.001959 Ang= -1.09 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=164758057. 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) = -500.490506753 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000459368 0.000426488 -0.000257613 2 6 -0.000050716 -0.000101168 0.000481517 3 6 0.000139996 0.000568988 -0.000769323 4 6 -0.000519937 -0.000398683 -0.000146695 5 1 -0.000209317 0.000088557 -0.000081524 6 1 -0.000102808 0.000168817 0.000297684 7 1 0.000221184 -0.000109767 -0.000090173 8 1 -0.000027785 -0.000107173 -0.000161925 9 6 0.002078562 -0.001079941 -0.000183477 10 6 -0.001717617 0.001125320 0.000180626 11 1 -0.000264600 0.000112758 0.000148544 12 1 0.000189965 0.000030486 -0.000023111 13 6 0.000350265 -0.000582910 0.001126348 14 1 0.000061048 -0.000067140 -0.000065830 15 6 -0.000033387 0.000129234 -0.000625907 16 1 0.000062697 -0.000001846 0.000026774 17 8 0.001527958 -0.000876838 0.000170854 18 8 -0.002023305 -0.000968963 0.000112823 19 1 -0.000178741 -0.000112087 0.000180418 20 1 0.000120671 -0.000016824 -0.000128681 21 6 0.000089613 0.001744518 -0.000150342 22 1 -0.000121037 -0.000381057 -0.000011955 23 1 -0.000052077 0.000409232 -0.000029031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078562 RMS 0.000615557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235682 RMS 0.000240023 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00040 0.00089 0.00325 0.00501 Eigenvalues --- 0.01345 0.01460 0.01499 0.01621 0.02283 Eigenvalues --- 0.02385 0.02528 0.02889 0.03187 0.03526 Eigenvalues --- 0.03619 0.04080 0.04362 0.04643 0.05174 Eigenvalues --- 0.05189 0.05480 0.06985 0.07199 0.07486 Eigenvalues --- 0.07504 0.07954 0.08524 0.09091 0.09486 Eigenvalues --- 0.09624 0.10292 0.10657 0.10969 0.11808 Eigenvalues --- 0.11868 0.12639 0.14565 0.18592 0.18977 Eigenvalues --- 0.23135 0.25503 0.25793 0.25882 0.28655 Eigenvalues --- 0.29227 0.29885 0.30415 0.31509 0.31905 Eigenvalues --- 0.31987 0.32775 0.34001 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38054 0.38793 0.39363 Eigenvalues --- 0.41528 0.41583 0.43844 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.57050 0.56073 -0.17173 0.16884 0.15316 D72 R14 D28 D64 D53 1 -0.14960 -0.12151 0.11830 -0.11610 -0.11526 RFO step: Lambda0=1.249812111D-06 Lambda=-1.60308101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01965953 RMS(Int)= 0.00026122 Iteration 2 RMS(Cart)= 0.00032818 RMS(Int)= 0.00007167 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86264 0.00025 0.00000 -0.00058 -0.00055 2.86209 R2 2.94480 -0.00036 0.00000 -0.00194 -0.00187 2.94293 R3 2.07621 0.00000 0.00000 -0.00053 -0.00053 2.07569 R4 2.07560 0.00010 0.00000 0.00072 0.00072 2.07633 R5 4.33607 -0.00021 0.00000 0.01730 0.01729 4.35336 R6 2.05807 -0.00001 0.00000 -0.00029 -0.00029 2.05778 R7 2.61518 -0.00031 0.00000 -0.00239 -0.00240 2.61278 R8 2.86067 0.00038 0.00000 0.00185 0.00187 2.86254 R9 4.35867 -0.00015 0.00000 -0.01794 -0.01794 4.34073 R10 2.05732 0.00007 0.00000 0.00039 0.00039 2.05771 R11 2.61034 0.00099 0.00000 0.00321 0.00318 2.61352 R12 2.07473 0.00006 0.00000 0.00063 0.00063 2.07537 R13 2.07682 -0.00006 0.00000 -0.00054 -0.00054 2.07628 R14 2.61210 0.00087 0.00000 0.00264 0.00263 2.61473 R15 2.63671 -0.00110 0.00000 -0.00547 -0.00548 2.63123 R16 2.04393 -0.00001 0.00000 -0.00036 -0.00036 2.04357 R17 2.62796 0.00059 0.00000 0.00616 0.00618 2.63415 R18 2.04314 0.00005 0.00000 0.00054 0.00054 2.04368 R19 2.05459 -0.00006 0.00000 -0.00038 -0.00038 2.05421 R20 2.66761 -0.00019 0.00000 -0.00034 -0.00038 2.66723 R21 2.05407 0.00005 0.00000 0.00019 0.00019 2.05426 R22 2.69012 -0.00098 0.00000 -0.00808 -0.00807 2.68205 R23 2.67911 0.00124 0.00000 0.00668 0.00665 2.68575 R24 2.06698 -0.00006 0.00000 -0.00089 -0.00089 2.06609 R25 2.08725 -0.00003 0.00000 0.00044 0.00044 2.08769 A1 1.96672 0.00026 0.00000 0.00269 0.00239 1.96911 A2 1.91835 0.00005 0.00000 0.00389 0.00398 1.92233 A3 1.89161 -0.00007 0.00000 -0.00472 -0.00463 1.88698 A4 1.93745 -0.00012 0.00000 -0.00078 -0.00071 1.93674 A5 1.90823 -0.00021 0.00000 -0.00306 -0.00297 1.90525 A6 1.83634 0.00009 0.00000 0.00173 0.00169 1.83802 A7 1.63449 0.00003 0.00000 0.00729 0.00718 1.64168 A8 2.02027 0.00012 0.00000 0.00317 0.00328 2.02355 A9 2.11126 -0.00004 0.00000 -0.00331 -0.00338 2.10788 A10 1.74227 -0.00012 0.00000 -0.00471 -0.00470 1.73757 A11 1.70105 0.00002 0.00000 -0.00540 -0.00533 1.69572 A12 2.07557 -0.00004 0.00000 0.00132 0.00128 2.07685 A13 1.65304 0.00002 0.00000 -0.00509 -0.00516 1.64788 A14 2.02717 0.00006 0.00000 -0.00280 -0.00269 2.02448 A15 2.09913 -0.00007 0.00000 0.00445 0.00435 2.10348 A16 1.72736 0.00012 0.00000 0.00655 0.00656 1.73392 A17 1.70152 -0.00014 0.00000 -0.00135 -0.00128 1.70024 A18 2.07894 0.00001 0.00000 -0.00163 -0.00164 2.07731 A19 1.96946 -0.00011 0.00000 0.00025 -0.00005 1.96941 A20 1.93700 0.00001 0.00000 -0.00063 -0.00055 1.93645 A21 1.90502 -0.00009 0.00000 -0.00013 -0.00004 1.90498 A22 1.92707 0.00005 0.00000 -0.00352 -0.00342 1.92366 A23 1.88063 0.00011 0.00000 0.00408 0.00417 1.88479 A24 1.83903 0.00003 0.00000 0.00013 0.00009 1.83912 A25 1.87345 -0.00018 0.00000 -0.00675 -0.00680 1.86664 A26 1.80145 -0.00029 0.00000 -0.01603 -0.01599 1.78546 A27 1.54674 0.00004 0.00000 -0.00444 -0.00437 1.54237 A28 1.89745 0.00028 0.00000 0.00397 0.00382 1.90128 A29 2.21670 0.00000 0.00000 0.00531 0.00516 2.22186 A30 2.02948 -0.00007 0.00000 0.00539 0.00529 2.03477 A31 1.86318 0.00007 0.00000 0.00706 0.00699 1.87017 A32 1.77663 0.00016 0.00000 0.00539 0.00551 1.78214 A33 1.54472 0.00005 0.00000 0.00386 0.00390 1.54862 A34 1.90684 -0.00032 0.00000 -0.00669 -0.00672 1.90012 A35 2.22254 0.00003 0.00000 -0.00164 -0.00173 2.22081 A36 2.03302 0.00018 0.00000 0.00012 0.00007 2.03309 A37 2.09838 0.00012 0.00000 -0.00105 -0.00102 2.09737 A38 2.06882 -0.00020 0.00000 -0.00048 -0.00056 2.06826 A39 2.09008 0.00008 0.00000 0.00031 0.00034 2.09042 A40 2.06792 0.00027 0.00000 0.00176 0.00170 2.06962 A41 2.09562 -0.00012 0.00000 0.00048 0.00050 2.09612 A42 2.09113 -0.00013 0.00000 -0.00116 -0.00113 2.09000 A43 1.84614 0.00001 0.00000 -0.00094 -0.00118 1.84496 A44 1.85132 -0.00024 0.00000 -0.00739 -0.00767 1.84365 A45 1.87295 0.00025 0.00000 -0.00174 -0.00197 1.87098 A46 1.90823 0.00014 0.00000 0.00543 0.00549 1.91372 A47 1.91895 -0.00033 0.00000 -0.00101 -0.00096 1.91800 A48 1.91745 -0.00041 0.00000 -0.00686 -0.00680 1.91065 A49 1.91688 0.00028 0.00000 0.00184 0.00190 1.91878 A50 1.92855 0.00008 0.00000 0.00221 0.00220 1.93075 D1 -1.25448 -0.00011 0.00000 0.03068 0.03070 -1.22377 D2 -3.04771 0.00000 0.00000 0.03172 0.03173 -3.01598 D3 0.50754 -0.00007 0.00000 0.02826 0.02827 0.53580 D4 0.91637 -0.00005 0.00000 0.03455 0.03454 0.95091 D5 -0.87686 0.00005 0.00000 0.03558 0.03557 -0.84129 D6 2.67838 -0.00001 0.00000 0.03213 0.03211 2.71049 D7 2.91456 0.00005 0.00000 0.03607 0.03610 2.95067 D8 1.12133 0.00015 0.00000 0.03711 0.03713 1.15846 D9 -1.60661 0.00008 0.00000 0.03365 0.03367 -1.57294 D10 0.06282 0.00000 0.00000 -0.04306 -0.04307 0.01975 D11 2.23633 0.00000 0.00000 -0.04801 -0.04804 2.18829 D12 -2.02753 -0.00001 0.00000 -0.04828 -0.04826 -2.07579 D13 -2.09749 -0.00015 0.00000 -0.04957 -0.04955 -2.14704 D14 0.07601 -0.00015 0.00000 -0.05452 -0.05452 0.02149 D15 2.09534 -0.00017 0.00000 -0.05479 -0.05474 2.04060 D16 2.16747 -0.00007 0.00000 -0.04940 -0.04943 2.11804 D17 -1.94221 -0.00007 0.00000 -0.05435 -0.05440 -1.99661 D18 0.07712 -0.00009 0.00000 -0.05462 -0.05462 0.02250 D19 1.11088 -0.00013 0.00000 0.00793 0.00777 1.11865 D20 3.11361 -0.00002 0.00000 0.00242 0.00230 3.11591 D21 -1.13280 -0.00011 0.00000 0.00541 0.00534 -1.12746 D22 -3.13149 -0.00002 0.00000 0.01209 0.01200 -3.11949 D23 -1.12877 0.00008 0.00000 0.00658 0.00654 -1.12223 D24 0.90801 0.00000 0.00000 0.00957 0.00957 0.91758 D25 -1.01656 -0.00009 0.00000 0.01074 0.01068 -1.00588 D26 0.98617 0.00001 0.00000 0.00523 0.00521 0.99138 D27 3.02294 -0.00008 0.00000 0.00822 0.00825 3.03119 D28 -0.58255 0.00014 0.00000 0.00354 0.00360 -0.57894 D29 2.81373 0.00007 0.00000 -0.00103 -0.00098 2.81275 D30 1.14233 0.00018 0.00000 0.00806 0.00804 1.15037 D31 -1.74458 0.00011 0.00000 0.00350 0.00345 -1.74113 D32 2.98547 0.00003 0.00000 -0.00040 -0.00038 2.98509 D33 0.09856 -0.00004 0.00000 -0.00497 -0.00496 0.09360 D34 1.17227 -0.00002 0.00000 0.02980 0.02978 1.20205 D35 -1.00665 0.00000 0.00000 0.03315 0.03316 -0.97349 D36 -3.00656 -0.00012 0.00000 0.03256 0.03253 -2.97403 D37 2.95952 0.00014 0.00000 0.03401 0.03400 2.99351 D38 0.78059 0.00016 0.00000 0.03737 0.03738 0.81797 D39 -1.21932 0.00004 0.00000 0.03677 0.03675 -1.18257 D40 -0.59943 0.00014 0.00000 0.03360 0.03359 -0.56584 D41 -2.77836 0.00016 0.00000 0.03695 0.03697 -2.74138 D42 1.50492 0.00004 0.00000 0.03636 0.03634 1.54126 D43 -1.14370 0.00002 0.00000 0.00907 0.00921 -1.13450 D44 3.14114 0.00028 0.00000 0.01158 0.01169 -3.13036 D45 1.10328 0.00008 0.00000 0.01020 0.01030 1.11358 D46 3.08993 -0.00007 0.00000 0.01192 0.01198 3.10191 D47 1.09159 0.00020 0.00000 0.01444 0.01447 1.10605 D48 -0.94627 -0.00001 0.00000 0.01306 0.01307 -0.93320 D49 0.97512 -0.00007 0.00000 0.01234 0.01239 0.98750 D50 -1.02323 0.00019 0.00000 0.01486 0.01487 -1.00836 D51 -3.06108 -0.00001 0.00000 0.01348 0.01348 -3.04760 D52 -2.79917 -0.00009 0.00000 -0.00739 -0.00744 -2.80661 D53 0.58552 -0.00009 0.00000 -0.00182 -0.00188 0.58364 D54 1.73967 -0.00001 0.00000 -0.00159 -0.00156 1.73811 D55 -1.15883 -0.00001 0.00000 0.00398 0.00400 -1.15483 D56 -0.08715 -0.00008 0.00000 -0.00804 -0.00805 -0.09520 D57 -2.98565 -0.00008 0.00000 -0.00246 -0.00248 -2.98814 D58 0.02458 -0.00002 0.00000 -0.01397 -0.01397 0.01061 D59 1.93298 0.00005 0.00000 -0.00738 -0.00732 1.92566 D60 -1.74289 -0.00015 0.00000 -0.02431 -0.02426 -1.76715 D61 -1.91304 0.00028 0.00000 0.00593 0.00594 -1.90710 D62 -0.00464 0.00035 0.00000 0.01252 0.01259 0.00795 D63 2.60267 0.00014 0.00000 -0.00441 -0.00434 2.59833 D64 1.80061 -0.00011 0.00000 -0.02304 -0.02309 1.77752 D65 -2.57417 -0.00004 0.00000 -0.01645 -0.01644 -2.59061 D66 0.03314 -0.00025 0.00000 -0.03338 -0.03337 -0.00024 D67 -2.16158 0.00002 0.00000 -0.01826 -0.01817 -2.17975 D68 -0.17620 -0.00022 0.00000 -0.03188 -0.03183 -0.20803 D69 2.46229 0.00014 0.00000 -0.00638 -0.00629 2.45600 D70 2.14833 -0.00015 0.00000 0.02125 0.02121 2.16953 D71 0.18251 -0.00017 0.00000 0.01330 0.01332 0.19584 D72 -2.48973 0.00004 0.00000 0.02847 0.02853 -2.46120 D73 0.01992 -0.00002 0.00000 -0.01620 -0.01620 0.00372 D74 2.90751 0.00005 0.00000 -0.01140 -0.01139 2.89611 D75 -2.87976 -0.00002 0.00000 -0.01045 -0.01047 -2.89023 D76 0.00782 0.00004 0.00000 -0.00565 -0.00566 0.00216 D77 -0.28969 0.00002 0.00000 -0.03343 -0.03344 -0.32313 D78 -2.36856 0.00029 0.00000 -0.02723 -0.02720 -2.39577 D79 1.79448 0.00031 0.00000 -0.03281 -0.03285 1.76163 D80 0.28756 0.00020 0.00000 0.04024 0.04023 0.32779 D81 2.36050 0.00029 0.00000 0.04195 0.04191 2.40241 D82 -1.79794 0.00030 0.00000 0.04145 0.04147 -1.75646 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.095747 0.001800 NO RMS Displacement 0.019667 0.001200 NO Predicted change in Energy=-8.457093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113141 -0.776118 -0.615274 2 6 0 -1.115153 -1.367370 0.358537 3 6 0 -1.104100 1.365468 0.357652 4 6 0 -2.117756 0.781170 -0.604478 5 1 0 -1.928249 -1.161607 -1.627060 6 1 0 -3.113100 -1.141641 -0.343769 7 1 0 -1.956929 1.181348 -1.614486 8 1 0 -3.113502 1.136535 -0.305500 9 6 0 0.720266 -0.696393 -0.861322 10 6 0 0.715600 0.687232 -0.869120 11 1 0 -0.961573 2.443665 0.304084 12 1 0 -0.981594 -2.446852 0.307103 13 6 0 -0.785780 0.704024 1.529783 14 1 0 -0.317216 1.241375 2.350369 15 6 0 -0.793912 -0.707389 1.530237 16 1 0 -0.333216 -1.249179 2.352392 17 8 0 1.778827 1.146001 -0.093154 18 8 0 1.778722 -1.140214 -0.073014 19 1 0 0.396664 -1.357335 -1.653715 20 1 0 0.387492 1.336128 -1.669651 21 6 0 2.582973 0.006295 0.169093 22 1 0 2.901415 0.013845 1.214992 23 1 0 3.458759 0.001153 -0.504299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514552 0.000000 3 C 2.559519 2.732860 0.000000 4 C 1.557333 2.559069 1.514792 0.000000 5 H 1.098407 2.155471 3.317290 2.203627 0.000000 6 H 1.098745 2.129784 3.288414 2.180799 1.746742 7 H 2.203293 3.331271 2.156512 1.098237 2.343164 8 H 2.180579 3.271680 2.128351 1.098719 2.903929 9 C 2.845187 2.303698 3.010893 3.209911 2.795963 10 C 3.194934 3.013334 2.297015 2.847237 3.314003 11 H 3.540950 3.814517 1.088895 2.219488 4.202590 12 H 2.218678 1.088929 3.814623 3.541465 2.507787 13 C 2.924718 2.402286 1.383013 2.516978 3.840764 14 H 4.011317 3.377817 2.146045 3.490681 4.918302 15 C 2.519584 1.382625 2.401647 2.919825 3.385492 16 H 3.492701 2.144960 3.377814 4.006242 4.288104 17 O 4.372020 3.859556 2.926202 3.946886 4.628210 18 O 3.946291 2.934680 3.843771 4.376838 4.019596 19 H 2.777642 2.516913 3.702910 3.463583 2.333289 20 H 3.438962 3.698701 2.517075 2.778280 3.406340 21 C 4.825027 3.949554 3.934134 4.826561 4.994125 22 H 5.396266 4.332907 4.313475 5.393638 5.725784 23 H 5.626947 4.851599 4.839835 5.631694 5.624274 6 7 8 9 10 6 H 0.000000 7 H 2.889244 0.000000 8 H 2.278498 1.747316 0.000000 9 C 3.893687 3.355673 4.285597 0.000000 10 C 4.275478 2.818179 3.896352 1.383655 0.000000 11 H 4.231218 2.503016 2.590556 3.747895 2.697104 12 H 2.582736 4.219907 4.214378 2.706594 3.753192 13 C 3.511851 3.389079 2.995600 3.153843 2.830046 14 H 4.555669 4.290960 3.857960 3.891822 3.426207 15 C 3.013155 3.848275 3.485755 2.830620 3.159194 16 H 3.874093 4.927476 4.526148 3.426858 3.902286 17 O 5.406206 4.033804 4.896944 2.259436 1.393931 18 O 4.899310 4.660566 5.401065 1.392385 2.259109 19 H 3.752456 3.462059 4.512022 1.081410 2.213044 20 H 4.489037 2.350173 3.762673 2.212528 1.081468 21 C 5.833184 5.017232 5.826878 2.241697 2.242464 22 H 6.319753 5.742170 6.304884 3.094015 3.094311 23 H 6.672412 5.652881 6.672574 2.848400 2.851092 11 12 13 14 15 11 H 0.000000 12 H 4.890559 0.000000 13 C 2.135320 3.385456 0.000000 14 H 2.459264 4.268414 1.087042 0.000000 15 C 3.385366 2.134716 1.411437 2.167381 0.000000 16 H 4.269367 2.457239 2.167142 2.490606 1.087067 17 O 3.058025 4.548486 3.066998 3.220760 3.562224 18 O 4.527207 3.077522 3.542153 3.992206 3.062058 19 H 4.486132 2.632765 3.972661 4.826552 3.460845 20 H 2.634813 4.482510 3.465906 4.082420 3.976300 21 C 4.303812 4.329332 3.699567 3.833338 3.710176 22 H 4.653649 4.685836 3.764419 3.627050 3.778227 23 H 5.114556 5.134963 4.758953 4.893390 4.767240 16 17 18 19 20 16 H 0.000000 17 O 4.022227 0.000000 18 O 3.217880 2.286304 0.000000 19 H 4.073489 3.257670 2.110887 0.000000 20 H 4.835294 2.111233 3.258381 2.693526 0.000000 21 C 3.853202 1.419280 1.421238 3.156274 3.157463 22 H 3.654005 2.062335 2.061856 4.047640 4.048383 23 H 4.909490 2.074100 2.076355 3.541620 3.545827 21 22 23 21 C 0.000000 22 H 1.093328 0.000000 23 H 1.104756 1.807416 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 -2.081438 -0.767444 -0.720453 2 6 0 -1.111554 -1.367863 0.275885 3 6 0 -1.095751 1.364879 0.295793 4 6 0 -2.083651 0.789727 -0.698112 5 1 0 -1.869537 -1.145745 -1.729653 6 1 0 -3.089098 -1.133043 -0.479206 7 1 0 -1.894496 1.197103 -1.700304 8 1 0 -3.086606 1.144782 -0.423883 9 6 0 0.757784 -0.691374 -0.888144 10 6 0 0.755729 0.692277 -0.885693 11 1 0 -0.949942 2.443167 0.254237 12 1 0 -0.978504 -2.447189 0.220039 13 6 0 -0.810839 0.694110 1.471216 14 1 0 -0.364024 1.224427 2.308343 15 6 0 -0.821423 -0.717250 1.460865 16 1 0 -0.384385 -1.266038 2.291253 17 8 0 1.798069 1.143195 -0.077459 18 8 0 1.793455 -1.143102 -0.074471 19 1 0 0.454890 -1.345769 -1.694042 20 1 0 0.450821 1.347751 -1.690029 21 6 0 2.592748 0.000013 0.198178 22 1 0 2.882402 -0.000842 1.252439 23 1 0 3.486661 -0.001809 -0.450976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555779 0.9986522 0.9268383 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 649.1745233564 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001287 -0.000591 0.000656 Ang= -0.18 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=164758057. 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) = -500.490576033 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000011204 -0.000119571 -0.000013694 2 6 0.000027948 0.000012060 -0.000044658 3 6 0.000081221 -0.000120652 0.000045980 4 6 0.000042893 0.000143149 0.000030767 5 1 -0.000012910 -0.000045911 0.000011411 6 1 0.000038212 -0.000035821 -0.000015490 7 1 0.000028949 0.000005355 0.000016909 8 1 0.000015969 0.000080671 -0.000045944 9 6 -0.000519781 0.000005382 -0.000076424 10 6 0.000160453 -0.000047294 0.000092379 11 1 -0.000056641 0.000006683 0.000030444 12 1 -0.000022649 -0.000009405 0.000001165 13 6 -0.000059629 0.000002437 -0.000084147 14 1 0.000026243 -0.000010745 -0.000010844 15 6 0.000018480 0.000065107 0.000123782 16 1 0.000016352 0.000006900 -0.000010332 17 8 -0.000276120 0.000423703 -0.000083766 18 8 0.000674734 0.000263075 -0.000153368 19 1 -0.000031440 -0.000002886 -0.000004603 20 1 0.000070488 -0.000025681 -0.000049175 21 6 -0.000105897 -0.000566111 0.000197000 22 1 -0.000037061 0.000089497 0.000040411 23 1 -0.000068609 -0.000119940 0.000002195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674734 RMS 0.000154600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391296 RMS 0.000063194 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00054 0.00252 0.00327 0.00514 Eigenvalues --- 0.01345 0.01461 0.01499 0.01621 0.02286 Eigenvalues --- 0.02392 0.02528 0.02887 0.03187 0.03532 Eigenvalues --- 0.03622 0.04080 0.04362 0.04643 0.05175 Eigenvalues --- 0.05189 0.05481 0.06979 0.07201 0.07485 Eigenvalues --- 0.07505 0.07956 0.08525 0.09096 0.09485 Eigenvalues --- 0.09627 0.10326 0.10660 0.10971 0.11809 Eigenvalues --- 0.11868 0.12629 0.14567 0.18593 0.18978 Eigenvalues --- 0.23061 0.25509 0.25742 0.25892 0.28658 Eigenvalues --- 0.29108 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31983 0.32784 0.34007 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38046 0.38792 0.39360 Eigenvalues --- 0.41530 0.41579 0.43845 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.57036 0.56107 -0.17146 0.16867 0.15492 D72 R14 D28 D64 D53 1 -0.15221 -0.12129 0.11787 -0.11603 -0.11549 RFO step: Lambda0=9.217641757D-08 Lambda=-1.94316626D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00952461 RMS(Int)= 0.00005533 Iteration 2 RMS(Cart)= 0.00007634 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 -0.00003 0.00000 0.00028 0.00028 2.86237 R2 2.94293 0.00017 0.00000 0.00053 0.00053 2.94346 R3 2.07569 0.00000 0.00000 -0.00015 -0.00015 2.07553 R4 2.07633 -0.00003 0.00000 -0.00005 -0.00005 2.07628 R5 4.35336 -0.00005 0.00000 -0.00540 -0.00540 4.34796 R6 2.05778 0.00001 0.00000 0.00000 0.00000 2.05778 R7 2.61278 0.00010 0.00000 0.00028 0.00028 2.61306 R8 2.86254 -0.00006 0.00000 -0.00031 -0.00031 2.86223 R9 4.34073 -0.00005 0.00000 0.00714 0.00714 4.34787 R10 2.05771 0.00000 0.00000 0.00007 0.00007 2.05778 R11 2.61352 -0.00007 0.00000 -0.00051 -0.00050 2.61301 R12 2.07537 -0.00001 0.00000 0.00016 0.00016 2.07552 R13 2.07628 0.00000 0.00000 0.00002 0.00002 2.07630 R14 2.61473 -0.00001 0.00000 -0.00030 -0.00032 2.61441 R15 2.63123 0.00025 0.00000 0.00154 0.00153 2.63275 R16 2.04357 0.00002 0.00000 -0.00001 -0.00001 2.04356 R17 2.63415 -0.00007 0.00000 -0.00218 -0.00218 2.63197 R18 2.04368 0.00000 0.00000 -0.00005 -0.00005 2.04362 R19 2.05421 0.00000 0.00000 0.00003 0.00003 2.05424 R20 2.66723 -0.00002 0.00000 -0.00011 -0.00011 2.66712 R21 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R22 2.68205 0.00034 0.00000 0.00322 0.00323 2.68528 R23 2.68575 -0.00039 0.00000 -0.00277 -0.00277 2.68299 R24 2.06609 0.00003 0.00000 0.00025 0.00025 2.06634 R25 2.08769 -0.00005 0.00000 -0.00026 -0.00026 2.08742 A1 1.96911 -0.00004 0.00000 0.00018 0.00012 1.96923 A2 1.92233 -0.00001 0.00000 0.00027 0.00029 1.92263 A3 1.88698 0.00000 0.00000 -0.00094 -0.00092 1.88605 A4 1.93674 0.00005 0.00000 -0.00011 -0.00010 1.93664 A5 1.90525 0.00003 0.00000 0.00036 0.00038 1.90563 A6 1.83802 -0.00002 0.00000 0.00022 0.00022 1.83824 A7 1.64168 -0.00004 0.00000 0.00201 0.00199 1.64367 A8 2.02355 -0.00002 0.00000 0.00014 0.00015 2.02370 A9 2.10788 0.00002 0.00000 -0.00166 -0.00168 2.10620 A10 1.73757 0.00002 0.00000 -0.00131 -0.00130 1.73627 A11 1.69572 0.00000 0.00000 0.00257 0.00258 1.69830 A12 2.07685 0.00000 0.00000 0.00014 0.00014 2.07699 A13 1.64788 -0.00003 0.00000 -0.00350 -0.00351 1.64437 A14 2.02448 -0.00003 0.00000 -0.00085 -0.00083 2.02365 A15 2.10348 0.00003 0.00000 0.00271 0.00269 2.10617 A16 1.73392 0.00001 0.00000 0.00272 0.00273 1.73665 A17 1.70024 0.00002 0.00000 -0.00236 -0.00235 1.69789 A18 2.07731 0.00000 0.00000 -0.00050 -0.00050 2.07681 A19 1.96941 0.00000 0.00000 -0.00018 -0.00024 1.96916 A20 1.93645 0.00002 0.00000 0.00016 0.00018 1.93663 A21 1.90498 0.00003 0.00000 0.00063 0.00065 1.90563 A22 1.92366 -0.00002 0.00000 -0.00090 -0.00089 1.92277 A23 1.88479 -0.00002 0.00000 0.00112 0.00114 1.88594 A24 1.83912 -0.00002 0.00000 -0.00081 -0.00082 1.83830 A25 1.86664 0.00003 0.00000 0.00178 0.00175 1.86840 A26 1.78546 0.00003 0.00000 -0.00097 -0.00095 1.78452 A27 1.54237 0.00002 0.00000 0.00360 0.00361 1.54598 A28 1.90128 -0.00008 0.00000 -0.00030 -0.00032 1.90095 A29 2.22186 0.00002 0.00000 -0.00046 -0.00046 2.22140 A30 2.03477 0.00003 0.00000 -0.00183 -0.00182 2.03296 A31 1.87017 -0.00001 0.00000 -0.00173 -0.00177 1.86840 A32 1.78214 -0.00008 0.00000 0.00141 0.00144 1.78358 A33 1.54862 0.00005 0.00000 -0.00226 -0.00225 1.54637 A34 1.90012 0.00009 0.00000 0.00145 0.00143 1.90155 A35 2.22081 -0.00004 0.00000 -0.00019 -0.00019 2.22062 A36 2.03309 -0.00003 0.00000 0.00026 0.00026 2.03335 A37 2.09737 -0.00001 0.00000 -0.00073 -0.00073 2.09664 A38 2.06826 0.00003 0.00000 0.00074 0.00073 2.06899 A39 2.09042 -0.00002 0.00000 -0.00033 -0.00032 2.09010 A40 2.06962 -0.00002 0.00000 -0.00065 -0.00066 2.06896 A41 2.09612 0.00001 0.00000 0.00053 0.00054 2.09666 A42 2.09000 0.00001 0.00000 0.00026 0.00026 2.09026 A43 1.84496 -0.00010 0.00000 0.00062 0.00058 1.84553 A44 1.84365 0.00006 0.00000 0.00282 0.00275 1.84640 A45 1.87098 0.00007 0.00000 0.00117 0.00114 1.87212 A46 1.91372 -0.00006 0.00000 -0.00241 -0.00241 1.91131 A47 1.91800 0.00003 0.00000 0.00030 0.00031 1.91831 A48 1.91065 0.00008 0.00000 0.00225 0.00225 1.91290 A49 1.91878 -0.00016 0.00000 -0.00098 -0.00097 1.91781 A50 1.93075 0.00005 0.00000 -0.00028 -0.00028 1.93047 D1 -1.22377 0.00000 0.00000 0.01023 0.01024 -1.21353 D2 -3.01598 0.00000 0.00000 0.01064 0.01065 -3.00533 D3 0.53580 -0.00001 0.00000 0.01419 0.01419 0.55000 D4 0.95091 0.00002 0.00000 0.01042 0.01042 0.96134 D5 -0.84129 0.00002 0.00000 0.01083 0.01083 -0.83046 D6 2.71049 0.00000 0.00000 0.01438 0.01438 2.72486 D7 2.95067 -0.00001 0.00000 0.01031 0.01032 2.96099 D8 1.15846 -0.00002 0.00000 0.01072 0.01073 1.16919 D9 -1.57294 -0.00003 0.00000 0.01428 0.01428 -1.55867 D10 0.01975 -0.00001 0.00000 -0.01969 -0.01969 0.00006 D11 2.18829 -0.00002 0.00000 -0.02090 -0.02090 2.16738 D12 -2.07579 0.00000 0.00000 -0.02142 -0.02142 -2.09721 D13 -2.14704 0.00000 0.00000 -0.02009 -0.02009 -2.16713 D14 0.02149 0.00000 0.00000 -0.02130 -0.02130 0.00019 D15 2.04060 0.00001 0.00000 -0.02182 -0.02181 2.01879 D16 2.11804 -0.00001 0.00000 -0.02052 -0.02052 2.09752 D17 -1.99661 -0.00002 0.00000 -0.02172 -0.02173 -2.01834 D18 0.02250 -0.00001 0.00000 -0.02224 -0.02224 0.00026 D19 1.11865 0.00006 0.00000 0.00964 0.00964 1.12829 D20 3.11591 -0.00001 0.00000 0.00956 0.00953 3.12545 D21 -1.12746 0.00002 0.00000 0.00844 0.00843 -1.11904 D22 -3.11949 0.00003 0.00000 0.01002 0.01003 -3.10946 D23 -1.12223 -0.00004 0.00000 0.00994 0.00992 -1.11231 D24 0.91758 0.00000 0.00000 0.00882 0.00881 0.92639 D25 -1.00588 0.00004 0.00000 0.01054 0.01055 -0.99533 D26 0.99138 -0.00003 0.00000 0.01046 0.01044 1.00183 D27 3.03119 0.00001 0.00000 0.00933 0.00934 3.04053 D28 -0.57894 0.00001 0.00000 -0.00135 -0.00134 -0.58029 D29 2.81275 0.00002 0.00000 -0.00202 -0.00201 2.81074 D30 1.15037 -0.00003 0.00000 0.00226 0.00225 1.15261 D31 -1.74113 -0.00001 0.00000 0.00159 0.00158 -1.73954 D32 2.98509 0.00000 0.00000 0.00233 0.00233 2.98742 D33 0.09360 0.00001 0.00000 0.00166 0.00166 0.09526 D34 1.20205 0.00003 0.00000 0.01115 0.01113 1.21318 D35 -0.97349 0.00002 0.00000 0.01176 0.01176 -0.96173 D36 -2.97403 0.00006 0.00000 0.01258 0.01257 -2.96146 D37 2.99351 0.00002 0.00000 0.01225 0.01224 3.00575 D38 0.81797 0.00000 0.00000 0.01286 0.01287 0.83084 D39 -1.18257 0.00004 0.00000 0.01368 0.01368 -1.16889 D40 -0.56584 0.00001 0.00000 0.01555 0.01555 -0.55029 D41 -2.74138 0.00000 0.00000 0.01617 0.01618 -2.72521 D42 1.54126 0.00004 0.00000 0.01698 0.01699 1.55824 D43 -1.13450 -0.00001 0.00000 0.00878 0.00878 -1.12571 D44 -3.13036 -0.00007 0.00000 0.00721 0.00723 -3.12312 D45 1.11358 -0.00004 0.00000 0.00735 0.00736 1.12094 D46 3.10191 0.00002 0.00000 0.00997 0.00997 3.11188 D47 1.10605 -0.00003 0.00000 0.00840 0.00841 1.11446 D48 -0.93320 -0.00001 0.00000 0.00853 0.00854 -0.92466 D49 0.98750 0.00002 0.00000 0.01045 0.01044 0.99794 D50 -1.00836 -0.00004 0.00000 0.00888 0.00889 -0.99947 D51 -3.04760 -0.00001 0.00000 0.00901 0.00901 -3.03859 D52 -2.80661 -0.00002 0.00000 -0.00418 -0.00419 -2.81080 D53 0.58364 0.00000 0.00000 -0.00268 -0.00269 0.58095 D54 1.73811 -0.00001 0.00000 0.00080 0.00081 1.73892 D55 -1.15483 0.00001 0.00000 0.00230 0.00231 -1.15252 D56 -0.09520 -0.00003 0.00000 -0.00083 -0.00083 -0.09603 D57 -2.98814 -0.00001 0.00000 0.00067 0.00067 -2.98747 D58 0.01061 -0.00002 0.00000 -0.01205 -0.01205 -0.00144 D59 1.92566 -0.00008 0.00000 -0.01060 -0.01059 1.91507 D60 -1.76715 -0.00006 0.00000 -0.00747 -0.00746 -1.77461 D61 -1.90710 -0.00003 0.00000 -0.01164 -0.01165 -1.91875 D62 0.00795 -0.00009 0.00000 -0.01020 -0.01019 -0.00224 D63 2.59833 -0.00007 0.00000 -0.00706 -0.00706 2.59127 D64 1.77752 0.00003 0.00000 -0.00595 -0.00595 1.77157 D65 -2.59061 -0.00003 0.00000 -0.00450 -0.00450 -2.59511 D66 -0.00024 0.00000 0.00000 -0.00136 -0.00136 -0.00160 D67 -2.17975 0.00009 0.00000 0.01515 0.01519 -2.16456 D68 -0.20803 0.00010 0.00000 0.01659 0.01659 -0.19144 D69 2.45600 0.00005 0.00000 0.01199 0.01200 2.46800 D70 2.16953 -0.00004 0.00000 -0.00183 -0.00185 2.16768 D71 0.19584 -0.00002 0.00000 -0.00108 -0.00108 0.19476 D72 -2.46120 -0.00004 0.00000 -0.00363 -0.00362 -2.46481 D73 0.00372 -0.00001 0.00000 -0.00411 -0.00411 -0.00039 D74 2.89611 -0.00002 0.00000 -0.00341 -0.00341 2.89270 D75 -2.89023 0.00001 0.00000 -0.00256 -0.00256 -2.89279 D76 0.00216 0.00000 0.00000 -0.00185 -0.00185 0.00031 D77 -0.32313 0.00007 0.00000 0.01140 0.01139 -0.31174 D78 -2.39577 -0.00003 0.00000 0.00936 0.00936 -2.38640 D79 1.76163 -0.00007 0.00000 0.01108 0.01107 1.77270 D80 0.32779 -0.00011 0.00000 -0.01731 -0.01730 0.31049 D81 2.40241 -0.00010 0.00000 -0.01828 -0.01828 2.38412 D82 -1.75646 -0.00009 0.00000 -0.01781 -0.01780 -1.77427 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.039497 0.001800 NO RMS Displacement 0.009529 0.001200 NO Predicted change in Energy=-9.780456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115335 -0.778909 -0.608622 2 6 0 -1.108319 -1.366235 0.358479 3 6 0 -1.108839 1.366585 0.358026 4 6 0 -2.115653 0.778703 -0.608835 5 1 0 -1.942940 -1.171922 -1.619631 6 1 0 -3.112856 -1.140126 -0.322868 7 1 0 -1.943613 1.171497 -1.619984 8 1 0 -3.113260 1.139590 -0.322921 9 6 0 0.716613 -0.691386 -0.869554 10 6 0 0.717223 0.692098 -0.868443 11 1 0 -0.971916 2.445607 0.305735 12 1 0 -0.970666 -2.445165 0.306203 13 6 0 -0.786869 0.706128 1.529402 14 1 0 -0.320376 1.245886 2.349609 15 6 0 -0.786360 -0.705251 1.529591 16 1 0 -0.319768 -1.244614 2.350019 17 8 0 1.778772 1.143319 -0.087838 18 8 0 1.780045 -1.144140 -0.091664 19 1 0 0.388863 -1.345573 -1.665832 20 1 0 0.391122 1.347205 -1.664688 21 6 0 2.579923 -0.001159 0.172054 22 1 0 2.886026 -0.001919 1.221794 23 1 0 3.463679 -0.000079 -0.490632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514700 0.000000 3 C 2.559412 2.732820 0.000000 4 C 1.557613 2.559527 1.514629 0.000000 5 H 1.098325 2.155753 3.324285 2.203742 0.000000 6 H 1.098718 2.129208 3.280747 2.181307 1.746800 7 H 2.203730 3.324472 2.155790 1.098320 2.343419 8 H 2.181311 3.280740 2.129065 1.098729 2.897274 9 C 2.845289 2.300840 3.012386 3.201697 2.804773 10 C 3.202305 3.012421 2.300796 2.846064 3.333965 11 H 3.541322 3.814646 1.088931 2.218815 4.211465 12 H 2.218914 1.088930 3.814605 3.541414 2.505055 13 C 2.922551 2.401891 1.382747 2.518529 3.844474 14 H 4.009090 3.377666 2.145377 3.491944 4.922741 15 C 2.518641 1.382773 2.401886 2.922671 3.387190 16 H 3.492062 2.145422 3.377725 4.009218 4.289300 17 O 4.373814 3.851280 2.930348 3.946002 4.643046 18 O 3.946469 2.931655 3.853778 4.375072 4.024434 19 H 2.776654 2.517899 3.700664 3.449984 2.338717 20 H 3.452241 3.701930 2.518259 2.778838 3.434513 21 C 4.822842 3.937172 3.938562 4.823526 5.003710 22 H 5.382169 4.308302 4.310202 5.383063 5.723768 23 H 5.634349 4.846704 4.847258 5.634662 5.646183 6 7 8 9 10 6 H 0.000000 7 H 2.897109 0.000000 8 H 2.279717 1.746844 0.000000 9 C 3.894235 3.333208 4.280094 0.000000 10 C 4.280678 2.806187 3.894925 1.383485 0.000000 11 H 4.223298 2.505184 2.585777 3.751420 2.703086 12 H 2.586085 4.211539 4.223384 2.702786 3.751157 13 C 3.499968 3.387219 3.005176 3.157291 2.830574 14 H 4.542371 4.289301 3.867029 3.897611 3.426245 15 C 3.005545 3.844637 3.499957 2.831080 3.156567 16 H 3.867374 4.922945 4.542316 3.427213 3.896755 17 O 5.403461 4.025471 4.897678 2.259514 1.392778 18 O 4.898362 4.643658 5.404936 1.393193 2.259369 19 H 3.756035 3.431936 4.499368 1.081406 2.212634 20 H 4.501685 2.341765 3.758209 2.212247 1.081440 21 C 5.826657 5.004888 5.827404 2.243499 2.243411 22 H 6.298260 5.725209 6.299255 3.091190 3.091028 23 H 6.676726 5.646843 6.677057 2.857947 2.857424 11 12 13 14 15 11 H 0.000000 12 H 4.890771 0.000000 13 C 2.134804 3.385357 0.000000 14 H 2.457897 4.268751 1.087057 0.000000 15 C 3.385285 2.134935 1.411379 2.167142 0.000000 16 H 4.268737 2.458084 2.167254 2.490499 1.087071 17 O 3.068735 4.537829 3.064166 3.218399 3.551505 18 O 4.540649 3.068774 3.555333 4.010461 3.067169 19 H 4.484622 2.635591 3.975090 4.831401 3.464374 20 H 2.635702 4.485637 3.464224 4.078121 3.975230 21 C 4.315100 4.312522 3.698370 3.835179 3.697366 22 H 4.659749 4.656375 3.753147 3.620773 3.751778 23 H 5.127385 5.126091 4.758826 4.892695 4.758298 16 17 18 19 20 16 H 0.000000 17 O 4.006150 0.000000 18 O 3.221975 2.287463 0.000000 19 H 4.079143 3.258296 2.110442 0.000000 20 H 4.831227 2.110354 3.257347 2.692779 0.000000 21 C 3.833787 1.420991 1.419775 3.160066 3.159518 22 H 3.618604 2.062211 2.062289 4.047173 4.046783 23 H 4.892099 2.075696 2.074289 3.556113 3.554460 21 22 23 21 C 0.000000 22 H 1.093459 0.000000 23 H 1.104617 1.807233 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 -2.082148 -0.781039 -0.706381 2 6 0 -1.102313 -1.366095 0.289586 3 6 0 -1.103905 1.366719 0.283955 4 6 0 -2.083078 0.776570 -0.709546 5 1 0 -1.881416 -1.175872 -1.711435 6 1 0 -3.087120 -1.142167 -0.447927 7 1 0 -1.883010 1.167542 -1.716234 8 1 0 -3.088427 1.137545 -0.452299 9 6 0 0.755950 -0.692732 -0.888253 10 6 0 0.755979 0.690752 -0.889740 11 1 0 -0.966003 2.445702 0.233471 12 1 0 -0.962825 -2.445059 0.243215 13 6 0 -0.814527 0.708608 1.465115 14 1 0 -0.371347 1.250114 2.297014 15 6 0 -0.813463 -0.702768 1.467985 16 1 0 -0.369762 -1.240380 2.302147 17 8 0 1.795125 1.143915 -0.080634 18 8 0 1.797412 -1.143546 -0.080101 19 1 0 0.450836 -1.348560 -1.692139 20 1 0 0.451993 1.344216 -1.696021 21 6 0 2.589156 0.000288 0.203702 22 1 0 2.865809 0.001637 1.261584 23 1 0 3.491082 0.000520 -0.434035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541538 0.9991089 0.9273878 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 649.1804660306 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004120 -0.000146 -0.001021 Ang= 0.49 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=164758057. 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) = -500.490584856 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.000009082 -0.000033403 0.000020496 2 6 0.000010021 0.000026441 -0.000029207 3 6 -0.000027117 0.000008389 0.000004606 4 6 0.000006145 0.000006692 0.000007994 5 1 -0.000005744 -0.000000488 0.000004140 6 1 0.000002011 -0.000007396 0.000005233 7 1 0.000005097 0.000006472 0.000004731 8 1 0.000002567 0.000001669 -0.000007538 9 6 0.000124082 0.000027912 0.000058939 10 6 -0.000225537 0.000018064 -0.000060578 11 1 0.000011561 -0.000002511 -0.000014334 12 1 -0.000002969 0.000003189 0.000000533 13 6 0.000019617 0.000024254 0.000008909 14 1 -0.000014309 0.000009340 0.000007263 15 6 -0.000025154 -0.000042228 -0.000017021 16 1 -0.000006158 0.000000300 0.000000860 17 8 0.000345084 -0.000243144 -0.000082295 18 8 -0.000226414 -0.000269740 -0.000034247 19 1 0.000035913 0.000019813 -0.000023036 20 1 -0.000042278 0.000016430 0.000021725 21 6 0.000013178 0.000410810 0.000091850 22 1 0.000006000 -0.000051266 0.000019347 23 1 -0.000014678 0.000070401 0.000011630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410810 RMS 0.000092014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277885 RMS 0.000036879 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00025 0.00224 0.00340 0.00517 Eigenvalues --- 0.01345 0.01460 0.01499 0.01621 0.02286 Eigenvalues --- 0.02406 0.02531 0.02884 0.03184 0.03538 Eigenvalues --- 0.03625 0.04080 0.04362 0.04645 0.05166 Eigenvalues --- 0.05190 0.05479 0.06858 0.07202 0.07475 Eigenvalues --- 0.07505 0.07958 0.08525 0.09076 0.09510 Eigenvalues --- 0.09621 0.10341 0.10659 0.10978 0.11810 Eigenvalues --- 0.11868 0.12639 0.14568 0.18597 0.18962 Eigenvalues --- 0.23086 0.25508 0.25775 0.25893 0.28659 Eigenvalues --- 0.29163 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31982 0.32786 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38053 0.38793 0.39366 Eigenvalues --- 0.41535 0.41582 0.43845 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.56912 0.56156 -0.17338 0.16868 0.15322 D72 R14 D28 D64 D53 1 -0.14905 -0.12120 0.11761 -0.11641 -0.11575 RFO step: Lambda0=1.440663526D-10 Lambda=-4.22186176D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433910 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86237 -0.00003 0.00000 -0.00011 -0.00011 2.86226 R2 2.94346 0.00002 0.00000 0.00013 0.00013 2.94359 R3 2.07553 -0.00001 0.00000 -0.00010 -0.00010 2.07543 R4 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R5 4.34796 0.00001 0.00000 -0.00459 -0.00459 4.34337 R6 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R7 2.61306 -0.00002 0.00000 0.00017 0.00017 2.61324 R8 2.86223 -0.00001 0.00000 -0.00004 -0.00004 2.86219 R9 4.34787 0.00000 0.00000 0.00520 0.00520 4.35308 R10 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R11 2.61301 0.00001 0.00000 -0.00016 -0.00016 2.61285 R12 2.07552 0.00000 0.00000 0.00009 0.00009 2.07562 R13 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R14 2.61441 0.00000 0.00000 -0.00019 -0.00020 2.61421 R15 2.63275 -0.00003 0.00000 -0.00039 -0.00039 2.63237 R16 2.04356 -0.00001 0.00000 0.00010 0.00010 2.04366 R17 2.63197 0.00013 0.00000 0.00003 0.00003 2.63199 R18 2.04362 0.00001 0.00000 -0.00017 -0.00017 2.04346 R19 2.05424 0.00000 0.00000 0.00006 0.00006 2.05430 R20 2.66712 0.00003 0.00000 0.00011 0.00011 2.66723 R21 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05425 R22 2.68528 -0.00024 0.00000 -0.00187 -0.00187 2.68341 R23 2.68299 0.00028 0.00000 0.00235 0.00235 2.68534 R24 2.06634 0.00002 0.00000 0.00021 0.00021 2.06655 R25 2.08742 -0.00002 0.00000 -0.00014 -0.00014 2.08728 A1 1.96923 0.00001 0.00000 -0.00007 -0.00008 1.96915 A2 1.92263 0.00000 0.00000 0.00054 0.00055 1.92318 A3 1.88605 -0.00001 0.00000 -0.00069 -0.00069 1.88537 A4 1.93664 0.00000 0.00000 -0.00010 -0.00010 1.93654 A5 1.90563 0.00001 0.00000 -0.00001 0.00000 1.90563 A6 1.83824 0.00000 0.00000 0.00033 0.00033 1.83857 A7 1.64367 0.00001 0.00000 0.00257 0.00257 1.64624 A8 2.02370 0.00000 0.00000 0.00019 0.00020 2.02390 A9 2.10620 0.00000 0.00000 -0.00134 -0.00134 2.10486 A10 1.73627 0.00000 0.00000 -0.00069 -0.00069 1.73558 A11 1.69830 0.00001 0.00000 0.00137 0.00138 1.69967 A12 2.07699 0.00000 0.00000 -0.00022 -0.00022 2.07677 A13 1.64437 -0.00001 0.00000 -0.00265 -0.00265 1.64172 A14 2.02365 0.00000 0.00000 -0.00015 -0.00015 2.02350 A15 2.10617 0.00000 0.00000 0.00118 0.00117 2.10734 A16 1.73665 0.00000 0.00000 0.00054 0.00054 1.73719 A17 1.69789 0.00000 0.00000 -0.00086 -0.00086 1.69703 A18 2.07681 0.00000 0.00000 0.00021 0.00021 2.07702 A19 1.96916 0.00000 0.00000 0.00003 0.00001 1.96918 A20 1.93663 0.00000 0.00000 0.00013 0.00013 1.93676 A21 1.90563 0.00000 0.00000 0.00009 0.00010 1.90572 A22 1.92277 0.00000 0.00000 -0.00053 -0.00053 1.92225 A23 1.88594 0.00000 0.00000 0.00069 0.00069 1.88663 A24 1.83830 0.00000 0.00000 -0.00041 -0.00041 1.83789 A25 1.86840 -0.00001 0.00000 0.00110 0.00110 1.86949 A26 1.78452 -0.00002 0.00000 -0.00165 -0.00165 1.78287 A27 1.54598 0.00001 0.00000 0.00253 0.00254 1.54852 A28 1.90095 0.00004 0.00000 0.00077 0.00077 1.90172 A29 2.22140 -0.00003 0.00000 -0.00163 -0.00164 2.21976 A30 2.03296 -0.00001 0.00000 -0.00043 -0.00043 2.03253 A31 1.86840 0.00001 0.00000 -0.00111 -0.00111 1.86729 A32 1.78358 0.00004 0.00000 0.00243 0.00243 1.78601 A33 1.54637 -0.00002 0.00000 -0.00259 -0.00259 1.54378 A34 1.90155 -0.00006 0.00000 -0.00024 -0.00024 1.90131 A35 2.22062 0.00002 0.00000 0.00142 0.00142 2.22204 A36 2.03335 0.00002 0.00000 -0.00028 -0.00028 2.03308 A37 2.09664 0.00000 0.00000 -0.00025 -0.00025 2.09639 A38 2.06899 -0.00001 0.00000 0.00029 0.00029 2.06928 A39 2.09010 0.00001 0.00000 0.00017 0.00017 2.09027 A40 2.06896 0.00000 0.00000 -0.00036 -0.00036 2.06861 A41 2.09666 0.00000 0.00000 0.00032 0.00032 2.09698 A42 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09022 A43 1.84553 0.00009 0.00000 0.00194 0.00193 1.84746 A44 1.84640 -0.00004 0.00000 0.00034 0.00032 1.84672 A45 1.87212 -0.00002 0.00000 0.00039 0.00038 1.87249 A46 1.91131 0.00006 0.00000 0.00136 0.00136 1.91267 A47 1.91831 -0.00007 0.00000 -0.00048 -0.00047 1.91783 A48 1.91290 -0.00002 0.00000 -0.00116 -0.00115 1.91175 A49 1.91781 0.00004 0.00000 0.00035 0.00036 1.91817 A50 1.93047 0.00000 0.00000 -0.00044 -0.00044 1.93003 D1 -1.21353 0.00000 0.00000 0.00569 0.00569 -1.20784 D2 -3.00533 0.00000 0.00000 0.00511 0.00511 -3.00022 D3 0.55000 0.00001 0.00000 0.00864 0.00864 0.55864 D4 0.96134 0.00000 0.00000 0.00592 0.00592 0.96726 D5 -0.83046 0.00000 0.00000 0.00534 0.00534 -0.82512 D6 2.72486 0.00001 0.00000 0.00887 0.00887 2.73374 D7 2.96099 -0.00001 0.00000 0.00622 0.00622 2.96721 D8 1.16919 0.00000 0.00000 0.00564 0.00564 1.17483 D9 -1.55867 0.00001 0.00000 0.00917 0.00917 -1.54950 D10 0.00006 0.00000 0.00000 -0.01060 -0.01060 -0.01054 D11 2.16738 -0.00001 0.00000 -0.01118 -0.01118 2.15620 D12 -2.09721 0.00000 0.00000 -0.01155 -0.01154 -2.10875 D13 -2.16713 0.00000 0.00000 -0.01118 -0.01118 -2.17831 D14 0.00019 0.00000 0.00000 -0.01176 -0.01176 -0.01157 D15 2.01879 0.00000 0.00000 -0.01213 -0.01213 2.00666 D16 2.09752 0.00000 0.00000 -0.01152 -0.01152 2.08600 D17 -2.01834 -0.00001 0.00000 -0.01210 -0.01210 -2.03044 D18 0.00026 0.00000 0.00000 -0.01247 -0.01247 -0.01221 D19 1.12829 -0.00001 0.00000 0.00150 0.00150 1.12979 D20 3.12545 0.00002 0.00000 0.00205 0.00205 3.12750 D21 -1.11904 0.00001 0.00000 0.00207 0.00206 -1.11698 D22 -3.10946 -0.00002 0.00000 0.00217 0.00217 -3.10730 D23 -1.11231 0.00002 0.00000 0.00272 0.00271 -1.10960 D24 0.92639 0.00001 0.00000 0.00273 0.00272 0.92912 D25 -0.99533 -0.00001 0.00000 0.00214 0.00214 -0.99319 D26 1.00183 0.00002 0.00000 0.00269 0.00269 1.00451 D27 3.04053 0.00001 0.00000 0.00270 0.00270 3.04322 D28 -0.58029 -0.00001 0.00000 -0.00264 -0.00263 -0.58292 D29 2.81074 -0.00001 0.00000 -0.00227 -0.00227 2.80848 D30 1.15261 0.00000 0.00000 0.00096 0.00096 1.15357 D31 -1.73954 0.00000 0.00000 0.00132 0.00132 -1.73822 D32 2.98742 0.00000 0.00000 0.00092 0.00092 2.98833 D33 0.09526 0.00000 0.00000 0.00128 0.00128 0.09654 D34 1.21318 0.00000 0.00000 0.00574 0.00574 1.21892 D35 -0.96173 0.00000 0.00000 0.00596 0.00596 -0.95577 D36 -2.96146 0.00000 0.00000 0.00634 0.00634 -2.95512 D37 3.00575 -0.00001 0.00000 0.00496 0.00496 3.01071 D38 0.83084 -0.00001 0.00000 0.00518 0.00518 0.83602 D39 -1.16889 0.00000 0.00000 0.00556 0.00556 -1.16333 D40 -0.55029 0.00000 0.00000 0.00817 0.00817 -0.54212 D41 -2.72521 0.00000 0.00000 0.00839 0.00839 -2.71682 D42 1.55824 0.00000 0.00000 0.00878 0.00878 1.56702 D43 -1.12571 -0.00001 0.00000 0.00143 0.00144 -1.12428 D44 -3.12312 0.00003 0.00000 0.00106 0.00107 -3.12206 D45 1.12094 0.00001 0.00000 0.00174 0.00175 1.12269 D46 3.11188 -0.00001 0.00000 0.00210 0.00209 3.11397 D47 1.11446 0.00002 0.00000 0.00172 0.00172 1.11619 D48 -0.92466 0.00000 0.00000 0.00241 0.00241 -0.92225 D49 0.99794 -0.00002 0.00000 0.00198 0.00198 0.99992 D50 -0.99947 0.00002 0.00000 0.00160 0.00161 -0.99786 D51 -3.03859 0.00000 0.00000 0.00229 0.00229 -3.03630 D52 -2.81080 0.00001 0.00000 -0.00116 -0.00116 -2.81196 D53 0.58095 0.00000 0.00000 -0.00215 -0.00215 0.57880 D54 1.73892 0.00001 0.00000 0.00225 0.00225 1.74117 D55 -1.15252 0.00001 0.00000 0.00126 0.00126 -1.15126 D56 -0.09603 0.00001 0.00000 0.00208 0.00208 -0.09395 D57 -2.98747 0.00001 0.00000 0.00109 0.00109 -2.98637 D58 -0.00144 0.00001 0.00000 -0.00252 -0.00252 -0.00395 D59 1.91507 0.00005 0.00000 -0.00036 -0.00036 1.91471 D60 -1.77461 0.00001 0.00000 0.00122 0.00122 -1.77338 D61 -1.91875 0.00002 0.00000 -0.00149 -0.00149 -1.92024 D62 -0.00224 0.00005 0.00000 0.00067 0.00067 -0.00157 D63 2.59127 0.00002 0.00000 0.00225 0.00225 2.59352 D64 1.77157 0.00001 0.00000 0.00104 0.00104 1.77261 D65 -2.59511 0.00004 0.00000 0.00320 0.00320 -2.59191 D66 -0.00160 0.00001 0.00000 0.00478 0.00478 0.00318 D67 -2.16456 0.00001 0.00000 0.00410 0.00410 -2.16046 D68 -0.19144 0.00000 0.00000 0.00486 0.00486 -0.18658 D69 2.46800 0.00000 0.00000 0.00216 0.00215 2.47015 D70 2.16768 -0.00003 0.00000 -0.00572 -0.00573 2.16195 D71 0.19476 -0.00004 0.00000 -0.00552 -0.00552 0.18924 D72 -2.46481 -0.00002 0.00000 -0.00751 -0.00751 -2.47232 D73 -0.00039 0.00000 0.00000 -0.00057 -0.00057 -0.00096 D74 2.89270 0.00000 0.00000 -0.00089 -0.00089 2.89182 D75 -2.89279 0.00000 0.00000 -0.00149 -0.00150 -2.89428 D76 0.00031 0.00000 0.00000 -0.00181 -0.00181 -0.00150 D77 -0.31174 0.00005 0.00000 0.00858 0.00858 -0.30316 D78 -2.38640 0.00005 0.00000 0.00899 0.00899 -2.37741 D79 1.77270 0.00005 0.00000 0.00896 0.00896 1.78166 D80 0.31049 -0.00003 0.00000 -0.00837 -0.00837 0.30211 D81 2.38412 0.00002 0.00000 -0.00716 -0.00716 2.37696 D82 -1.77427 0.00004 0.00000 -0.00823 -0.00823 -1.78249 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.021551 0.001800 NO RMS Displacement 0.004338 0.001200 NO Predicted change in Energy=-2.115653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116842 -0.779761 -0.605482 2 6 0 -1.104839 -1.365777 0.357109 3 6 0 -1.110785 1.367019 0.358901 4 6 0 -2.114409 0.777909 -0.610493 5 1 0 -1.952064 -1.176063 -1.616418 6 1 0 -3.112928 -1.138312 -0.311463 7 1 0 -1.936701 1.167429 -1.621981 8 1 0 -3.112836 1.141521 -0.330989 9 6 0 0.715504 -0.689773 -0.872553 10 6 0 0.717638 0.693603 -0.869804 11 1 0 -0.975376 2.446258 0.307033 12 1 0 -0.965607 -2.444459 0.304101 13 6 0 -0.786881 0.706187 1.529431 14 1 0 -0.322066 1.246630 2.350184 15 6 0 -0.783141 -0.705245 1.528655 16 1 0 -0.314235 -1.244050 2.348117 17 8 0 1.781277 1.142414 -0.090631 18 8 0 1.778969 -1.145559 -0.096850 19 1 0 0.387632 -1.341276 -1.671050 20 1 0 0.389859 1.351176 -1.663201 21 6 0 2.578618 -0.002472 0.173721 22 1 0 2.877650 -0.006058 1.225606 23 1 0 3.467060 -0.001202 -0.482544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514643 0.000000 3 C 2.559462 2.732803 0.000000 4 C 1.557680 2.559468 1.514607 0.000000 5 H 1.098271 2.156059 3.328197 2.203689 0.000000 6 H 1.098723 2.128650 3.276376 2.181367 1.746979 7 H 2.203922 3.320531 2.155427 1.098369 2.343549 8 H 2.181439 3.285129 2.129555 1.098723 2.893253 9 C 2.846332 2.298412 3.013669 3.198620 2.811713 10 C 3.205456 3.011277 2.303549 2.845144 3.343710 11 H 3.541585 3.814561 1.088937 2.218702 4.216016 12 H 2.218987 1.088921 3.814635 3.541170 2.504061 13 C 2.921420 2.401765 1.382662 2.519276 3.846672 14 H 4.007923 3.377833 2.145176 3.492535 4.925471 15 C 2.517708 1.382865 2.402073 2.923692 3.388147 16 H 3.491232 2.145690 3.377744 4.010276 4.290063 17 O 4.376661 3.849826 2.935396 3.947086 4.652010 18 O 3.945866 2.927614 3.856350 4.372866 4.028725 19 H 2.779051 2.518233 3.701462 3.446148 2.346158 20 H 3.455896 3.701028 2.518150 2.776363 3.445828 21 C 4.822725 3.931932 3.939733 4.821669 5.010887 22 H 5.375542 4.296899 4.306290 5.376478 5.724696 23 H 5.639257 4.844516 4.851466 5.637036 5.659759 6 7 8 9 10 6 H 0.000000 7 H 2.901277 0.000000 8 H 2.279916 1.746604 0.000000 9 C 3.895240 3.323406 4.278214 0.000000 10 C 4.282627 2.799249 3.894032 1.383381 0.000000 11 H 4.219100 2.506121 2.584210 3.753023 2.706112 12 H 2.587649 4.206965 4.227669 2.699921 3.749507 13 C 3.493074 3.386182 3.010107 3.158384 2.831972 14 H 4.534449 4.288521 3.871451 3.900287 3.428578 15 C 3.000249 3.842411 3.506608 2.830543 3.156220 16 H 3.862283 4.920295 4.549805 3.426412 3.895418 17 O 5.404046 4.021072 4.900011 2.259244 1.392792 18 O 4.896608 4.634883 5.405119 1.392988 2.259734 19 H 3.760796 3.420312 4.495923 1.081460 2.211704 20 H 4.504915 2.334169 3.753348 2.212836 1.081351 21 C 5.824022 4.998131 5.827186 2.244608 2.244261 22 H 6.287416 5.715225 6.294906 3.089436 3.089647 23 H 6.679710 5.644877 6.680105 2.863092 2.862174 11 12 13 14 15 11 H 0.000000 12 H 4.890728 0.000000 13 C 2.134861 3.385255 0.000000 14 H 2.457720 4.269044 1.087091 0.000000 15 C 3.385452 2.134875 1.411437 2.167329 0.000000 16 H 4.268665 2.458306 2.167271 2.490693 1.087061 17 O 3.075269 4.535068 3.067625 3.223738 3.551361 18 O 4.544303 3.062777 3.557716 4.015582 3.066032 19 H 4.485089 2.636189 3.976766 4.834383 3.466030 20 H 2.635316 4.484910 3.463181 4.077379 3.974008 21 C 4.317977 4.306022 3.696854 3.835520 3.692040 22 H 4.658695 4.643877 3.745449 3.615534 3.739263 23 H 5.133101 5.122192 4.758619 4.892740 4.754451 16 17 18 19 20 16 H 0.000000 17 O 4.004231 0.000000 18 O 3.220104 2.287983 0.000000 19 H 4.081149 3.257099 2.110031 0.000000 20 H 4.829246 2.110119 3.258338 2.692465 0.000000 21 C 3.825979 1.419999 1.421019 3.161645 3.161852 22 H 3.602886 2.062401 2.062633 4.046433 4.046775 23 H 4.884210 2.074444 2.075563 3.562474 3.562589 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104542 1.806987 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 -2.083479 -0.782917 -0.702813 2 6 0 -1.098669 -1.365786 0.289436 3 6 0 -1.106806 1.367001 0.284511 4 6 0 -2.082126 0.774738 -0.711486 5 1 0 -1.889842 -1.181476 -1.707728 6 1 0 -3.087207 -1.141617 -0.436247 7 1 0 -1.876164 1.162008 -1.718469 8 1 0 -3.088349 1.138163 -0.461224 9 6 0 0.755220 -0.691151 -0.889828 10 6 0 0.756191 0.692229 -0.890334 11 1 0 -0.970829 2.446229 0.233911 12 1 0 -0.957147 -2.444471 0.242975 13 6 0 -0.815645 0.709225 1.465320 14 1 0 -0.374671 1.252009 2.297603 15 6 0 -0.810778 -0.702201 1.468032 16 1 0 -0.364833 -1.238661 2.301726 17 8 0 1.796997 1.143792 -0.082446 18 8 0 1.796660 -1.144190 -0.083247 19 1 0 0.450591 -1.344827 -1.695722 20 1 0 0.450486 1.347638 -1.694263 21 6 0 2.587433 0.000216 0.207109 22 1 0 2.856574 -0.000619 1.267042 23 1 0 3.494093 0.000685 -0.423748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535338 0.9992034 0.9275465 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 649.1672387357 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 -0.000046 -0.000164 Ang= 0.03 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=164758057. 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) = -500.490585225 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000008422 0.000027190 -0.000005523 2 6 -0.000039620 -0.000009687 0.000055287 3 6 0.000019418 -0.000007182 -0.000039787 4 6 -0.000006201 0.000004451 -0.000006581 5 1 0.000017716 0.000005234 -0.000000747 6 1 -0.000005571 0.000000097 -0.000013907 7 1 -0.000018783 0.000003045 -0.000005157 8 1 0.000001465 -0.000009665 0.000016950 9 6 -0.000079826 -0.000033991 -0.000056294 10 6 0.000088419 -0.000012273 0.000094088 11 1 0.000000345 -0.000001272 0.000003814 12 1 0.000005100 0.000000910 -0.000017470 13 6 -0.000034967 -0.000003239 0.000023207 14 1 0.000002579 -0.000005981 -0.000004344 15 6 0.000017982 0.000000193 -0.000016867 16 1 -0.000003101 -0.000005500 0.000002743 17 8 -0.000198997 0.000262900 -0.000018692 18 8 0.000237164 0.000244739 -0.000019027 19 1 -0.000030865 -0.000027428 0.000028804 20 1 0.000045120 -0.000017903 -0.000022658 21 6 -0.000009611 -0.000397303 0.000006277 22 1 -0.000008781 0.000037801 -0.000002324 23 1 -0.000007407 -0.000055136 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397303 RMS 0.000079211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249506 RMS 0.000032117 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00018 0.00311 0.00363 0.00516 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02287 Eigenvalues --- 0.02419 0.02536 0.02880 0.03185 0.03542 Eigenvalues --- 0.03628 0.04080 0.04362 0.04652 0.05165 Eigenvalues --- 0.05191 0.05477 0.06852 0.07204 0.07475 Eigenvalues --- 0.07506 0.07958 0.08525 0.09084 0.09578 Eigenvalues --- 0.09631 0.10347 0.10661 0.10988 0.11810 Eigenvalues --- 0.11868 0.12648 0.14568 0.18601 0.18958 Eigenvalues --- 0.23144 0.25514 0.25813 0.25893 0.28658 Eigenvalues --- 0.29207 0.29885 0.30415 0.31510 0.31911 Eigenvalues --- 0.31997 0.32791 0.34012 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38088 0.38793 0.39391 Eigenvalues --- 0.41536 0.41597 0.43844 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.56818 0.56277 -0.17170 0.16967 0.15510 D72 R14 D28 D53 D64 1 -0.15271 -0.12110 0.11695 -0.11592 -0.11507 RFO step: Lambda0=8.176484836D-10 Lambda=-2.68499041D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00674586 RMS(Int)= 0.00002789 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86226 0.00001 0.00000 -0.00009 -0.00009 2.86217 R2 2.94359 -0.00002 0.00000 -0.00003 -0.00003 2.94356 R3 2.07543 0.00000 0.00000 0.00016 0.00016 2.07559 R4 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R5 4.34337 0.00001 0.00000 0.00684 0.00684 4.35020 R6 2.05776 0.00000 0.00000 0.00002 0.00002 2.05779 R7 2.61324 -0.00001 0.00000 -0.00022 -0.00022 2.61301 R8 2.86219 0.00000 0.00000 0.00011 0.00011 2.86231 R9 4.35308 0.00001 0.00000 -0.00744 -0.00744 4.34564 R10 2.05779 0.00000 0.00000 -0.00003 -0.00003 2.05776 R11 2.61285 0.00001 0.00000 0.00023 0.00023 2.61308 R12 2.07562 0.00000 0.00000 -0.00016 -0.00016 2.07546 R13 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R14 2.61421 0.00002 0.00000 0.00006 0.00006 2.61427 R15 2.63237 0.00004 0.00000 -0.00056 -0.00056 2.63180 R16 2.04366 0.00001 0.00000 -0.00011 -0.00011 2.04356 R17 2.63199 -0.00005 0.00000 0.00075 0.00075 2.63274 R18 2.04346 -0.00001 0.00000 0.00014 0.00014 2.04359 R19 2.05430 0.00000 0.00000 -0.00004 -0.00004 2.05427 R20 2.66723 0.00000 0.00000 -0.00005 -0.00004 2.66719 R21 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R22 2.68341 0.00024 0.00000 -0.00025 -0.00025 2.68316 R23 2.68534 -0.00025 0.00000 0.00005 0.00005 2.68539 R24 2.06655 -0.00001 0.00000 -0.00009 -0.00009 2.06646 R25 2.08728 0.00000 0.00000 0.00008 0.00008 2.08736 A1 1.96915 0.00001 0.00000 -0.00007 -0.00012 1.96903 A2 1.92318 0.00000 0.00000 -0.00074 -0.00072 1.92245 A3 1.88537 0.00000 0.00000 0.00110 0.00112 1.88648 A4 1.93654 0.00000 0.00000 0.00017 0.00018 1.93672 A5 1.90563 0.00000 0.00000 0.00007 0.00008 1.90571 A6 1.83857 0.00000 0.00000 -0.00053 -0.00053 1.83804 A7 1.64624 -0.00001 0.00000 -0.00346 -0.00347 1.64277 A8 2.02390 0.00000 0.00000 -0.00032 -0.00031 2.02359 A9 2.10486 0.00000 0.00000 0.00205 0.00203 2.10689 A10 1.73558 0.00000 0.00000 0.00139 0.00139 1.73698 A11 1.69967 0.00000 0.00000 -0.00203 -0.00202 1.69765 A12 2.07677 0.00000 0.00000 0.00000 0.00001 2.07678 A13 1.64172 0.00001 0.00000 0.00359 0.00359 1.64531 A14 2.02350 0.00000 0.00000 0.00031 0.00032 2.02382 A15 2.10734 0.00000 0.00000 -0.00204 -0.00206 2.10528 A16 1.73719 0.00000 0.00000 -0.00156 -0.00156 1.73563 A17 1.69703 0.00000 0.00000 0.00203 0.00203 1.69906 A18 2.07702 0.00000 0.00000 0.00002 0.00002 2.07704 A19 1.96918 0.00000 0.00000 0.00016 0.00011 1.96929 A20 1.93676 0.00000 0.00000 -0.00017 -0.00016 1.93660 A21 1.90572 0.00000 0.00000 -0.00014 -0.00013 1.90560 A22 1.92225 0.00000 0.00000 0.00072 0.00073 1.92298 A23 1.88663 0.00000 0.00000 -0.00114 -0.00113 1.88550 A24 1.83789 0.00000 0.00000 0.00057 0.00056 1.83845 A25 1.86949 0.00001 0.00000 -0.00173 -0.00174 1.86776 A26 1.78287 0.00003 0.00000 0.00215 0.00216 1.78503 A27 1.54852 -0.00002 0.00000 -0.00335 -0.00334 1.54517 A28 1.90172 -0.00004 0.00000 0.00000 0.00000 1.90172 A29 2.21976 0.00002 0.00000 0.00117 0.00116 2.22092 A30 2.03253 0.00001 0.00000 0.00067 0.00067 2.03321 A31 1.86729 -0.00001 0.00000 0.00177 0.00175 1.86905 A32 1.78601 0.00000 0.00000 -0.00226 -0.00225 1.78376 A33 1.54378 0.00001 0.00000 0.00318 0.00319 1.54697 A34 1.90131 0.00004 0.00000 -0.00024 -0.00024 1.90107 A35 2.22204 -0.00002 0.00000 -0.00107 -0.00108 2.22096 A36 2.03308 -0.00002 0.00000 -0.00036 -0.00036 2.03271 A37 2.09639 0.00000 0.00000 0.00053 0.00053 2.09692 A38 2.06928 0.00000 0.00000 -0.00060 -0.00061 2.06867 A39 2.09027 0.00000 0.00000 0.00004 0.00004 2.09031 A40 2.06861 0.00000 0.00000 0.00060 0.00059 2.06920 A41 2.09698 0.00000 0.00000 -0.00054 -0.00053 2.09644 A42 2.09022 0.00000 0.00000 -0.00006 -0.00006 2.09016 A43 1.84746 -0.00008 0.00000 -0.00047 -0.00047 1.84699 A44 1.84672 0.00006 0.00000 -0.00052 -0.00052 1.84620 A45 1.87249 0.00002 0.00000 -0.00020 -0.00020 1.87229 A46 1.91267 -0.00004 0.00000 0.00014 0.00014 1.91281 A47 1.91783 0.00004 0.00000 0.00019 0.00019 1.91802 A48 1.91175 0.00003 0.00000 -0.00024 -0.00024 1.91151 A49 1.91817 -0.00005 0.00000 -0.00007 -0.00007 1.91810 A50 1.93003 0.00001 0.00000 0.00016 0.00016 1.93019 D1 -1.20784 -0.00001 0.00000 -0.00957 -0.00956 -1.21740 D2 -3.00022 0.00000 0.00000 -0.00929 -0.00929 -3.00951 D3 0.55864 -0.00001 0.00000 -0.01370 -0.01370 0.54494 D4 0.96726 -0.00001 0.00000 -0.00997 -0.00996 0.95729 D5 -0.82512 0.00000 0.00000 -0.00969 -0.00969 -0.83481 D6 2.73374 -0.00001 0.00000 -0.01410 -0.01410 2.71963 D7 2.96721 0.00000 0.00000 -0.01037 -0.01036 2.95685 D8 1.17483 0.00001 0.00000 -0.01009 -0.01009 1.16474 D9 -1.54950 0.00000 0.00000 -0.01450 -0.01450 -1.56400 D10 -0.01054 0.00001 0.00000 0.01776 0.01776 0.00722 D11 2.15620 0.00001 0.00000 0.01869 0.01868 2.17489 D12 -2.10875 0.00001 0.00000 0.01920 0.01920 -2.08955 D13 -2.17831 0.00001 0.00000 0.01865 0.01866 -2.15965 D14 -0.01157 0.00001 0.00000 0.01959 0.01959 0.00801 D15 2.00666 0.00001 0.00000 0.02009 0.02010 2.02676 D16 2.08600 0.00001 0.00000 0.01915 0.01915 2.10515 D17 -2.03044 0.00001 0.00000 0.02009 0.02008 -2.01037 D18 -0.01221 0.00001 0.00000 0.02059 0.02059 0.00838 D19 1.12979 0.00001 0.00000 -0.00499 -0.00500 1.12480 D20 3.12750 -0.00002 0.00000 -0.00470 -0.00471 3.12279 D21 -1.11698 -0.00001 0.00000 -0.00460 -0.00461 -1.12159 D22 -3.10730 0.00001 0.00000 -0.00586 -0.00586 -3.11316 D23 -1.10960 -0.00002 0.00000 -0.00557 -0.00557 -1.11517 D24 0.92912 -0.00001 0.00000 -0.00547 -0.00547 0.92364 D25 -0.99319 0.00001 0.00000 -0.00606 -0.00606 -0.99925 D26 1.00451 -0.00002 0.00000 -0.00577 -0.00577 0.99874 D27 3.04322 -0.00001 0.00000 -0.00567 -0.00567 3.03755 D28 -0.58292 0.00001 0.00000 0.00285 0.00286 -0.58006 D29 2.80848 0.00000 0.00000 0.00285 0.00285 2.81133 D30 1.15357 0.00000 0.00000 -0.00204 -0.00205 1.15152 D31 -1.73822 0.00000 0.00000 -0.00205 -0.00205 -1.74027 D32 2.98833 0.00000 0.00000 -0.00164 -0.00163 2.98670 D33 0.09654 -0.00001 0.00000 -0.00164 -0.00164 0.09491 D34 1.21892 0.00000 0.00000 -0.00962 -0.00962 1.20930 D35 -0.95577 0.00000 0.00000 -0.01005 -0.01005 -0.96583 D36 -2.95512 0.00000 0.00000 -0.01048 -0.01049 -2.96561 D37 3.01071 0.00000 0.00000 -0.00947 -0.00947 3.00124 D38 0.83602 0.00000 0.00000 -0.00990 -0.00990 0.82611 D39 -1.16333 0.00000 0.00000 -0.01033 -0.01033 -1.17367 D40 -0.54212 -0.00001 0.00000 -0.01385 -0.01385 -0.55597 D41 -2.71682 -0.00001 0.00000 -0.01428 -0.01428 -2.73109 D42 1.56702 -0.00001 0.00000 -0.01471 -0.01471 1.55231 D43 -1.12428 0.00001 0.00000 -0.00498 -0.00498 -1.12925 D44 -3.12206 -0.00003 0.00000 -0.00440 -0.00439 -3.12645 D45 1.12269 -0.00001 0.00000 -0.00458 -0.00457 1.11812 D46 3.11397 0.00001 0.00000 -0.00585 -0.00585 3.10812 D47 1.11619 -0.00002 0.00000 -0.00527 -0.00527 1.11092 D48 -0.92225 -0.00001 0.00000 -0.00545 -0.00545 -0.92770 D49 0.99992 0.00001 0.00000 -0.00604 -0.00604 0.99388 D50 -0.99786 -0.00003 0.00000 -0.00546 -0.00546 -1.00332 D51 -3.03630 -0.00001 0.00000 -0.00564 -0.00563 -3.04194 D52 -2.81196 0.00000 0.00000 0.00285 0.00284 -2.80912 D53 0.57880 0.00001 0.00000 0.00302 0.00301 0.58181 D54 1.74117 -0.00001 0.00000 -0.00221 -0.00221 1.73896 D55 -1.15126 0.00000 0.00000 -0.00204 -0.00204 -1.15329 D56 -0.09395 -0.00001 0.00000 -0.00162 -0.00162 -0.09557 D57 -2.98637 0.00000 0.00000 -0.00144 -0.00145 -2.98782 D58 -0.00395 -0.00001 0.00000 0.00715 0.00715 0.00319 D59 1.91471 -0.00001 0.00000 0.00528 0.00529 1.92000 D60 -1.77338 -0.00001 0.00000 0.00190 0.00191 -1.77148 D61 -1.92024 -0.00004 0.00000 0.00550 0.00549 -1.91475 D62 -0.00157 -0.00003 0.00000 0.00363 0.00363 0.00206 D63 2.59352 -0.00004 0.00000 0.00025 0.00025 2.59377 D64 1.77261 -0.00002 0.00000 0.00176 0.00175 1.77436 D65 -2.59191 -0.00002 0.00000 -0.00011 -0.00011 -2.59203 D66 0.00318 -0.00002 0.00000 -0.00349 -0.00349 -0.00031 D67 -2.16046 0.00000 0.00000 -0.00430 -0.00429 -2.16475 D68 -0.18658 0.00001 0.00000 -0.00524 -0.00524 -0.19182 D69 2.47015 0.00000 0.00000 -0.00175 -0.00175 2.46840 D70 2.16195 0.00000 0.00000 0.00037 0.00036 2.16232 D71 0.18924 0.00000 0.00000 -0.00047 -0.00047 0.18877 D72 -2.47232 0.00001 0.00000 0.00276 0.00276 -2.46956 D73 -0.00096 -0.00001 0.00000 0.00230 0.00230 0.00133 D74 2.89182 0.00000 0.00000 0.00223 0.00223 2.89405 D75 -2.89428 0.00000 0.00000 0.00239 0.00239 -2.89189 D76 -0.00150 0.00000 0.00000 0.00233 0.00233 0.00083 D77 -0.30316 0.00000 0.00000 -0.00279 -0.00279 -0.30595 D78 -2.37741 -0.00002 0.00000 -0.00247 -0.00247 -2.37988 D79 1.78166 -0.00003 0.00000 -0.00288 -0.00288 1.77878 D80 0.30211 -0.00001 0.00000 0.00499 0.00499 0.30710 D81 2.37696 -0.00002 0.00000 0.00491 0.00491 2.38187 D82 -1.78249 -0.00003 0.00000 0.00491 0.00492 -1.77758 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.033141 0.001800 NO RMS Displacement 0.006746 0.001200 NO Predicted change in Energy=-1.351186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114651 -0.778025 -0.610280 2 6 0 -1.110022 -1.366636 0.358359 3 6 0 -1.106241 1.366121 0.357839 4 6 0 -2.116438 0.779632 -0.606396 5 1 0 -1.938483 -1.168308 -1.621728 6 1 0 -3.112802 -1.141008 -0.329001 7 1 0 -1.949277 1.175200 -1.617245 8 1 0 -3.113067 1.138784 -0.314944 9 6 0 0.717434 -0.693224 -0.868937 10 6 0 0.716026 0.690184 -0.871252 11 1 0 -0.967331 2.444846 0.304860 12 1 0 -0.974090 -2.445807 0.306493 13 6 0 -0.784509 0.705369 1.529157 14 1 0 -0.316598 1.244301 2.349117 15 6 0 -0.787319 -0.706043 1.529457 16 1 0 -0.322194 -1.246340 2.350105 17 8 0 1.779843 1.144375 -0.094738 18 8 0 1.779953 -1.143349 -0.089175 19 1 0 0.390485 -1.349446 -1.663865 20 1 0 0.387997 1.343120 -1.668465 21 6 0 2.579376 0.001928 0.172815 22 1 0 2.881772 0.003854 1.223692 23 1 0 3.465633 0.000612 -0.486469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514597 0.000000 3 C 2.559591 2.732760 0.000000 4 C 1.557663 2.559316 1.514667 0.000000 5 H 1.098355 2.155557 3.321843 2.203869 0.000000 6 H 1.098718 2.129437 3.283859 2.181409 1.746687 7 H 2.203727 3.326905 2.155949 1.098286 2.343537 8 H 2.181333 3.277599 2.128771 1.098727 2.900001 9 C 2.845136 2.302029 3.011922 3.204539 2.801124 10 C 3.199449 3.012791 2.299612 2.846226 3.326203 11 H 3.541288 3.814528 1.088922 2.218958 4.208297 12 H 2.218750 1.088934 3.814563 3.541438 2.506011 13 C 2.923512 2.402068 1.382783 2.517963 3.843227 14 H 4.010090 3.377814 2.145592 3.491475 4.921260 15 C 2.519020 1.382747 2.401720 2.921584 3.386566 16 H 3.492291 2.145272 3.377692 4.008088 4.288814 17 O 4.373612 3.855100 2.929757 3.946624 4.637472 18 O 3.946258 2.932934 3.850633 4.375756 4.021953 19 H 2.777097 2.518176 3.701592 3.454834 2.336381 20 H 3.447065 3.700657 2.517774 2.778076 3.423736 21 C 4.822390 3.939422 3.934340 4.823138 5.000088 22 H 5.379501 4.308302 4.302293 5.378956 5.718849 23 H 5.635705 4.849713 4.845565 5.637444 5.644436 6 7 8 9 10 6 H 0.000000 7 H 2.894509 0.000000 8 H 2.279835 1.746918 0.000000 9 C 3.893938 3.341006 4.282044 0.000000 10 C 4.278695 2.809908 3.895211 1.383410 0.000000 11 H 4.226485 2.504138 2.587303 3.750162 2.701068 12 H 2.584656 4.214671 4.220272 2.704522 3.752068 13 C 3.504683 3.387812 3.001789 3.156382 2.830865 14 H 4.547611 4.289807 3.863753 3.896036 3.426972 15 C 3.008476 3.845901 3.494896 2.831385 3.157990 16 H 3.869909 4.924542 4.536548 3.427681 3.899381 17 O 5.405167 4.028065 4.897865 2.259395 1.393187 18 O 4.898630 4.649497 5.403771 1.392691 2.259519 19 H 3.754775 3.442455 4.503971 1.081404 2.212307 20 H 4.496738 2.343858 3.759151 2.212345 1.081423 21 C 5.827436 5.008950 5.825311 2.243949 2.244069 22 H 6.297340 5.725558 6.292341 3.090206 3.090355 23 H 6.678615 5.655047 6.678633 2.860119 2.860752 11 12 13 14 15 11 H 0.000000 12 H 4.890658 0.000000 13 C 2.134972 3.385374 0.000000 14 H 2.458403 4.268665 1.087071 0.000000 15 C 3.385283 2.134784 1.411414 2.167316 0.000000 16 H 4.268967 2.457648 2.167224 2.490647 1.087072 17 O 3.065594 4.542526 3.066865 3.221409 3.557018 18 O 4.536295 3.072085 3.551510 4.005205 3.066284 19 H 4.485108 2.635599 3.974703 4.830271 3.463885 20 H 2.635285 4.484608 3.465008 4.080096 3.975819 21 C 4.308644 4.316989 3.694619 3.829679 3.698153 22 H 4.649547 4.659374 3.745270 3.610383 3.749624 23 H 5.123636 5.130779 4.756378 4.888003 4.759298 16 17 18 19 20 16 H 0.000000 17 O 4.013893 0.000000 18 O 3.221757 2.287731 0.000000 19 H 4.078051 3.257548 2.110153 0.000000 20 H 4.833071 2.110296 3.257948 2.692571 0.000000 21 C 3.836388 1.419867 1.421047 3.160831 3.160894 22 H 3.619005 2.062352 2.062450 4.046717 4.046865 23 H 4.893738 2.074496 2.075573 3.558856 3.559674 21 22 23 21 C 0.000000 22 H 1.093521 0.000000 23 H 1.104585 1.807084 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 -2.082065 -0.775937 -0.710896 2 6 0 -1.105396 -1.366695 0.284658 3 6 0 -1.100409 1.366057 0.288962 4 6 0 -2.083281 0.781711 -0.704376 5 1 0 -1.877627 -1.164573 -1.717649 6 1 0 -3.087907 -1.138918 -0.458490 7 1 0 -1.887520 1.178929 -1.709427 8 1 0 -3.087572 1.140847 -0.440512 9 6 0 0.756223 -0.692066 -0.889476 10 6 0 0.755484 0.691344 -0.889442 11 1 0 -0.959590 2.444804 0.241781 12 1 0 -0.968527 -2.445841 0.234781 13 6 0 -0.812110 0.703144 1.467740 14 1 0 -0.367263 1.240443 2.301493 15 6 0 -0.815544 -0.708265 1.465525 16 1 0 -0.373971 -1.250193 2.298023 17 8 0 1.797188 1.143688 -0.082468 18 8 0 1.796143 -1.144042 -0.080853 19 1 0 0.451524 -1.346768 -1.694436 20 1 0 0.450342 1.345804 -1.694456 21 6 0 2.588363 0.000397 0.205543 22 1 0 2.861018 0.000376 1.264528 23 1 0 3.492851 -0.000219 -0.428499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538419 0.9991077 0.9274316 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 649.1686592558 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001730 0.000046 0.000579 Ang= -0.21 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=164758057. 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) = -500.490585567 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000005157 0.000009656 -0.000004996 2 6 -0.000001325 -0.000004395 0.000005785 3 6 0.000000920 0.000001745 -0.000018908 4 6 -0.000000152 0.000005715 -0.000000498 5 1 -0.000009719 -0.000003750 -0.000000641 6 1 0.000001191 0.000006654 0.000012463 7 1 0.000011018 -0.000005356 -0.000001924 8 1 -0.000001019 0.000003700 -0.000011872 9 6 -0.000118060 -0.000056726 -0.000033888 10 6 0.000063336 0.000009494 0.000062749 11 1 -0.000007496 0.000000250 0.000005848 12 1 0.000003303 0.000000239 -0.000012763 13 6 -0.000008345 -0.000005466 0.000010728 14 1 -0.000000558 -0.000003427 -0.000001653 15 6 0.000001975 -0.000004838 0.000007608 16 1 -0.000000209 -0.000003176 0.000000839 17 8 -0.000150614 0.000240671 -0.000036117 18 8 0.000227313 0.000215782 -0.000039555 19 1 -0.000011458 -0.000016229 0.000010691 20 1 0.000025081 -0.000013897 -0.000013019 21 6 -0.000007054 -0.000358009 0.000048964 22 1 -0.000004539 0.000034260 0.000007269 23 1 -0.000018743 -0.000052897 0.000002890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358009 RMS 0.000070852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225529 RMS 0.000028757 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00063 0.00233 0.00355 0.00509 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02290 Eigenvalues --- 0.02433 0.02539 0.02875 0.03185 0.03550 Eigenvalues --- 0.03633 0.04080 0.04362 0.04660 0.05158 Eigenvalues --- 0.05193 0.05476 0.06766 0.07205 0.07469 Eigenvalues --- 0.07506 0.07960 0.08525 0.09074 0.09597 Eigenvalues --- 0.09712 0.10360 0.10661 0.11009 0.11810 Eigenvalues --- 0.11868 0.12654 0.14569 0.18605 0.18953 Eigenvalues --- 0.23199 0.25514 0.25804 0.25893 0.28655 Eigenvalues --- 0.29219 0.29885 0.30415 0.31510 0.31910 Eigenvalues --- 0.31993 0.32791 0.34011 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38078 0.38793 0.39384 Eigenvalues --- 0.41534 0.41597 0.43844 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.56774 0.56289 -0.17263 0.16979 0.15429 D72 R14 D28 D64 D53 1 -0.15168 -0.12100 0.11686 -0.11624 -0.11576 RFO step: Lambda0=4.854920081D-09 Lambda=-2.08698920D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304179 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86217 0.00000 0.00000 0.00006 0.00006 2.86223 R2 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R3 2.07559 0.00000 0.00000 -0.00007 -0.00007 2.07552 R4 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R5 4.35020 0.00000 0.00000 -0.00183 -0.00183 4.34837 R6 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 2.61301 0.00001 0.00000 0.00004 0.00004 2.61305 R8 2.86231 0.00000 0.00000 -0.00007 -0.00007 2.86224 R9 4.34564 0.00000 0.00000 0.00255 0.00255 4.34819 R10 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R11 2.61308 0.00002 0.00000 -0.00001 -0.00001 2.61307 R12 2.07546 0.00000 0.00000 0.00007 0.00007 2.07553 R13 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R14 2.61427 0.00003 0.00000 -0.00002 -0.00002 2.61425 R15 2.63180 0.00005 0.00000 0.00034 0.00033 2.63214 R16 2.04356 0.00001 0.00000 0.00000 0.00000 2.04356 R17 2.63274 -0.00002 0.00000 -0.00064 -0.00064 2.63210 R18 2.04359 -0.00001 0.00000 -0.00003 -0.00003 2.04356 R19 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R20 2.66719 0.00001 0.00000 0.00004 0.00004 2.66722 R21 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R22 2.68316 0.00023 0.00000 0.00157 0.00157 2.68473 R23 2.68539 -0.00022 0.00000 -0.00135 -0.00135 2.68404 R24 2.06646 0.00000 0.00000 0.00009 0.00009 2.06654 R25 2.08736 -0.00002 0.00000 -0.00010 -0.00010 2.08726 A1 1.96903 0.00000 0.00000 0.00017 0.00017 1.96920 A2 1.92245 0.00000 0.00000 0.00029 0.00029 1.92274 A3 1.88648 0.00000 0.00000 -0.00055 -0.00054 1.88594 A4 1.93672 0.00000 0.00000 -0.00005 -0.00005 1.93667 A5 1.90571 0.00000 0.00000 -0.00010 -0.00010 1.90561 A6 1.83804 0.00000 0.00000 0.00021 0.00021 1.83825 A7 1.64277 0.00000 0.00000 0.00122 0.00122 1.64399 A8 2.02359 0.00000 0.00000 0.00008 0.00008 2.02367 A9 2.10689 0.00000 0.00000 -0.00083 -0.00083 2.10606 A10 1.73698 0.00000 0.00000 -0.00071 -0.00071 1.73627 A11 1.69765 0.00000 0.00000 0.00079 0.00079 1.69844 A12 2.07678 0.00000 0.00000 0.00020 0.00020 2.07697 A13 1.64531 0.00000 0.00000 -0.00138 -0.00138 1.64392 A14 2.02382 0.00000 0.00000 -0.00013 -0.00013 2.02370 A15 2.10528 0.00000 0.00000 0.00080 0.00080 2.10608 A16 1.73563 0.00000 0.00000 0.00065 0.00065 1.73628 A17 1.69906 0.00000 0.00000 -0.00055 -0.00055 1.69851 A18 2.07704 0.00000 0.00000 -0.00013 -0.00013 2.07692 A19 1.96929 0.00000 0.00000 -0.00013 -0.00013 1.96915 A20 1.93660 0.00000 0.00000 0.00006 0.00006 1.93666 A21 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A22 1.92298 0.00000 0.00000 -0.00025 -0.00025 1.92273 A23 1.88550 0.00000 0.00000 0.00050 0.00050 1.88600 A24 1.83845 0.00000 0.00000 -0.00021 -0.00021 1.83824 A25 1.86776 0.00000 0.00000 0.00063 0.00062 1.86838 A26 1.78503 0.00003 0.00000 -0.00023 -0.00023 1.78480 A27 1.54517 -0.00001 0.00000 0.00087 0.00087 1.54604 A28 1.90172 -0.00003 0.00000 -0.00026 -0.00027 1.90146 A29 2.22092 0.00001 0.00000 0.00008 0.00008 2.22100 A30 2.03321 0.00001 0.00000 -0.00055 -0.00055 2.03265 A31 1.86905 -0.00001 0.00000 -0.00065 -0.00066 1.86839 A32 1.78376 -0.00001 0.00000 0.00097 0.00097 1.78473 A33 1.54697 0.00001 0.00000 -0.00087 -0.00087 1.54610 A34 1.90107 0.00003 0.00000 0.00058 0.00057 1.90164 A35 2.22096 -0.00002 0.00000 -0.00019 -0.00019 2.22077 A36 2.03271 -0.00001 0.00000 -0.00002 -0.00002 2.03269 A37 2.09692 0.00000 0.00000 -0.00025 -0.00025 2.09667 A38 2.06867 0.00000 0.00000 0.00028 0.00028 2.06895 A39 2.09031 0.00000 0.00000 -0.00007 -0.00007 2.09024 A40 2.06920 0.00000 0.00000 -0.00028 -0.00028 2.06892 A41 2.09644 0.00000 0.00000 0.00025 0.00025 2.09670 A42 2.09016 0.00000 0.00000 0.00009 0.00009 2.09025 A43 1.84699 -0.00006 0.00000 0.00005 0.00005 1.84703 A44 1.84620 0.00006 0.00000 0.00111 0.00110 1.84730 A45 1.87229 0.00001 0.00000 0.00030 0.00029 1.87259 A46 1.91281 -0.00002 0.00000 -0.00080 -0.00080 1.91202 A47 1.91802 0.00003 0.00000 -0.00003 -0.00003 1.91799 A48 1.91151 0.00003 0.00000 0.00086 0.00086 1.91237 A49 1.91810 -0.00006 0.00000 -0.00017 -0.00017 1.91794 A50 1.93019 0.00001 0.00000 -0.00014 -0.00014 1.93005 D1 -1.21740 0.00000 0.00000 0.00412 0.00412 -1.21328 D2 -3.00951 0.00000 0.00000 0.00428 0.00428 -3.00523 D3 0.54494 0.00000 0.00000 0.00565 0.00565 0.55058 D4 0.95729 0.00000 0.00000 0.00440 0.00440 0.96170 D5 -0.83481 0.00001 0.00000 0.00457 0.00457 -0.83025 D6 2.71963 0.00000 0.00000 0.00593 0.00593 2.72556 D7 2.95685 0.00000 0.00000 0.00451 0.00451 2.96136 D8 1.16474 0.00001 0.00000 0.00467 0.00467 1.16941 D9 -1.56400 0.00000 0.00000 0.00603 0.00603 -1.55796 D10 0.00722 0.00000 0.00000 -0.00736 -0.00736 -0.00014 D11 2.17489 0.00000 0.00000 -0.00774 -0.00774 2.16714 D12 -2.08955 0.00000 0.00000 -0.00794 -0.00794 -2.09749 D13 -2.15965 -0.00001 0.00000 -0.00783 -0.00783 -2.16749 D14 0.00801 0.00000 0.00000 -0.00821 -0.00821 -0.00020 D15 2.02676 -0.00001 0.00000 -0.00841 -0.00841 2.01835 D16 2.10515 -0.00001 0.00000 -0.00801 -0.00801 2.09715 D17 -2.01037 0.00000 0.00000 -0.00839 -0.00839 -2.01875 D18 0.00838 -0.00001 0.00000 -0.00858 -0.00858 -0.00020 D19 1.12480 0.00001 0.00000 0.00217 0.00217 1.12696 D20 3.12279 -0.00002 0.00000 0.00201 0.00201 3.12479 D21 -1.12159 -0.00001 0.00000 0.00163 0.00162 -1.11996 D22 -3.11316 0.00001 0.00000 0.00241 0.00241 -3.11075 D23 -1.11517 -0.00002 0.00000 0.00225 0.00225 -1.11292 D24 0.92364 -0.00001 0.00000 0.00186 0.00186 0.92551 D25 -0.99925 0.00001 0.00000 0.00265 0.00265 -0.99660 D26 0.99874 -0.00002 0.00000 0.00249 0.00249 1.00124 D27 3.03755 -0.00001 0.00000 0.00211 0.00211 3.03966 D28 -0.58006 0.00000 0.00000 -0.00089 -0.00089 -0.58095 D29 2.81133 0.00000 0.00000 -0.00116 -0.00116 2.81016 D30 1.15152 0.00000 0.00000 0.00085 0.00085 1.15237 D31 -1.74027 0.00000 0.00000 0.00058 0.00058 -1.73969 D32 2.98670 0.00000 0.00000 0.00055 0.00055 2.98725 D33 0.09491 0.00000 0.00000 0.00027 0.00027 0.09518 D34 1.20930 0.00001 0.00000 0.00425 0.00425 1.21354 D35 -0.96583 0.00001 0.00000 0.00446 0.00446 -0.96137 D36 -2.96561 0.00001 0.00000 0.00456 0.00456 -2.96105 D37 3.00124 0.00000 0.00000 0.00424 0.00424 3.00548 D38 0.82611 0.00000 0.00000 0.00445 0.00445 0.83056 D39 -1.17367 0.00000 0.00000 0.00455 0.00455 -1.16912 D40 -0.55597 0.00000 0.00000 0.00559 0.00559 -0.55037 D41 -2.73109 0.00000 0.00000 0.00580 0.00580 -2.72529 D42 1.55231 0.00000 0.00000 0.00590 0.00590 1.55821 D43 -1.12925 0.00001 0.00000 0.00211 0.00211 -1.12714 D44 -3.12645 -0.00002 0.00000 0.00129 0.00130 -3.12515 D45 1.11812 -0.00001 0.00000 0.00144 0.00144 1.11956 D46 3.10812 0.00001 0.00000 0.00244 0.00244 3.11056 D47 1.11092 -0.00001 0.00000 0.00163 0.00163 1.11255 D48 -0.92770 0.00000 0.00000 0.00177 0.00177 -0.92592 D49 0.99388 0.00001 0.00000 0.00256 0.00256 0.99644 D50 -1.00332 -0.00002 0.00000 0.00175 0.00175 -1.00157 D51 -3.04194 -0.00001 0.00000 0.00189 0.00189 -3.04005 D52 -2.80912 0.00000 0.00000 -0.00105 -0.00105 -2.81017 D53 0.58181 0.00000 0.00000 -0.00084 -0.00084 0.58097 D54 1.73896 0.00000 0.00000 0.00075 0.00075 1.73971 D55 -1.15329 0.00000 0.00000 0.00096 0.00096 -1.15233 D56 -0.09557 0.00000 0.00000 0.00036 0.00036 -0.09521 D57 -2.98782 0.00000 0.00000 0.00057 0.00057 -2.98726 D58 0.00319 -0.00001 0.00000 -0.00313 -0.00313 0.00007 D59 1.92000 -0.00001 0.00000 -0.00206 -0.00206 1.91794 D60 -1.77148 -0.00001 0.00000 -0.00132 -0.00132 -1.77280 D61 -1.91475 -0.00003 0.00000 -0.00304 -0.00304 -1.91779 D62 0.00206 -0.00003 0.00000 -0.00198 -0.00198 0.00008 D63 2.59377 -0.00003 0.00000 -0.00124 -0.00124 2.59253 D64 1.77436 -0.00001 0.00000 -0.00140 -0.00140 1.77296 D65 -2.59203 -0.00001 0.00000 -0.00034 -0.00033 -2.59236 D66 -0.00031 -0.00001 0.00000 0.00041 0.00041 0.00009 D67 -2.16475 0.00001 0.00000 0.00385 0.00385 -2.16090 D68 -0.19182 0.00002 0.00000 0.00434 0.00435 -0.18747 D69 2.46840 0.00000 0.00000 0.00311 0.00312 2.47152 D70 2.16232 -0.00001 0.00000 -0.00156 -0.00156 2.16076 D71 0.18877 -0.00001 0.00000 -0.00149 -0.00149 0.18728 D72 -2.46956 -0.00001 0.00000 -0.00206 -0.00205 -2.47161 D73 0.00133 0.00000 0.00000 -0.00139 -0.00139 -0.00006 D74 2.89405 0.00000 0.00000 -0.00109 -0.00109 2.89295 D75 -2.89189 0.00000 0.00000 -0.00116 -0.00116 -2.89304 D76 0.00083 0.00000 0.00000 -0.00086 -0.00086 -0.00003 D77 -0.30595 0.00002 0.00000 0.00421 0.00421 -0.30174 D78 -2.37988 -0.00002 0.00000 0.00345 0.00345 -2.37642 D79 1.77878 -0.00003 0.00000 0.00417 0.00417 1.78295 D80 0.30710 -0.00002 0.00000 -0.00528 -0.00528 0.30182 D81 2.38187 -0.00002 0.00000 -0.00559 -0.00559 2.37628 D82 -1.77758 -0.00003 0.00000 -0.00532 -0.00532 -1.78290 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.014988 0.001800 NO RMS Displacement 0.003042 0.001200 NO Predicted change in Energy=-1.040862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115695 -0.778709 -0.607983 2 6 0 -1.107891 -1.366419 0.357949 3 6 0 -1.107726 1.366365 0.358155 4 6 0 -2.115535 0.778955 -0.607958 5 1 0 -1.944631 -1.171654 -1.619238 6 1 0 -3.112992 -1.139649 -0.321069 7 1 0 -1.944184 1.171882 -1.619174 8 1 0 -3.112805 1.140112 -0.321239 9 6 0 0.716584 -0.691660 -0.871224 10 6 0 0.716582 0.691741 -0.871156 11 1 0 -0.970279 2.445312 0.305776 12 1 0 -0.970545 -2.445366 0.305298 13 6 0 -0.785122 0.705564 1.529199 14 1 0 -0.318310 1.245105 2.349394 15 6 0 -0.785170 -0.705870 1.529089 16 1 0 -0.318371 -1.245581 2.349178 17 8 0 1.780401 1.144159 -0.094218 18 8 0 1.780425 -1.143916 -0.094186 19 1 0 0.388712 -1.346248 -1.667118 20 1 0 0.388575 1.346207 -1.667098 21 6 0 2.578734 -0.000093 0.173622 22 1 0 2.877283 0.000092 1.225647 23 1 0 3.467457 -0.000187 -0.482246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559447 2.732784 0.000000 4 C 1.557664 2.559482 1.514630 0.000000 5 H 1.098319 2.155768 3.324460 2.203808 0.000000 6 H 1.098726 2.129066 3.280632 2.181345 1.746807 7 H 2.203799 3.324361 2.155763 1.098322 2.343536 8 H 2.181359 3.280804 2.129110 1.098722 2.897188 9 C 2.845818 2.301059 3.012465 3.202017 2.805705 10 C 3.202074 3.012544 2.300961 2.845657 3.333755 11 H 3.541362 3.814571 1.088927 2.218843 4.211589 12 H 2.218828 1.088927 3.814565 3.541367 2.505000 13 C 2.922506 2.401900 1.382779 2.518497 3.844615 14 H 4.009052 3.377773 2.145440 3.491882 4.922975 15 C 2.518468 1.382766 2.401933 2.922592 3.387221 16 H 3.491869 2.145446 3.377798 4.009139 4.289349 17 O 4.375037 3.853530 2.931774 3.946596 4.643764 18 O 3.946786 2.931945 3.853250 4.374916 4.025245 19 H 2.777755 2.518158 3.701260 3.451022 2.340355 20 H 3.450850 3.701157 2.518129 2.777430 3.433040 21 C 4.822325 3.935992 3.935892 4.822234 5.004771 22 H 5.375738 4.301379 4.301109 5.375589 5.719896 23 H 5.638573 4.848333 4.848303 5.638498 5.652945 6 7 8 9 10 6 H 0.000000 7 H 2.897303 0.000000 8 H 2.279762 1.746803 0.000000 9 C 3.894742 3.333452 4.280432 0.000000 10 C 4.280447 2.805306 3.894567 1.383401 0.000000 11 H 4.223281 2.505104 2.585945 3.751190 2.702902 12 H 2.585984 4.211419 4.223444 2.702978 3.751251 13 C 3.499613 3.387202 3.005173 3.157434 2.831432 14 H 4.541880 4.289331 3.866847 3.898006 3.427704 15 C 3.004997 3.844584 3.499893 2.831425 3.157490 16 H 3.866698 4.922928 4.542194 3.427675 3.898063 17 O 5.404863 4.024773 4.898472 2.259575 1.392848 18 O 4.898676 4.643406 5.404816 1.392868 2.259442 19 H 3.757188 3.433028 4.500444 1.081403 2.212342 20 H 4.500250 2.339755 3.756791 2.212218 1.081406 21 C 5.825724 5.004441 5.825682 2.244454 2.244505 22 H 6.290845 5.719496 6.290759 3.089338 3.089269 23 H 6.680320 5.652629 6.680274 2.862996 2.863098 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.134893 3.385362 0.000000 14 H 2.458034 4.268878 1.087077 0.000000 15 C 3.385366 2.134918 1.411434 2.167294 0.000000 16 H 4.268860 2.458101 2.167300 2.490687 1.087077 17 O 3.069077 4.540045 3.067533 3.222735 3.555262 18 O 4.539702 3.069397 3.554994 4.010386 3.067439 19 H 4.484985 2.635538 3.975457 4.831910 3.464652 20 H 2.635668 4.484816 3.464723 4.079475 3.975463 21 C 4.311956 4.312086 3.694735 3.831106 3.694762 22 H 4.650698 4.651138 3.742063 3.608972 3.742194 23 H 5.127859 5.127865 4.756934 4.888862 4.756920 16 17 18 19 20 16 H 0.000000 17 O 4.010722 0.000000 18 O 3.222625 2.288074 0.000000 19 H 4.079305 3.257751 2.109957 0.000000 20 H 4.831937 2.109966 3.257608 2.692455 0.000000 21 C 3.831124 1.420699 1.420335 3.161749 3.161893 22 H 3.609187 2.062542 2.062476 4.046443 4.046438 23 H 4.888810 2.075150 2.074797 3.562931 3.563168 21 22 23 21 C 0.000000 22 H 1.093566 0.000000 23 H 1.104532 1.806987 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 -2.082843 -0.778603 -0.707447 2 6 0 -1.102921 -1.366448 0.286680 3 6 0 -1.102712 1.366336 0.287213 4 6 0 -2.082656 0.779061 -0.707233 5 1 0 -1.883103 -1.171433 -1.713475 6 1 0 -3.087901 -1.139556 -0.449047 7 1 0 -1.882616 1.172103 -1.713122 8 1 0 -3.087668 1.140206 -0.448942 9 6 0 0.755777 -0.691584 -0.890043 10 6 0 0.755798 0.691818 -0.889811 11 1 0 -0.963812 2.445286 0.238890 12 1 0 -0.964153 -2.445392 0.237827 13 6 0 -0.813545 0.705391 1.466878 14 1 0 -0.370233 1.244826 2.300077 15 6 0 -0.813616 -0.706043 1.466599 16 1 0 -0.370333 -1.245861 2.299566 17 8 0 1.797105 1.144122 -0.082888 18 8 0 1.797087 -1.143953 -0.083125 19 1 0 0.450654 -1.346071 -1.695014 20 1 0 0.450566 1.346384 -1.694681 21 6 0 2.587480 -0.000178 0.207407 22 1 0 2.855996 -0.000124 1.267495 23 1 0 3.494491 -0.000214 -0.422927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534532 0.9990920 0.9274589 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 649.1515782502 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000639 -0.000003 -0.000223 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586499 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000002889 0.000000310 -0.000001398 2 6 0.000002516 -0.000001446 -0.000003449 3 6 -0.000003148 -0.000001736 0.000002810 4 6 0.000002615 -0.000002564 -0.000002242 5 1 0.000001821 0.000000648 -0.000001658 6 1 0.000000571 -0.000000151 -0.000002937 7 1 -0.000000031 0.000000465 -0.000000462 8 1 -0.000000373 -0.000000789 -0.000000319 9 6 0.000002428 0.000009340 0.000013069 10 6 -0.000015468 0.000013714 -0.000012131 11 1 0.000000261 0.000000083 -0.000003272 12 1 -0.000000129 0.000000154 0.000001460 13 6 -0.000001308 0.000000646 -0.000001331 14 1 -0.000000431 -0.000000042 -0.000000229 15 6 -0.000002899 0.000002647 0.000002469 16 1 -0.000001197 0.000000243 -0.000000267 17 8 0.000050551 -0.000079204 -0.000005016 18 8 -0.000036580 -0.000079991 0.000002205 19 1 0.000001351 0.000004977 -0.000001822 20 1 0.000001849 0.000005913 0.000002510 21 6 0.000002769 0.000118808 0.000008562 22 1 -0.000000492 -0.000011565 0.000002188 23 1 -0.000001786 0.000019541 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118808 RMS 0.000021655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074084 RMS 0.000009337 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03835 0.00036 0.00214 0.00349 0.00505 Eigenvalues --- 0.01345 0.01456 0.01501 0.01619 0.02301 Eigenvalues --- 0.02441 0.02544 0.02853 0.03187 0.03554 Eigenvalues --- 0.03637 0.04080 0.04362 0.04667 0.05133 Eigenvalues --- 0.05194 0.05470 0.06525 0.07207 0.07460 Eigenvalues --- 0.07507 0.07962 0.08525 0.09055 0.09579 Eigenvalues --- 0.09804 0.10403 0.10662 0.11029 0.11810 Eigenvalues --- 0.11868 0.12664 0.14569 0.18610 0.18925 Eigenvalues --- 0.23261 0.25503 0.25789 0.25893 0.28656 Eigenvalues --- 0.29257 0.29885 0.30415 0.31510 0.31907 Eigenvalues --- 0.31963 0.32793 0.34008 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38073 0.38793 0.39383 Eigenvalues --- 0.41535 0.41592 0.43845 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.56670 0.56226 -0.17411 0.17244 0.15396 D72 R14 D28 D64 D53 1 -0.15225 -0.12098 0.11618 -0.11596 -0.11542 RFO step: Lambda0=2.130133223D-11 Lambda=-1.16624997D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064571 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00001 0.00001 2.86225 R2 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34837 0.00000 0.00000 -0.00055 -0.00055 4.34783 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R8 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R9 4.34819 0.00000 0.00000 0.00060 0.00060 4.34879 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R11 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R12 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R15 2.63214 0.00001 0.00000 0.00002 0.00002 2.63216 R16 2.04356 0.00000 0.00000 0.00001 0.00001 2.04356 R17 2.63210 0.00000 0.00000 -0.00003 -0.00003 2.63207 R18 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68473 -0.00007 0.00000 -0.00051 -0.00051 2.68422 R23 2.68404 0.00007 0.00000 0.00054 0.00054 2.68458 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96917 A2 1.92274 0.00000 0.00000 0.00005 0.00005 1.92279 A3 1.88594 0.00000 0.00000 -0.00004 -0.00004 1.88590 A4 1.93667 0.00000 0.00000 -0.00003 -0.00003 1.93664 A5 1.90561 0.00000 0.00000 0.00001 0.00001 1.90563 A6 1.83825 0.00000 0.00000 0.00004 0.00004 1.83829 A7 1.64399 0.00000 0.00000 0.00018 0.00018 1.64416 A8 2.02367 0.00000 0.00000 0.00005 0.00005 2.02373 A9 2.10606 0.00000 0.00000 -0.00014 -0.00014 2.10591 A10 1.73627 0.00000 0.00000 -0.00013 -0.00013 1.73614 A11 1.69844 0.00000 0.00000 0.00024 0.00024 1.69868 A12 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07694 A13 1.64392 0.00000 0.00000 -0.00021 -0.00021 1.64371 A14 2.02370 0.00000 0.00000 -0.00006 -0.00006 2.02364 A15 2.10608 0.00000 0.00000 0.00015 0.00015 2.10623 A16 1.73628 0.00000 0.00000 0.00013 0.00013 1.73641 A17 1.69851 0.00000 0.00000 -0.00021 -0.00021 1.69830 A18 2.07692 0.00000 0.00000 0.00004 0.00004 2.07695 A19 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A20 1.93666 0.00000 0.00000 0.00003 0.00003 1.93669 A21 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A22 1.92273 0.00000 0.00000 -0.00005 -0.00005 1.92268 A23 1.88600 0.00000 0.00000 0.00004 0.00004 1.88604 A24 1.83824 0.00000 0.00000 -0.00004 -0.00004 1.83820 A25 1.86838 0.00000 0.00000 0.00009 0.00009 1.86847 A26 1.78480 0.00000 0.00000 -0.00018 -0.00018 1.78462 A27 1.54604 0.00000 0.00000 0.00028 0.00028 1.54632 A28 1.90146 0.00000 0.00000 0.00017 0.00017 1.90163 A29 2.22100 0.00000 0.00000 -0.00025 -0.00025 2.22075 A30 2.03265 0.00000 0.00000 -0.00005 -0.00005 2.03260 A31 1.86839 0.00000 0.00000 -0.00010 -0.00010 1.86829 A32 1.78473 0.00001 0.00000 0.00032 0.00032 1.78505 A33 1.54610 0.00000 0.00000 -0.00028 -0.00028 1.54582 A34 1.90164 -0.00001 0.00000 -0.00015 -0.00015 1.90149 A35 2.22077 0.00001 0.00000 0.00024 0.00024 2.22100 A36 2.03269 0.00000 0.00000 -0.00003 -0.00003 2.03266 A37 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09664 A38 2.06895 0.00000 0.00000 0.00001 0.00001 2.06896 A39 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A40 2.06892 0.00000 0.00000 -0.00001 -0.00001 2.06891 A41 2.09670 0.00000 0.00000 0.00002 0.00002 2.09671 A42 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A43 1.84703 0.00003 0.00000 0.00028 0.00028 1.84731 A44 1.84730 -0.00002 0.00000 -0.00015 -0.00015 1.84715 A45 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A46 1.91202 0.00001 0.00000 0.00026 0.00026 1.91228 A47 1.91799 -0.00002 0.00000 -0.00007 -0.00007 1.91792 A48 1.91237 -0.00001 0.00000 -0.00024 -0.00024 1.91212 A49 1.91794 0.00002 0.00000 0.00004 0.00004 1.91798 A50 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93004 D1 -1.21328 0.00000 0.00000 0.00061 0.00061 -1.21267 D2 -3.00523 0.00000 0.00000 0.00065 0.00065 -3.00457 D3 0.55058 0.00000 0.00000 0.00098 0.00098 0.55156 D4 0.96170 0.00000 0.00000 0.00058 0.00058 0.96228 D5 -0.83025 0.00000 0.00000 0.00063 0.00063 -0.82962 D6 2.72556 0.00000 0.00000 0.00095 0.00095 2.72651 D7 2.96136 0.00000 0.00000 0.00063 0.00063 2.96199 D8 1.16941 0.00000 0.00000 0.00068 0.00068 1.17009 D9 -1.55796 0.00000 0.00000 0.00100 0.00100 -1.55696 D10 -0.00014 0.00000 0.00000 -0.00128 -0.00128 -0.00142 D11 2.16714 0.00000 0.00000 -0.00131 -0.00131 2.16584 D12 -2.09749 0.00000 0.00000 -0.00135 -0.00135 -2.09884 D13 -2.16749 0.00000 0.00000 -0.00130 -0.00130 -2.16879 D14 -0.00020 0.00000 0.00000 -0.00133 -0.00133 -0.00153 D15 2.01835 0.00000 0.00000 -0.00137 -0.00137 2.01698 D16 2.09715 0.00000 0.00000 -0.00134 -0.00134 2.09581 D17 -2.01875 0.00000 0.00000 -0.00136 -0.00136 -2.02012 D18 -0.00020 0.00000 0.00000 -0.00140 -0.00140 -0.00161 D19 1.12696 0.00000 0.00000 0.00073 0.00073 1.12769 D20 3.12479 0.00000 0.00000 0.00087 0.00087 3.12567 D21 -1.11996 0.00000 0.00000 0.00087 0.00087 -1.11909 D22 -3.11075 0.00000 0.00000 0.00080 0.00080 -3.10995 D23 -1.11292 0.00000 0.00000 0.00095 0.00095 -1.11197 D24 0.92551 0.00000 0.00000 0.00094 0.00094 0.92645 D25 -0.99660 0.00000 0.00000 0.00080 0.00080 -0.99579 D26 1.00124 0.00000 0.00000 0.00095 0.00095 1.00218 D27 3.03966 0.00000 0.00000 0.00094 0.00094 3.04061 D28 -0.58095 0.00000 0.00000 -0.00019 -0.00019 -0.58115 D29 2.81016 0.00000 0.00000 -0.00020 -0.00020 2.80997 D30 1.15237 0.00000 0.00000 0.00014 0.00014 1.15251 D31 -1.73969 0.00000 0.00000 0.00013 0.00013 -1.73956 D32 2.98725 0.00000 0.00000 0.00012 0.00012 2.98737 D33 0.09518 0.00000 0.00000 0.00012 0.00012 0.09530 D34 1.21354 0.00000 0.00000 0.00063 0.00063 1.21417 D35 -0.96137 0.00000 0.00000 0.00061 0.00061 -0.96076 D36 -2.96105 0.00000 0.00000 0.00066 0.00066 -2.96039 D37 3.00548 0.00000 0.00000 0.00065 0.00065 3.00613 D38 0.83056 0.00000 0.00000 0.00063 0.00063 0.83120 D39 -1.16912 0.00000 0.00000 0.00068 0.00068 -1.16843 D40 -0.55037 0.00000 0.00000 0.00098 0.00098 -0.54939 D41 -2.72529 0.00000 0.00000 0.00096 0.00096 -2.72433 D42 1.55821 0.00000 0.00000 0.00102 0.00102 1.55923 D43 -1.12714 0.00000 0.00000 0.00072 0.00072 -1.12643 D44 -3.12515 0.00000 0.00000 0.00078 0.00078 -3.12438 D45 1.11956 0.00000 0.00000 0.00084 0.00084 1.12040 D46 3.11056 0.00000 0.00000 0.00080 0.00080 3.11136 D47 1.11255 0.00000 0.00000 0.00086 0.00086 1.11341 D48 -0.92592 0.00000 0.00000 0.00093 0.00093 -0.92500 D49 0.99644 0.00000 0.00000 0.00079 0.00079 0.99723 D50 -1.00157 0.00000 0.00000 0.00085 0.00085 -1.00072 D51 -3.04005 0.00000 0.00000 0.00092 0.00092 -3.03913 D52 -2.81017 0.00000 0.00000 -0.00025 -0.00025 -2.81042 D53 0.58097 0.00000 0.00000 -0.00020 -0.00020 0.58078 D54 1.73971 0.00000 0.00000 0.00010 0.00010 1.73981 D55 -1.15233 0.00000 0.00000 0.00015 0.00015 -1.15218 D56 -0.09521 0.00000 0.00000 0.00007 0.00007 -0.09514 D57 -2.98726 0.00000 0.00000 0.00012 0.00012 -2.98713 D58 0.00007 0.00000 0.00000 -0.00089 -0.00089 -0.00082 D59 1.91794 0.00001 0.00000 -0.00063 -0.00063 1.91730 D60 -1.77280 0.00000 0.00000 -0.00055 -0.00055 -1.77335 D61 -1.91779 0.00000 0.00000 -0.00080 -0.00080 -1.91859 D62 0.00008 0.00000 0.00000 -0.00054 -0.00054 -0.00046 D63 2.59253 0.00000 0.00000 -0.00046 -0.00046 2.59207 D64 1.77296 0.00000 0.00000 -0.00056 -0.00056 1.77240 D65 -2.59236 0.00000 0.00000 -0.00030 -0.00030 -2.59266 D66 0.00009 0.00000 0.00000 -0.00022 -0.00022 -0.00013 D67 -2.16090 0.00000 0.00000 0.00069 0.00069 -2.16021 D68 -0.18747 0.00001 0.00000 0.00077 0.00077 -0.18670 D69 2.47152 0.00000 0.00000 0.00048 0.00048 2.47200 D70 2.16076 0.00000 0.00000 0.00017 0.00017 2.16093 D71 0.18728 0.00000 0.00000 0.00018 0.00018 0.18746 D72 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47161 D73 -0.00006 0.00000 0.00000 -0.00019 -0.00019 -0.00025 D74 2.89295 0.00000 0.00000 -0.00018 -0.00018 2.89277 D75 -2.89304 0.00000 0.00000 -0.00013 -0.00013 -2.89318 D76 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00016 D77 -0.30174 0.00000 0.00000 0.00029 0.00029 -0.30145 D78 -2.37642 0.00001 0.00000 0.00042 0.00042 -2.37600 D79 1.78295 0.00001 0.00000 0.00031 0.00031 1.78326 D80 0.30182 0.00000 0.00000 -0.00067 -0.00067 0.30115 D81 2.37628 0.00000 0.00000 -0.00048 -0.00048 2.37580 D82 -1.78290 0.00001 0.00000 -0.00063 -0.00063 -1.78352 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-5.829722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115789 -0.778934 -0.607594 2 6 0 -1.107392 -1.366280 0.357953 3 6 0 -1.108189 1.366503 0.358163 4 6 0 -2.115456 0.778728 -0.608288 5 1 0 -1.945461 -1.172329 -1.618792 6 1 0 -3.112912 -1.139643 -0.319795 7 1 0 -1.943414 1.171203 -1.619568 8 1 0 -3.112885 1.140119 -0.322412 9 6 0 0.716376 -0.691329 -0.871622 10 6 0 0.716737 0.692071 -0.870930 11 1 0 -0.971111 2.445497 0.305740 12 1 0 -0.969681 -2.445179 0.305333 13 6 0 -0.785380 0.705822 1.529205 14 1 0 -0.318812 1.245559 2.349410 15 6 0 -0.784809 -0.705610 1.529078 16 1 0 -0.317678 -1.245123 2.349110 17 8 0 1.780607 1.143661 -0.093608 18 8 0 1.780357 -1.144441 -0.095251 19 1 0 0.388143 -1.345262 -1.667910 20 1 0 0.389009 1.347180 -1.666450 21 6 0 2.578697 -0.000552 0.173684 22 1 0 2.876893 -0.001411 1.225813 23 1 0 3.467646 -0.000111 -0.481870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514635 0.000000 3 C 2.559461 2.732783 0.000000 4 C 1.557662 2.559467 1.514626 0.000000 5 H 1.098314 2.155806 3.324912 2.203778 0.000000 6 H 1.098724 2.129042 3.280138 2.181352 1.746827 7 H 2.203824 3.323905 2.155728 1.098327 2.343533 8 H 2.181351 3.281301 2.129140 1.098724 2.896704 9 C 2.845794 2.300770 3.012653 3.201513 2.806244 10 C 3.202562 3.012376 2.301279 2.845665 3.335054 11 H 3.541386 3.814569 1.088929 2.218804 4.212107 12 H 2.218868 1.088925 3.814564 3.541339 2.504906 13 C 2.922396 2.401902 1.382767 2.518589 3.844883 14 H 4.008936 3.377790 2.145416 3.491968 4.923292 15 C 2.518382 1.382779 2.401930 2.922706 3.387334 16 H 3.491795 2.145468 3.377776 4.009262 4.289432 17 O 4.375209 3.852824 2.932388 3.946819 4.644737 18 O 3.946649 2.931501 3.854105 4.374830 4.025379 19 H 2.777530 2.518171 3.701033 3.449947 2.340518 20 H 3.451891 3.701390 2.518141 2.777623 3.435105 21 C 4.822289 3.935279 3.936496 4.822222 5.005401 22 H 5.375202 4.300067 4.301731 5.375508 5.719959 23 H 5.638893 4.847957 4.848871 5.638581 5.654062 6 7 8 9 10 6 H 0.000000 7 H 2.897783 0.000000 8 H 2.279763 1.746781 0.000000 9 C 3.894734 3.332107 4.280079 0.000000 10 C 4.280788 2.804716 3.894564 1.383399 0.000000 11 H 4.222776 2.505197 2.585688 3.751463 2.703311 12 H 2.586243 4.210893 4.223950 2.702592 3.750992 13 C 3.498850 3.387092 3.005725 3.157732 2.831465 14 H 4.541018 4.289248 3.867376 3.898487 3.427726 15 C 3.004460 3.844316 3.500667 2.831452 3.157244 16 H 3.866202 4.922607 4.543082 3.427691 3.897614 17 O 5.404736 4.024630 4.898840 2.259443 1.392833 18 O 4.898421 4.642437 5.405056 1.392881 2.259589 19 H 3.757270 3.430902 4.499408 1.081407 2.212210 20 H 4.501247 2.339522 3.756671 2.212338 1.081400 21 C 5.825415 5.003823 5.825920 2.244565 2.244513 22 H 6.289852 5.718966 6.291068 3.089183 3.089259 23 H 6.680460 5.652071 6.680490 2.863420 2.863212 11 12 13 14 15 11 H 0.000000 12 H 4.890677 0.000000 13 C 2.134907 3.385357 0.000000 14 H 2.458034 4.268891 1.087078 0.000000 15 C 3.385371 2.134908 1.411432 2.167293 0.000000 16 H 4.268842 2.458102 2.167297 2.490682 1.087078 17 O 3.070213 4.539054 3.067493 3.222776 3.554472 18 O 4.540818 3.068402 3.556028 4.011855 3.067750 19 H 4.484720 2.635753 3.975631 4.832287 3.464925 20 H 2.635482 4.485081 3.464497 4.079029 3.975323 21 C 4.312973 4.310976 3.695053 3.831728 3.694235 22 H 4.651992 4.649238 3.742254 3.609700 3.741113 23 H 5.128732 5.127174 4.757204 4.889285 4.756576 16 17 18 19 20 16 H 0.000000 17 O 4.009484 0.000000 18 O 3.222853 2.288103 0.000000 19 H 4.079787 3.257625 2.109940 0.000000 20 H 4.831580 2.109929 3.257713 2.692442 0.000000 21 C 3.830199 1.420428 1.420618 3.161999 3.161836 22 H 3.607478 2.062500 2.062552 4.046412 4.046412 23 H 4.888065 2.074864 2.075069 3.563631 3.563205 21 22 23 21 C 0.000000 22 H 1.093571 0.000000 23 H 1.104527 1.806979 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 -2.082785 -0.779758 -0.706458 2 6 0 -1.102168 -1.366249 0.287795 3 6 0 -1.103476 1.366533 0.286129 4 6 0 -2.082719 0.777902 -0.708199 5 1 0 -1.883673 -1.173798 -1.712133 6 1 0 -3.087629 -1.140477 -0.446911 7 1 0 -1.882038 1.169733 -1.714439 8 1 0 -3.087948 1.139282 -0.451072 9 6 0 0.755732 -0.691753 -0.889833 10 6 0 0.755817 0.691646 -0.890070 11 1 0 -0.965161 2.445519 0.236898 12 1 0 -0.962816 -2.445156 0.239847 13 6 0 -0.814004 0.706706 1.466332 14 1 0 -0.371069 1.247089 2.299118 15 6 0 -0.813169 -0.704726 1.467178 16 1 0 -0.369466 -1.243593 2.300538 17 8 0 1.797049 1.143977 -0.083090 18 8 0 1.797268 -1.144127 -0.083188 19 1 0 0.450415 -1.346288 -1.694698 20 1 0 0.450742 1.346154 -1.695039 21 6 0 2.587420 0.000106 0.207583 22 1 0 2.855550 0.000015 1.267774 23 1 0 3.494666 0.000288 -0.422405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534168 0.9990793 0.9274532 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 649.1486162539 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000366 0.000002 -0.000085 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586511 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.000002017 0.000000961 -0.000001446 2 6 -0.000003369 -0.000000142 -0.000001922 3 6 0.000003430 -0.000000369 -0.000000532 4 6 -0.000001582 0.000000335 -0.000000714 5 1 0.000001980 0.000000004 -0.000000588 6 1 -0.000000497 0.000000137 -0.000002702 7 1 -0.000000365 0.000000106 -0.000001385 8 1 0.000000590 -0.000000630 0.000000002 9 6 -0.000002939 -0.000010725 -0.000004284 10 6 0.000003193 -0.000006484 0.000005775 11 1 0.000001192 -0.000000354 0.000000246 12 1 -0.000000719 -0.000000193 -0.000001886 13 6 -0.000001727 -0.000000002 -0.000001180 14 1 -0.000002073 0.000000436 0.000000370 15 6 0.000000627 -0.000000048 0.000000672 16 1 -0.000001719 0.000000212 0.000000150 17 8 -0.000020142 0.000047264 0.000005110 18 8 0.000020960 0.000047553 -0.000000880 19 1 0.000003066 -0.000003400 0.000001300 20 1 -0.000001628 -0.000003097 -0.000000114 21 6 0.000000938 -0.000065503 0.000000219 22 1 -0.000000948 0.000007020 0.000001679 23 1 -0.000000285 -0.000013081 0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065503 RMS 0.000012171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040944 RMS 0.000005416 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03810 -0.00049 0.00202 0.00359 0.00514 Eigenvalues --- 0.01345 0.01449 0.01501 0.01615 0.02305 Eigenvalues --- 0.02444 0.02546 0.02829 0.03190 0.03556 Eigenvalues --- 0.03639 0.04080 0.04362 0.04678 0.05113 Eigenvalues --- 0.05196 0.05466 0.06381 0.07208 0.07457 Eigenvalues --- 0.07507 0.07962 0.08525 0.09047 0.09572 Eigenvalues --- 0.09928 0.10421 0.10663 0.11074 0.11811 Eigenvalues --- 0.11868 0.12670 0.14569 0.18617 0.18910 Eigenvalues --- 0.23379 0.25498 0.25781 0.25893 0.28656 Eigenvalues --- 0.29277 0.29886 0.30415 0.31510 0.31906 Eigenvalues --- 0.31954 0.32796 0.34008 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38083 0.38793 0.39393 Eigenvalues --- 0.41535 0.41594 0.43845 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D69 1 0.56609 0.56187 -0.17519 0.17352 0.15395 D72 R14 D28 D64 D53 1 -0.15218 -0.12081 0.11604 -0.11574 -0.11503 RFO step: Lambda0=4.955576574D-11 Lambda=-4.87216220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06151105 RMS(Int)= 0.00231949 Iteration 2 RMS(Cart)= 0.00296420 RMS(Int)= 0.00063233 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00063233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86225 0.00000 0.00000 -0.00033 -0.00040 2.86184 R2 2.94355 0.00000 0.00000 -0.00009 -0.00024 2.94331 R3 2.07551 0.00000 0.00000 0.00145 0.00145 2.07696 R4 2.07629 0.00000 0.00000 -0.00025 -0.00025 2.07604 R5 4.34783 0.00000 0.00000 0.04885 0.04876 4.39659 R6 2.05777 0.00000 0.00000 0.00021 0.00021 2.05798 R7 2.61307 0.00000 0.00000 -0.00175 -0.00161 2.61147 R8 2.86223 0.00000 0.00000 0.00024 0.00020 2.86242 R9 4.34879 0.00000 0.00000 -0.05489 -0.05491 4.29388 R10 2.05778 0.00000 0.00000 -0.00021 -0.00021 2.05757 R11 2.61305 0.00000 0.00000 0.00179 0.00195 2.61500 R12 2.07554 0.00000 0.00000 -0.00153 -0.00153 2.07400 R13 2.07629 0.00000 0.00000 0.00026 0.00026 2.07655 R14 2.61425 0.00000 0.00000 0.00098 0.00045 2.61470 R15 2.63216 -0.00001 0.00000 -0.00240 -0.00260 2.62956 R16 2.04356 0.00000 0.00000 -0.00046 -0.00046 2.04310 R17 2.63207 0.00001 0.00000 0.00600 0.00599 2.63806 R18 2.04355 0.00000 0.00000 0.00105 0.00105 2.04460 R19 2.05428 0.00000 0.00000 -0.00037 -0.00037 2.05391 R20 2.66722 0.00000 0.00000 -0.00027 0.00005 2.66727 R21 2.05428 0.00000 0.00000 0.00011 0.00011 2.05439 R22 2.68422 0.00004 0.00000 -0.01939 -0.01901 2.66521 R23 2.68458 -0.00004 0.00000 0.01699 0.01718 2.70175 R24 2.06655 0.00000 0.00000 -0.00098 -0.00098 2.06557 R25 2.08725 0.00000 0.00000 0.00079 0.00079 2.08804 A1 1.96917 0.00000 0.00000 -0.00080 -0.00441 1.96477 A2 1.92279 0.00000 0.00000 -0.00719 -0.00608 1.91671 A3 1.88590 0.00000 0.00000 0.01011 0.01123 1.89713 A4 1.93664 0.00000 0.00000 0.00080 0.00173 1.93837 A5 1.90563 0.00000 0.00000 0.00193 0.00311 1.90874 A6 1.83829 0.00000 0.00000 -0.00471 -0.00524 1.83305 A7 1.64416 0.00000 0.00000 -0.02930 -0.02974 1.61442 A8 2.02373 0.00000 0.00000 -0.00399 -0.00323 2.02049 A9 2.10591 0.00000 0.00000 0.01812 0.01665 2.12256 A10 1.73614 0.00000 0.00000 0.01467 0.01487 1.75101 A11 1.69868 0.00000 0.00000 -0.01722 -0.01671 1.68197 A12 2.07694 0.00000 0.00000 -0.00063 -0.00052 2.07642 A13 1.64371 0.00000 0.00000 0.03034 0.02995 1.67366 A14 2.02364 0.00000 0.00000 0.00333 0.00404 2.02768 A15 2.10623 0.00000 0.00000 -0.01722 -0.01860 2.08763 A16 1.73641 0.00000 0.00000 -0.01251 -0.01238 1.72403 A17 1.69830 0.00000 0.00000 0.01393 0.01445 1.71275 A18 2.07695 0.00000 0.00000 0.00051 0.00059 2.07754 A19 1.96917 0.00000 0.00000 0.00108 -0.00262 1.96656 A20 1.93669 0.00000 0.00000 -0.00130 -0.00025 1.93644 A21 1.90563 0.00000 0.00000 -0.00091 0.00019 1.90582 A22 1.92268 0.00000 0.00000 0.00639 0.00765 1.93033 A23 1.88604 0.00000 0.00000 -0.00993 -0.00890 1.87714 A24 1.83820 0.00000 0.00000 0.00455 0.00400 1.84220 A25 1.86847 0.00000 0.00000 -0.01356 -0.01461 1.85386 A26 1.78462 0.00000 0.00000 0.01588 0.01650 1.80112 A27 1.54632 0.00000 0.00000 -0.02361 -0.02321 1.52311 A28 1.90163 0.00000 0.00000 0.00282 0.00278 1.90441 A29 2.22075 0.00000 0.00000 0.00391 0.00339 2.22415 A30 2.03260 0.00000 0.00000 0.00661 0.00684 2.03944 A31 1.86829 0.00000 0.00000 0.01387 0.01270 1.88099 A32 1.78505 0.00000 0.00000 -0.02299 -0.02211 1.76294 A33 1.54582 0.00000 0.00000 0.02755 0.02797 1.57379 A34 1.90149 0.00000 0.00000 -0.00631 -0.00633 1.89517 A35 2.22100 0.00000 0.00000 -0.00412 -0.00463 2.21637 A36 2.03266 0.00000 0.00000 -0.00150 -0.00132 2.03134 A37 2.09664 0.00000 0.00000 0.00451 0.00486 2.10151 A38 2.06896 0.00000 0.00000 -0.00474 -0.00547 2.06349 A39 2.09024 0.00000 0.00000 -0.00010 0.00029 2.09053 A40 2.06891 0.00000 0.00000 0.00500 0.00426 2.07317 A41 2.09671 0.00000 0.00000 -0.00502 -0.00467 2.09204 A42 2.09025 0.00000 0.00000 -0.00056 -0.00017 2.09008 A43 1.84731 -0.00002 0.00000 0.00053 -0.00026 1.84705 A44 1.84715 0.00002 0.00000 -0.01389 -0.01497 1.83218 A45 1.87261 0.00000 0.00000 -0.00292 -0.00332 1.86929 A46 1.91228 -0.00001 0.00000 0.01134 0.01142 1.92370 A47 1.91792 0.00001 0.00000 -0.00327 -0.00316 1.91476 A48 1.91212 0.00001 0.00000 -0.01011 -0.01007 1.90205 A49 1.91798 -0.00001 0.00000 0.00220 0.00237 1.92034 A50 1.93004 0.00000 0.00000 0.00260 0.00258 1.93262 D1 -1.21267 0.00000 0.00000 -0.08807 -0.08748 -1.30016 D2 -3.00457 0.00000 0.00000 -0.08878 -0.08849 -3.09306 D3 0.55156 0.00000 0.00000 -0.12302 -0.12299 0.42857 D4 0.96228 0.00000 0.00000 -0.09312 -0.09304 0.86924 D5 -0.82962 0.00000 0.00000 -0.09383 -0.09404 -0.92366 D6 2.72651 0.00000 0.00000 -0.12807 -0.12855 2.59796 D7 2.96199 0.00000 0.00000 -0.09691 -0.09631 2.86568 D8 1.17009 0.00000 0.00000 -0.09762 -0.09731 1.07278 D9 -1.55696 0.00000 0.00000 -0.13186 -0.13182 -1.68878 D10 -0.00142 0.00000 0.00000 0.15827 0.15810 0.15667 D11 2.16584 0.00000 0.00000 0.16650 0.16603 2.33187 D12 -2.09884 0.00000 0.00000 0.17073 0.17086 -1.92798 D13 -2.16879 0.00000 0.00000 0.16774 0.16805 -2.00074 D14 -0.00153 0.00000 0.00000 0.17597 0.17598 0.17445 D15 2.01698 0.00000 0.00000 0.18020 0.18081 2.19780 D16 2.09581 0.00000 0.00000 0.17185 0.17158 2.26739 D17 -2.02012 0.00000 0.00000 0.18008 0.17952 -1.84060 D18 -0.00161 0.00000 0.00000 0.18432 0.18434 0.18274 D19 1.12769 0.00000 0.00000 -0.04582 -0.04631 1.08138 D20 3.12567 0.00000 0.00000 -0.04089 -0.04171 3.08395 D21 -1.11909 0.00000 0.00000 -0.03826 -0.03892 -1.15801 D22 -3.10995 0.00000 0.00000 -0.05405 -0.05405 3.11919 D23 -1.11197 0.00000 0.00000 -0.04912 -0.04945 -1.16142 D24 0.92645 0.00000 0.00000 -0.04649 -0.04665 0.87980 D25 -0.99579 0.00000 0.00000 -0.05572 -0.05556 -1.05135 D26 1.00218 0.00000 0.00000 -0.05079 -0.05096 0.95123 D27 3.04061 0.00000 0.00000 -0.04816 -0.04816 2.99245 D28 -0.58115 0.00000 0.00000 0.02459 0.02526 -0.55588 D29 2.80997 0.00000 0.00000 0.02730 0.02785 2.83782 D30 1.15251 0.00000 0.00000 -0.01670 -0.01706 1.13545 D31 -1.73956 0.00000 0.00000 -0.01399 -0.01447 -1.75403 D32 2.98737 0.00000 0.00000 -0.01008 -0.00987 2.97751 D33 0.09530 0.00000 0.00000 -0.00738 -0.00727 0.08803 D34 1.21417 0.00000 0.00000 -0.08887 -0.08928 1.12489 D35 -0.96076 0.00000 0.00000 -0.09284 -0.09289 -1.05365 D36 -2.96039 0.00000 0.00000 -0.09612 -0.09669 -3.05709 D37 3.00613 0.00000 0.00000 -0.08672 -0.08686 2.91927 D38 0.83120 0.00000 0.00000 -0.09069 -0.09047 0.74073 D39 -1.16843 0.00000 0.00000 -0.09397 -0.09428 -1.26271 D40 -0.54939 0.00000 0.00000 -0.12078 -0.12066 -0.67005 D41 -2.72433 0.00000 0.00000 -0.12475 -0.12426 -2.84858 D42 1.55923 0.00000 0.00000 -0.12803 -0.12807 1.43116 D43 -1.12643 0.00000 0.00000 -0.04522 -0.04470 -1.17112 D44 -3.12438 0.00000 0.00000 -0.03343 -0.03269 3.12612 D45 1.12040 0.00000 0.00000 -0.03638 -0.03560 1.08480 D46 3.11136 0.00000 0.00000 -0.05339 -0.05338 3.05798 D47 1.11341 0.00000 0.00000 -0.04160 -0.04137 1.07204 D48 -0.92500 0.00000 0.00000 -0.04454 -0.04428 -0.96928 D49 0.99723 0.00000 0.00000 -0.05458 -0.05474 0.94249 D50 -1.00072 0.00000 0.00000 -0.04279 -0.04273 -1.04345 D51 -3.03913 0.00000 0.00000 -0.04574 -0.04564 -3.08477 D52 -2.81042 0.00000 0.00000 0.02074 0.02020 -2.79022 D53 0.58078 0.00000 0.00000 0.02225 0.02160 0.60237 D54 1.73981 0.00000 0.00000 -0.01997 -0.01955 1.72026 D55 -1.15218 0.00000 0.00000 -0.01846 -0.01815 -1.17032 D56 -0.09514 0.00000 0.00000 -0.01386 -0.01394 -0.10908 D57 -2.98713 0.00000 0.00000 -0.01235 -0.01254 -2.99967 D58 -0.00082 0.00000 0.00000 0.06483 0.06482 0.06400 D59 1.91730 0.00000 0.00000 0.04217 0.04253 1.95984 D60 -1.77335 0.00000 0.00000 0.01817 0.01862 -1.75472 D61 -1.91859 0.00000 0.00000 0.05177 0.05162 -1.86697 D62 -0.00046 0.00000 0.00000 0.02910 0.02933 0.02887 D63 2.59207 0.00000 0.00000 0.00511 0.00542 2.59750 D64 1.77240 0.00000 0.00000 0.02362 0.02323 1.79563 D65 -2.59266 0.00000 0.00000 0.00096 0.00095 -2.59171 D66 -0.00013 0.00000 0.00000 -0.02303 -0.02296 -0.02309 D67 -2.16021 0.00000 0.00000 -0.04784 -0.04687 -2.20708 D68 -0.18670 0.00000 0.00000 -0.05461 -0.05450 -0.24120 D69 2.47200 0.00000 0.00000 -0.03068 -0.03056 2.44144 D70 2.16093 0.00000 0.00000 0.01448 0.01392 2.17485 D71 0.18746 0.00000 0.00000 0.01200 0.01216 0.19962 D72 -2.47161 0.00000 0.00000 0.03380 0.03416 -2.43745 D73 -0.00025 0.00000 0.00000 0.02428 0.02428 0.02402 D74 2.89277 0.00000 0.00000 0.02092 0.02103 2.91380 D75 -2.89318 0.00000 0.00000 0.02510 0.02499 -2.86819 D76 -0.00016 0.00000 0.00000 0.02175 0.02174 0.02158 D77 -0.30145 0.00000 0.00000 -0.04635 -0.04653 -0.34798 D78 -2.37600 0.00000 0.00000 -0.03883 -0.03883 -2.41483 D79 1.78326 -0.00001 0.00000 -0.04727 -0.04740 1.73586 D80 0.30115 0.00000 0.00000 0.06215 0.06219 0.36334 D81 2.37580 0.00000 0.00000 0.06846 0.06839 2.44419 D82 -1.78352 -0.00001 0.00000 0.06658 0.06662 -1.71690 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.309720 0.001800 NO RMS Displacement 0.061535 0.001200 NO Predicted change in Energy=-1.401143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092662 -0.761503 -0.651596 2 6 0 -1.152993 -1.371034 0.367702 3 6 0 -1.073178 1.359313 0.349468 4 6 0 -2.133799 0.793457 -0.572104 5 1 0 -1.816908 -1.098221 -1.660832 6 1 0 -3.101926 -1.161625 -0.483692 7 1 0 -2.054832 1.239716 -1.571683 8 1 0 -3.112317 1.109665 -0.184784 9 6 0 0.732160 -0.724058 -0.832533 10 6 0 0.703501 0.658418 -0.881448 11 1 0 -0.905572 2.433318 0.286614 12 1 0 -1.048231 -2.454248 0.326722 13 6 0 -0.767931 0.699720 1.527035 14 1 0 -0.273674 1.225423 2.339844 15 6 0 -0.824808 -0.710563 1.536378 16 1 0 -0.391532 -1.262482 2.366752 17 8 0 1.765529 1.152601 -0.122040 18 8 0 1.783318 -1.129414 -0.015808 19 1 0 0.416389 -1.415541 -1.601332 20 1 0 0.376950 1.273874 -1.709219 21 6 0 2.585299 0.040710 0.162234 22 1 0 2.930354 0.080882 1.198616 23 1 0 3.442361 0.021730 -0.534896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514422 0.000000 3 C 2.557213 2.731575 0.000000 4 C 1.557534 2.555433 1.514729 0.000000 5 H 1.099080 2.151781 3.260968 2.205492 0.000000 6 H 1.098592 2.137069 3.341422 2.183445 1.743832 7 H 2.202923 3.374988 2.160733 1.097516 2.351702 8 H 2.181486 3.209059 2.122696 1.098864 2.954922 9 C 2.830858 2.326574 2.999467 3.253367 2.706256 10 C 3.144445 3.020865 2.272223 2.857307 3.169492 11 H 3.535010 3.813251 1.088820 2.221503 4.134591 12 H 2.216602 1.089039 3.813710 3.540329 2.525875 13 C 2.938795 2.404235 1.383801 2.506146 3.807288 14 H 4.025581 3.377001 2.149123 3.482255 4.877120 15 C 2.529284 1.381930 2.398923 2.901936 3.369969 16 H 3.500750 2.141917 3.377557 3.987387 4.275525 17 O 4.339338 3.889261 2.885014 3.941611 4.501992 18 O 3.944971 2.971091 3.806147 4.398943 3.958371 19 H 2.761358 2.518340 3.704624 3.527385 2.256513 20 H 3.370505 3.694572 2.519595 2.797801 3.231437 21 C 4.815515 4.001258 3.893357 4.834850 4.898996 22 H 5.418818 4.412732 4.287622 5.411918 5.665971 23 H 5.591381 4.885873 4.791797 5.629432 5.493808 6 7 8 9 10 6 H 0.000000 7 H 2.836647 0.000000 8 H 2.290898 1.748907 0.000000 9 C 3.874709 3.488563 4.308378 0.000000 10 C 4.236985 2.902194 3.905052 1.383638 0.000000 11 H 4.282633 2.489728 2.616102 3.728763 2.665287 12 H 2.558380 4.273471 4.150128 2.739931 3.770534 13 C 3.599328 3.398494 2.931642 3.137671 2.822696 14 H 4.655036 4.297996 3.800663 3.856962 3.413662 15 C 3.077240 3.869960 3.392393 2.834797 3.171077 16 H 3.934646 4.953669 4.420418 3.433368 3.929346 17 O 5.401717 4.087078 4.878438 2.257100 1.396001 18 O 4.907704 4.771259 5.386025 1.391506 2.260903 19 H 3.700289 3.627424 4.564542 1.081162 2.214040 20 H 4.419971 2.435907 3.811279 2.210539 1.081955 21 C 5.848706 5.096558 5.807402 2.237981 2.238750 22 H 6.384543 5.819753 6.283794 3.099283 3.101465 23 H 6.650612 5.725167 6.653569 2.826655 2.833164 11 12 13 14 15 11 H 0.000000 12 H 4.889811 0.000000 13 C 2.136107 3.386271 0.000000 14 H 2.464561 4.265275 1.086882 0.000000 15 C 3.384143 2.133921 1.411461 2.167337 0.000000 16 H 4.272020 2.452199 2.167265 2.490840 1.087136 17 O 2.990320 4.596519 3.056627 3.197581 3.596051 18 O 4.473773 3.144865 3.497851 3.914788 3.063827 19 H 4.486160 2.634657 3.957729 4.794136 3.447142 20 H 2.640553 4.480523 3.480481 4.101289 3.989501 21 C 4.233938 4.410715 3.679827 3.784080 3.752535 22 H 4.591300 4.797523 3.764058 3.588617 3.852495 23 H 5.039360 5.199833 4.736854 4.849940 4.799496 16 17 18 19 20 16 H 0.000000 17 O 4.084070 0.000000 18 O 3.228664 2.284556 0.000000 19 H 4.052389 3.256353 2.112877 0.000000 20 H 4.861811 2.112344 3.259034 2.691866 0.000000 21 C 3.926797 1.410368 1.429707 3.151983 3.146401 22 H 3.768833 2.061439 2.062846 4.049569 4.049519 23 H 4.976696 2.064239 2.084949 3.515613 3.513352 21 22 23 21 C 0.000000 22 H 1.093053 0.000000 23 H 1.104946 1.808511 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 -2.063913 -0.718573 -0.777303 2 6 0 -1.157190 -1.371400 0.245020 3 6 0 -1.053467 1.357100 0.322659 4 6 0 -2.093811 0.833094 -0.645590 5 1 0 -1.764093 -1.023294 -1.789839 6 1 0 -3.080717 -1.114579 -0.650050 7 1 0 -1.984234 1.312400 -1.626813 8 1 0 -3.079613 1.145197 -0.273719 9 6 0 0.764962 -0.701823 -0.881897 10 6 0 0.749501 0.681727 -0.884061 11 1 0 -0.875018 2.430982 0.301181 12 1 0 -1.060674 -2.453533 0.169666 13 6 0 -0.785588 0.654874 1.484565 14 1 0 -0.308812 1.147842 2.327761 15 6 0 -0.854806 -0.754303 1.443973 16 1 0 -0.448713 -1.338302 2.266102 17 8 0 1.794984 1.139620 -0.080247 18 8 0 1.790317 -1.144756 -0.051990 19 1 0 0.463997 -1.363663 -1.682084 20 1 0 0.450566 1.328119 -1.698580 21 6 0 2.597256 0.010945 0.187318 22 1 0 2.914723 0.012482 1.233251 23 1 0 3.472511 0.007600 -0.487087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588179 0.9991318 0.9273953 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 649.4176820623 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014284 0.000564 0.004414 Ang= -1.71 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=164758057. 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) = -500.490281476 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000076249 0.000556832 -0.000167491 2 6 -0.000069838 -0.000319316 -0.000464464 3 6 -0.000029213 0.000402219 0.000356703 4 6 -0.000109960 -0.000786530 -0.000155163 5 1 -0.000317067 0.000056240 -0.000087381 6 1 -0.000115798 0.000342376 0.000443284 7 1 0.000290736 -0.000225724 -0.000133025 8 1 -0.000111996 -0.000147605 -0.000166086 9 6 -0.000317925 -0.001357442 -0.000151948 10 6 0.000033995 -0.000397919 0.000402224 11 1 -0.000057259 0.000007648 0.000083030 12 1 0.000195458 0.000002146 0.000009100 13 6 0.000320140 -0.000169163 -0.000192824 14 1 -0.000097099 0.000043469 0.000054174 15 6 0.000046761 0.000219205 0.000163600 16 1 -0.000034544 0.000037139 0.000019616 17 8 -0.001529850 0.004177402 0.000258141 18 8 0.001941775 0.004019853 -0.001249766 19 1 0.000026932 -0.000185158 0.000131717 20 1 -0.000096679 -0.000066186 0.000097157 21 6 0.000194287 -0.005531786 0.000486323 22 1 -0.000136656 0.000641872 0.000058749 23 1 0.000050049 -0.001319574 0.000204330 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531786 RMS 0.001072606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730330 RMS 0.000500648 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03808 0.00064 0.00225 0.00360 0.00504 Eigenvalues --- 0.01345 0.01450 0.01500 0.01615 0.02305 Eigenvalues --- 0.02444 0.02546 0.02828 0.03190 0.03556 Eigenvalues --- 0.03638 0.04079 0.04362 0.04678 0.05111 Eigenvalues --- 0.05194 0.05464 0.06377 0.07204 0.07456 Eigenvalues --- 0.07506 0.07961 0.08524 0.09035 0.09572 Eigenvalues --- 0.09973 0.10412 0.10662 0.11122 0.11807 Eigenvalues --- 0.11865 0.12645 0.14550 0.18550 0.18899 Eigenvalues --- 0.23417 0.25473 0.25659 0.25831 0.28626 Eigenvalues --- 0.29098 0.29881 0.30410 0.31505 0.31890 Eigenvalues --- 0.31924 0.32796 0.34007 0.35270 0.35273 Eigenvalues --- 0.35972 0.36065 0.38028 0.38793 0.39358 Eigenvalues --- 0.41499 0.41553 0.43838 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D72 1 0.56448 0.56345 -0.17543 0.17304 -0.15360 D69 R14 D64 D28 D53 1 0.15331 -0.12062 -0.11826 0.11701 -0.11405 RFO step: Lambda0=2.556496451D-07 Lambda=-4.90051628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03587037 RMS(Int)= 0.00081643 Iteration 2 RMS(Cart)= 0.00105587 RMS(Int)= 0.00021777 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00021777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86184 0.00021 0.00000 0.00026 0.00025 2.86209 R2 2.94331 -0.00075 0.00000 -0.00084 -0.00085 2.94246 R3 2.07696 -0.00002 0.00000 -0.00085 -0.00085 2.07611 R4 2.07604 0.00005 0.00000 0.00023 0.00023 2.07626 R5 4.39659 0.00004 0.00000 -0.02291 -0.02297 4.37362 R6 2.05798 0.00002 0.00000 -0.00012 -0.00012 2.05787 R7 2.61147 0.00030 0.00000 0.00108 0.00112 2.61259 R8 2.86242 0.00046 0.00000 0.00046 0.00047 2.86289 R9 4.29388 -0.00005 0.00000 0.02832 0.02834 4.32222 R10 2.05757 -0.00001 0.00000 0.00006 0.00006 2.05763 R11 2.61500 -0.00014 0.00000 -0.00104 -0.00101 2.61400 R12 2.07400 0.00005 0.00000 0.00093 0.00093 2.07493 R13 2.07655 0.00000 0.00000 -0.00020 -0.00020 2.07635 R14 2.61470 0.00043 0.00000 0.00018 0.00002 2.61471 R15 2.62956 -0.00069 0.00000 0.00015 0.00009 2.62965 R16 2.04310 0.00002 0.00000 0.00005 0.00005 2.04315 R17 2.63806 0.00094 0.00000 -0.00289 -0.00288 2.63518 R18 2.04460 -0.00008 0.00000 -0.00064 -0.00064 2.04395 R19 2.05391 0.00002 0.00000 0.00027 0.00027 2.05418 R20 2.66727 -0.00011 0.00000 -0.00019 -0.00011 2.66716 R21 2.05439 -0.00002 0.00000 -0.00004 -0.00004 2.05435 R22 2.66521 0.00373 0.00000 0.01979 0.01992 2.68513 R23 2.70175 -0.00341 0.00000 -0.01820 -0.01817 2.68358 R24 2.06557 0.00003 0.00000 0.00086 0.00086 2.06643 R25 2.08804 -0.00007 0.00000 -0.00073 -0.00073 2.08731 A1 1.96477 0.00002 0.00000 0.00485 0.00365 1.96842 A2 1.91671 0.00010 0.00000 0.00350 0.00386 1.92058 A3 1.89713 0.00008 0.00000 -0.00738 -0.00700 1.89013 A4 1.93837 -0.00009 0.00000 -0.00156 -0.00124 1.93712 A5 1.90874 -0.00018 0.00000 -0.00352 -0.00314 1.90560 A6 1.83305 0.00008 0.00000 0.00379 0.00361 1.83666 A7 1.61442 0.00019 0.00000 0.01781 0.01761 1.63203 A8 2.02049 0.00016 0.00000 0.00211 0.00238 2.02287 A9 2.12256 -0.00016 0.00000 -0.00915 -0.00960 2.11296 A10 1.75101 -0.00004 0.00000 -0.00852 -0.00846 1.74255 A11 1.68197 -0.00011 0.00000 0.00772 0.00791 1.68988 A12 2.07642 -0.00001 0.00000 0.00037 0.00039 2.07681 A13 1.67366 0.00003 0.00000 -0.01653 -0.01664 1.65702 A14 2.02768 0.00011 0.00000 -0.00242 -0.00217 2.02550 A15 2.08763 -0.00010 0.00000 0.01067 0.01021 2.09784 A16 1.72403 0.00003 0.00000 0.00639 0.00640 1.73043 A17 1.71275 -0.00008 0.00000 -0.00732 -0.00713 1.70563 A18 2.07754 0.00000 0.00000 -0.00038 -0.00035 2.07719 A19 1.96656 0.00022 0.00000 0.00390 0.00271 1.96926 A20 1.93644 -0.00020 0.00000 -0.00080 -0.00046 1.93599 A21 1.90582 -0.00018 0.00000 -0.00154 -0.00119 1.90463 A22 1.93033 0.00006 0.00000 -0.00472 -0.00430 1.92603 A23 1.87714 -0.00002 0.00000 0.00443 0.00476 1.88190 A24 1.84220 0.00011 0.00000 -0.00143 -0.00160 1.84060 A25 1.85386 -0.00014 0.00000 0.00844 0.00817 1.86203 A26 1.80112 0.00027 0.00000 -0.00796 -0.00782 1.79330 A27 1.52311 -0.00002 0.00000 0.01132 0.01139 1.53449 A28 1.90441 -0.00035 0.00000 -0.00332 -0.00336 1.90105 A29 2.22415 0.00026 0.00000 0.00122 0.00103 2.22518 A30 2.03944 0.00007 0.00000 -0.00473 -0.00459 2.03486 A31 1.88099 0.00007 0.00000 -0.00624 -0.00661 1.87439 A32 1.76294 -0.00009 0.00000 0.01226 0.01263 1.77557 A33 1.57379 -0.00003 0.00000 -0.01590 -0.01580 1.55800 A34 1.89517 0.00024 0.00000 0.00624 0.00617 1.90134 A35 2.21637 -0.00023 0.00000 0.00087 0.00073 2.21710 A36 2.03134 0.00000 0.00000 -0.00047 -0.00040 2.03093 A37 2.10151 0.00000 0.00000 -0.00293 -0.00282 2.09869 A38 2.06349 -0.00004 0.00000 0.00359 0.00336 2.06685 A39 2.09053 0.00006 0.00000 -0.00018 -0.00006 2.09047 A40 2.07317 0.00010 0.00000 -0.00185 -0.00208 2.07109 A41 2.09204 0.00000 0.00000 0.00262 0.00273 2.09477 A42 2.09008 -0.00008 0.00000 -0.00022 -0.00010 2.08998 A43 1.84705 -0.00137 0.00000 -0.00076 -0.00126 1.84579 A44 1.83218 0.00154 0.00000 0.01540 0.01485 1.84703 A45 1.86929 0.00000 0.00000 0.00307 0.00275 1.87204 A46 1.92370 -0.00064 0.00000 -0.01139 -0.01130 1.91240 A47 1.91476 0.00122 0.00000 0.00400 0.00406 1.91882 A48 1.90205 0.00062 0.00000 0.01018 0.01023 1.91228 A49 1.92034 -0.00123 0.00000 -0.00354 -0.00342 1.91693 A50 1.93262 0.00000 0.00000 -0.00216 -0.00217 1.93045 D1 -1.30016 0.00009 0.00000 0.05113 0.05128 -1.24888 D2 -3.09306 0.00002 0.00000 0.05137 0.05144 -3.04161 D3 0.42857 0.00006 0.00000 0.07019 0.07016 0.49873 D4 0.86924 0.00006 0.00000 0.05521 0.05522 0.92447 D5 -0.92366 -0.00001 0.00000 0.05546 0.05539 -0.86827 D6 2.59796 0.00003 0.00000 0.07427 0.07410 2.67207 D7 2.86568 0.00026 0.00000 0.05754 0.05772 2.92340 D8 1.07278 0.00018 0.00000 0.05778 0.05789 1.13067 D9 -1.68878 0.00022 0.00000 0.07660 0.07660 -1.61218 D10 0.15667 -0.00016 0.00000 -0.08976 -0.08982 0.06685 D11 2.33187 -0.00007 0.00000 -0.09367 -0.09382 2.23805 D12 -1.92798 -0.00015 0.00000 -0.09677 -0.09673 -2.02471 D13 -2.00074 -0.00023 0.00000 -0.09676 -0.09666 -2.09740 D14 0.17445 -0.00014 0.00000 -0.10066 -0.10066 0.07380 D15 2.19780 -0.00022 0.00000 -0.10377 -0.10357 2.09422 D16 2.26739 -0.00017 0.00000 -0.09837 -0.09847 2.16892 D17 -1.84060 -0.00008 0.00000 -0.10228 -0.10247 -1.94307 D18 0.18274 -0.00017 0.00000 -0.10538 -0.10538 0.07736 D19 1.08138 0.00001 0.00000 0.02357 0.02338 1.10476 D20 3.08395 -0.00032 0.00000 0.01978 0.01946 3.10341 D21 -1.15801 -0.00024 0.00000 0.01710 0.01689 -1.14112 D22 3.11919 0.00022 0.00000 0.02856 0.02854 -3.13545 D23 -1.16142 -0.00011 0.00000 0.02477 0.02462 -1.13681 D24 0.87980 -0.00003 0.00000 0.02209 0.02205 0.90185 D25 -1.05135 0.00016 0.00000 0.02907 0.02909 -1.02226 D26 0.95123 -0.00017 0.00000 0.02528 0.02516 0.97639 D27 2.99245 -0.00009 0.00000 0.02259 0.02260 3.01505 D28 -0.55588 0.00000 0.00000 -0.01485 -0.01462 -0.57050 D29 2.83782 -0.00007 0.00000 -0.01723 -0.01704 2.82078 D30 1.13545 0.00013 0.00000 0.00950 0.00937 1.14482 D31 -1.75403 0.00006 0.00000 0.00712 0.00696 -1.74707 D32 2.97751 0.00000 0.00000 0.00427 0.00433 2.98184 D33 0.08803 -0.00006 0.00000 0.00189 0.00192 0.08994 D34 1.12489 0.00001 0.00000 0.05208 0.05196 1.17685 D35 -1.05365 0.00005 0.00000 0.05385 0.05386 -0.99979 D36 -3.05709 -0.00010 0.00000 0.05552 0.05536 -3.00173 D37 2.91927 0.00007 0.00000 0.05009 0.05004 2.96931 D38 0.74073 0.00012 0.00000 0.05186 0.05194 0.79266 D39 -1.26271 -0.00003 0.00000 0.05353 0.05344 -1.20927 D40 -0.67005 0.00011 0.00000 0.06819 0.06820 -0.60184 D41 -2.84858 0.00016 0.00000 0.06996 0.07009 -2.77849 D42 1.43116 0.00000 0.00000 0.07163 0.07160 1.50276 D43 -1.17112 0.00031 0.00000 0.02286 0.02307 -1.14805 D44 3.12612 0.00006 0.00000 0.01281 0.01310 3.13922 D45 1.08480 0.00007 0.00000 0.01553 0.01582 1.10062 D46 3.05798 0.00019 0.00000 0.02788 0.02788 3.08586 D47 1.07204 -0.00007 0.00000 0.01782 0.01791 1.08994 D48 -0.96928 -0.00006 0.00000 0.02054 0.02063 -0.94865 D49 0.94249 0.00020 0.00000 0.02856 0.02851 0.97100 D50 -1.04345 -0.00006 0.00000 0.01851 0.01854 -1.02491 D51 -3.08477 -0.00005 0.00000 0.02123 0.02126 -3.06351 D52 -2.79022 -0.00002 0.00000 -0.00933 -0.00949 -2.79971 D53 0.60237 -0.00011 0.00000 -0.01145 -0.01165 0.59073 D54 1.72026 0.00002 0.00000 0.01183 0.01195 1.73221 D55 -1.17032 -0.00007 0.00000 0.00971 0.00979 -1.16054 D56 -0.10908 0.00004 0.00000 0.00888 0.00885 -0.10023 D57 -2.99967 -0.00005 0.00000 0.00676 0.00669 -2.99298 D58 0.06400 -0.00009 0.00000 -0.03397 -0.03397 0.03003 D59 1.95984 -0.00005 0.00000 -0.01997 -0.01976 1.94007 D60 -1.75472 0.00002 0.00000 -0.00751 -0.00737 -1.76210 D61 -1.86697 -0.00018 0.00000 -0.02743 -0.02742 -1.89439 D62 0.02887 -0.00013 0.00000 -0.01342 -0.01321 0.01566 D63 2.59750 -0.00007 0.00000 -0.00096 -0.00082 2.59668 D64 1.79563 -0.00012 0.00000 -0.01150 -0.01158 1.78405 D65 -2.59171 -0.00008 0.00000 0.00251 0.00262 -2.58909 D66 -0.02309 -0.00001 0.00000 0.01497 0.01501 -0.00807 D67 -2.20708 -0.00003 0.00000 0.03240 0.03277 -2.17431 D68 -0.24120 -0.00019 0.00000 0.03685 0.03699 -0.20421 D69 2.44144 -0.00016 0.00000 0.02478 0.02495 2.46639 D70 2.17485 -0.00025 0.00000 -0.01962 -0.01969 2.15516 D71 0.19962 -0.00037 0.00000 -0.02039 -0.02031 0.17931 D72 -2.43745 -0.00033 0.00000 -0.03155 -0.03133 -2.46878 D73 0.02402 -0.00003 0.00000 -0.01417 -0.01415 0.00987 D74 2.91380 0.00004 0.00000 -0.01137 -0.01133 2.90247 D75 -2.86819 -0.00012 0.00000 -0.01586 -0.01589 -2.88408 D76 0.02158 -0.00004 0.00000 -0.01306 -0.01306 0.00852 D77 -0.34798 0.00033 0.00000 0.04404 0.04393 -0.30405 D78 -2.41483 -0.00007 0.00000 0.03629 0.03630 -2.37853 D79 1.73586 -0.00046 0.00000 0.04381 0.04371 1.77956 D80 0.36334 0.00003 0.00000 -0.04955 -0.04960 0.31374 D81 2.44419 -0.00039 0.00000 -0.05582 -0.05590 2.38829 D82 -1.71690 -0.00076 0.00000 -0.05420 -0.05419 -1.77109 Item Value Threshold Converged? Maximum Force 0.003730 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.185285 0.001800 NO RMS Displacement 0.035819 0.001200 NO Predicted change in Energy=-2.913986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108081 -0.771015 -0.625675 2 6 0 -1.127440 -1.369914 0.361007 3 6 0 -1.089570 1.362788 0.353993 4 6 0 -2.123274 0.785615 -0.591248 5 1 0 -1.895991 -1.140178 -1.638456 6 1 0 -3.112075 -1.147243 -0.385643 7 1 0 -1.993483 1.201417 -1.599159 8 1 0 -3.112475 1.128725 -0.258041 9 6 0 0.724049 -0.705676 -0.858550 10 6 0 0.710135 0.677733 -0.880159 11 1 0 -0.938341 2.439610 0.297560 12 1 0 -1.004180 -2.450808 0.312615 13 6 0 -0.773236 0.701416 1.527002 14 1 0 -0.293671 1.234541 2.343957 15 6 0 -0.799236 -0.709741 1.530544 16 1 0 -0.346370 -1.255502 2.354484 17 8 0 1.775408 1.153048 -0.116069 18 8 0 1.784088 -1.133959 -0.065260 19 1 0 0.401698 -1.379333 -1.640374 20 1 0 0.378905 1.313248 -1.690280 21 6 0 2.579817 0.017926 0.172724 22 1 0 2.884179 0.042200 1.222740 23 1 0 3.464641 0.005242 -0.488314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514555 0.000000 3 C 2.559342 2.732973 0.000000 4 C 1.557085 2.558277 1.514976 0.000000 5 H 1.098631 2.154368 3.299244 2.203856 0.000000 6 H 1.098711 2.132099 3.307241 2.180812 1.745981 7 H 2.202565 3.347241 2.158218 1.098008 2.343953 8 H 2.180132 3.250659 2.126385 1.098758 2.921182 9 C 2.842439 2.314421 3.006329 3.225314 2.767970 10 C 3.178990 3.018283 2.287219 2.850143 3.266759 11 H 3.539600 3.814742 1.088853 2.220303 4.180925 12 H 2.218262 1.088975 3.814776 3.541719 2.513913 13 C 2.929826 2.403208 1.383267 2.513299 3.830427 14 H 4.016597 3.377935 2.147058 3.487751 4.905745 15 C 2.523115 1.382521 2.400821 2.913960 3.380933 16 H 3.495668 2.144087 3.377832 4.000110 4.284646 17 O 4.363852 3.875495 2.910850 3.944683 4.588651 18 O 3.949022 2.952012 3.829809 4.385078 4.002246 19 H 2.774644 2.518705 3.704133 3.487570 2.310102 20 H 3.415060 3.698136 2.517524 2.783373 3.346212 21 C 4.820400 3.962992 3.912278 4.826186 4.965324 22 H 5.385222 4.339325 4.276606 5.377528 5.695129 23 H 5.628203 4.868224 4.826309 5.643082 5.600999 6 7 8 9 10 6 H 0.000000 7 H 2.870552 0.000000 8 H 2.279542 1.748148 0.000000 9 C 3.890305 3.401542 4.294712 0.000000 10 C 4.264314 2.846183 3.899073 1.383647 0.000000 11 H 4.249400 2.498798 2.598840 3.740716 2.684904 12 H 2.574892 4.239381 4.193282 2.721009 3.761563 13 C 3.542022 3.392917 2.973384 3.148432 2.827609 14 H 4.589881 4.294022 3.837609 3.880238 3.422366 15 C 3.035195 3.856655 3.453993 2.833405 3.164613 16 H 3.894758 4.937684 4.490119 3.430989 3.913632 17 O 5.408465 4.050486 4.890005 2.260860 1.394476 18 O 4.906652 4.698604 5.397522 1.391553 2.258244 19 H 3.738290 3.521201 4.533278 1.081191 2.214628 20 H 4.465762 2.376770 3.778239 2.210645 1.081614 21 C 5.836697 5.045324 5.815636 2.242989 2.244909 22 H 6.321134 5.753129 6.271612 3.091480 3.090720 23 H 6.677721 5.697011 6.676353 2.855402 2.862357 11 12 13 14 15 11 H 0.000000 12 H 4.890884 0.000000 13 C 2.135440 3.385939 0.000000 14 H 2.460799 4.267665 1.087024 0.000000 15 C 3.384968 2.134635 1.411401 2.167364 0.000000 16 H 4.270271 2.455747 2.167134 2.490623 1.087115 17 O 3.031627 4.571396 3.065817 3.215503 3.579121 18 O 4.507068 3.106658 3.527578 3.966258 3.065961 19 H 4.487272 2.634145 3.967650 4.815679 3.456199 20 H 2.637298 4.482480 3.471695 4.090675 3.981734 21 C 4.272888 4.354223 3.680243 3.801492 3.713647 22 H 4.605995 4.707734 3.728783 3.574568 3.771963 23 H 5.092151 5.161786 4.744023 4.863934 4.771545 16 17 18 19 20 16 H 0.000000 17 O 4.050517 0.000000 18 O 3.226265 2.287588 0.000000 19 H 4.066180 3.259377 2.110023 0.000000 20 H 4.846093 2.110456 3.256386 2.693139 0.000000 21 C 3.865782 1.420908 1.420092 3.159725 3.161116 22 H 3.660782 2.062951 2.062158 4.047331 4.046931 23 H 4.918819 2.075942 2.073888 3.553296 3.560529 21 22 23 21 C 0.000000 22 H 1.093508 0.000000 23 H 1.104557 1.807210 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 -2.078805 -0.747631 -0.738445 2 6 0 -1.129251 -1.370183 0.263879 3 6 0 -1.077033 1.361924 0.308674 4 6 0 -2.086884 0.808163 -0.675552 5 1 0 -1.840401 -1.099279 -1.751606 6 1 0 -3.091055 -1.122486 -0.533503 7 1 0 -1.926811 1.241712 -1.671560 8 1 0 -3.083222 1.150711 -0.363716 9 6 0 0.759029 -0.694160 -0.891082 10 6 0 0.752897 0.689469 -0.887375 11 1 0 -0.918704 2.438723 0.276484 12 1 0 -1.010293 -2.450687 0.198874 13 6 0 -0.797050 0.677266 1.477554 14 1 0 -0.337755 1.192509 2.317312 15 6 0 -0.830455 -0.733546 1.454163 16 1 0 -0.403637 -1.296964 2.280121 17 8 0 1.798841 1.144548 -0.085210 18 8 0 1.794240 -1.143019 -0.076661 19 1 0 0.455173 -1.351453 -1.693958 20 1 0 0.447745 1.341676 -1.694466 21 6 0 2.588966 -0.000268 0.204748 22 1 0 2.863975 0.002926 1.263105 23 1 0 3.491848 -0.005818 -0.431507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546488 0.9990432 0.9273285 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 649.1839152039 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006050 -0.000602 -0.001919 Ang= 0.73 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=164758057. 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) = -500.490553386 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000034890 -0.000143781 -0.000024220 2 6 0.000115837 0.000111475 -0.000016613 3 6 -0.000082085 -0.000061542 0.000056701 4 6 -0.000002098 0.000102485 0.000069106 5 1 -0.000093228 -0.000077361 -0.000002701 6 1 0.000029499 -0.000002606 0.000072666 7 1 0.000108905 -0.000012648 0.000016172 8 1 -0.000009237 0.000090281 -0.000121445 9 6 -0.000097675 0.000225310 0.000065913 10 6 0.000076534 0.000042740 -0.000011445 11 1 -0.000036456 0.000005336 0.000003682 12 1 0.000016681 0.000004501 -0.000010292 13 6 0.000033231 -0.000002657 -0.000045266 14 1 -0.000003380 0.000000626 0.000002473 15 6 -0.000073702 -0.000036522 0.000026349 16 1 0.000012201 0.000002129 -0.000009362 17 8 0.000214468 -0.000478654 -0.000090229 18 8 -0.000111466 -0.000474199 0.000068524 19 1 0.000007361 0.000037813 -0.000039349 20 1 -0.000019236 0.000022826 0.000017379 21 6 -0.000109703 0.000553778 -0.000042858 22 1 -0.000027565 -0.000062774 0.000001356 23 1 0.000016225 0.000153442 0.000013459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553778 RMS 0.000126120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431517 RMS 0.000059049 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03807 0.00051 0.00222 0.00376 0.00497 Eigenvalues --- 0.01345 0.01449 0.01500 0.01615 0.02306 Eigenvalues --- 0.02448 0.02546 0.02823 0.03190 0.03563 Eigenvalues --- 0.03650 0.04080 0.04362 0.04680 0.05113 Eigenvalues --- 0.05197 0.05463 0.06356 0.07207 0.07454 Eigenvalues --- 0.07507 0.07961 0.08525 0.09044 0.09576 Eigenvalues --- 0.09999 0.10417 0.10663 0.11140 0.11810 Eigenvalues --- 0.11869 0.12671 0.14567 0.18616 0.18908 Eigenvalues --- 0.23566 0.25498 0.25766 0.25882 0.28651 Eigenvalues --- 0.29271 0.29885 0.30414 0.31509 0.31904 Eigenvalues --- 0.31945 0.32796 0.34008 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38076 0.38793 0.39388 Eigenvalues --- 0.41529 0.41590 0.43843 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 -0.56417 -0.56373 0.17488 -0.17365 0.15423 D69 R14 D28 D64 D53 1 -0.15350 0.12069 -0.11616 0.11609 0.11517 RFO step: Lambda0=7.823559162D-11 Lambda=-8.23756057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03034633 RMS(Int)= 0.00054085 Iteration 2 RMS(Cart)= 0.00066756 RMS(Int)= 0.00015043 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 -0.00004 0.00000 0.00020 0.00017 2.86227 R2 2.94246 0.00014 0.00000 0.00199 0.00193 2.94439 R3 2.07611 0.00001 0.00000 -0.00062 -0.00062 2.07549 R4 2.07626 -0.00001 0.00000 -0.00002 -0.00002 2.07624 R5 4.37362 -0.00004 0.00000 -0.03283 -0.03284 4.34079 R6 2.05787 0.00000 0.00000 -0.00007 -0.00007 2.05779 R7 2.61259 -0.00003 0.00000 0.00047 0.00053 2.61312 R8 2.86289 -0.00007 0.00000 -0.00099 -0.00102 2.86187 R9 4.32222 0.00001 0.00000 0.03340 0.03337 4.35559 R10 2.05763 0.00000 0.00000 0.00018 0.00018 2.05782 R11 2.61400 -0.00001 0.00000 -0.00142 -0.00137 2.61263 R12 2.07493 -0.00001 0.00000 0.00066 0.00066 2.07560 R13 2.07635 0.00000 0.00000 -0.00005 -0.00005 2.07631 R14 2.61471 -0.00007 0.00000 -0.00073 -0.00087 2.61384 R15 2.62965 0.00010 0.00000 0.00375 0.00371 2.63337 R16 2.04315 0.00000 0.00000 0.00059 0.00059 2.04375 R17 2.63518 -0.00013 0.00000 -0.00439 -0.00442 2.63076 R18 2.04395 0.00001 0.00000 -0.00053 -0.00053 2.04342 R19 2.05418 0.00000 0.00000 0.00013 0.00013 2.05431 R20 2.66716 0.00000 0.00000 -0.00008 0.00004 2.66720 R21 2.05435 0.00000 0.00000 -0.00012 -0.00012 2.05423 R22 2.68513 -0.00043 0.00000 -0.00446 -0.00438 2.68074 R23 2.68358 0.00031 0.00000 0.00394 0.00401 2.68760 R24 2.06643 -0.00001 0.00000 0.00010 0.00010 2.06653 R25 2.08731 0.00000 0.00000 -0.00001 -0.00001 2.08730 A1 1.96842 -0.00002 0.00000 0.00132 0.00048 1.96890 A2 1.92058 -0.00002 0.00000 0.00181 0.00209 1.92267 A3 1.89013 -0.00001 0.00000 -0.00476 -0.00452 1.88561 A4 1.93712 0.00004 0.00000 -0.00034 -0.00013 1.93700 A5 1.90560 0.00002 0.00000 0.00025 0.00053 1.90613 A6 1.83666 -0.00002 0.00000 0.00160 0.00147 1.83813 A7 1.63203 -0.00002 0.00000 0.01340 0.01332 1.64535 A8 2.02287 -0.00003 0.00000 0.00018 0.00033 2.02320 A9 2.11296 0.00003 0.00000 -0.00717 -0.00754 2.10542 A10 1.74255 0.00000 0.00000 -0.00699 -0.00693 1.73561 A11 1.68988 0.00002 0.00000 0.01093 0.01102 1.70090 A12 2.07681 0.00000 0.00000 -0.00011 -0.00008 2.07673 A13 1.65702 -0.00003 0.00000 -0.01572 -0.01579 1.64122 A14 2.02550 -0.00002 0.00000 -0.00235 -0.00221 2.02330 A15 2.09784 0.00003 0.00000 0.01042 0.01007 2.10791 A16 1.73043 0.00000 0.00000 0.00688 0.00693 1.73736 A17 1.70563 0.00001 0.00000 -0.00898 -0.00887 1.69675 A18 2.07719 0.00000 0.00000 -0.00031 -0.00028 2.07691 A19 1.96926 -0.00003 0.00000 0.00046 -0.00039 1.96887 A20 1.93599 0.00003 0.00000 0.00057 0.00079 1.93678 A21 1.90463 0.00004 0.00000 0.00165 0.00192 1.90655 A22 1.92603 -0.00002 0.00000 -0.00438 -0.00411 1.92192 A23 1.88190 0.00000 0.00000 0.00463 0.00488 1.88678 A24 1.84060 -0.00002 0.00000 -0.00293 -0.00306 1.83754 A25 1.86203 0.00002 0.00000 0.00838 0.00807 1.87010 A26 1.79330 -0.00004 0.00000 -0.01040 -0.01020 1.78310 A27 1.53449 0.00002 0.00000 0.01473 0.01490 1.54939 A28 1.90105 0.00005 0.00000 0.00126 0.00126 1.90231 A29 2.22518 -0.00003 0.00000 -0.00643 -0.00656 2.21862 A30 2.03486 -0.00002 0.00000 -0.00278 -0.00276 2.03210 A31 1.87439 -0.00001 0.00000 -0.00748 -0.00781 1.86658 A32 1.77557 0.00002 0.00000 0.01088 0.01107 1.78663 A33 1.55800 -0.00001 0.00000 -0.01505 -0.01489 1.54311 A34 1.90134 -0.00003 0.00000 -0.00035 -0.00034 1.90100 A35 2.21710 0.00003 0.00000 0.00554 0.00541 2.22251 A36 2.03093 0.00001 0.00000 0.00245 0.00248 2.03341 A37 2.09869 0.00000 0.00000 -0.00243 -0.00235 2.09634 A38 2.06685 0.00001 0.00000 0.00264 0.00247 2.06931 A39 2.09047 -0.00001 0.00000 -0.00036 -0.00027 2.09021 A40 2.07109 -0.00002 0.00000 -0.00261 -0.00278 2.06831 A41 2.09477 0.00001 0.00000 0.00210 0.00218 2.09694 A42 2.08998 0.00001 0.00000 0.00034 0.00043 2.09040 A43 1.84579 0.00015 0.00000 0.00306 0.00296 1.84875 A44 1.84703 -0.00019 0.00000 -0.00144 -0.00159 1.84545 A45 1.87204 0.00003 0.00000 0.00083 0.00082 1.87286 A46 1.91240 0.00005 0.00000 0.00161 0.00159 1.91399 A47 1.91882 -0.00014 0.00000 -0.00230 -0.00228 1.91655 A48 1.91228 -0.00008 0.00000 -0.00210 -0.00212 1.91016 A49 1.91693 0.00014 0.00000 0.00250 0.00252 1.91944 A50 1.93045 0.00000 0.00000 -0.00050 -0.00050 1.92996 D1 -1.24888 0.00001 0.00000 0.03944 0.03958 -1.20930 D2 -3.04161 0.00002 0.00000 0.04042 0.04049 -3.00112 D3 0.49873 0.00003 0.00000 0.05946 0.05946 0.55819 D4 0.92447 0.00003 0.00000 0.04133 0.04136 0.96583 D5 -0.86827 0.00004 0.00000 0.04231 0.04227 -0.82600 D6 2.67207 0.00005 0.00000 0.06135 0.06124 2.73331 D7 2.92340 0.00000 0.00000 0.04156 0.04171 2.96512 D8 1.13067 0.00001 0.00000 0.04254 0.04262 1.17329 D9 -1.61218 0.00002 0.00000 0.06158 0.06160 -1.55058 D10 0.06685 -0.00003 0.00000 -0.07695 -0.07693 -0.01008 D11 2.23805 -0.00006 0.00000 -0.08195 -0.08204 2.15602 D12 -2.02471 -0.00004 0.00000 -0.08420 -0.08416 -2.10886 D13 -2.09740 -0.00002 0.00000 -0.08005 -0.07994 -2.17734 D14 0.07380 -0.00005 0.00000 -0.08505 -0.08505 -0.01125 D15 2.09422 -0.00003 0.00000 -0.08731 -0.08717 2.00706 D16 2.16892 -0.00004 0.00000 -0.08194 -0.08197 2.08695 D17 -1.94307 -0.00006 0.00000 -0.08694 -0.08708 -2.03014 D18 0.07736 -0.00005 0.00000 -0.08920 -0.08920 -0.01184 D19 1.10476 0.00004 0.00000 0.02703 0.02697 1.13174 D20 3.10341 0.00008 0.00000 0.02716 0.02701 3.13042 D21 -1.14112 0.00006 0.00000 0.02700 0.02684 -1.11428 D22 -3.13545 0.00000 0.00000 0.02914 0.02919 -3.10627 D23 -1.13681 0.00004 0.00000 0.02928 0.02923 -1.10758 D24 0.90185 0.00002 0.00000 0.02912 0.02905 0.93091 D25 -1.02226 0.00001 0.00000 0.03033 0.03040 -0.99185 D26 0.97639 0.00004 0.00000 0.03046 0.03044 1.00683 D27 3.01505 0.00003 0.00000 0.03030 0.03027 3.04532 D28 -0.57050 -0.00001 0.00000 -0.01257 -0.01243 -0.58293 D29 2.82078 0.00000 0.00000 -0.01182 -0.01170 2.80909 D30 1.14482 -0.00001 0.00000 0.00866 0.00857 1.15340 D31 -1.74707 0.00000 0.00000 0.00942 0.00930 -1.73777 D32 2.98184 0.00001 0.00000 0.00704 0.00710 2.98894 D33 0.08994 0.00002 0.00000 0.00780 0.00783 0.09777 D34 1.17685 0.00003 0.00000 0.04168 0.04151 1.21836 D35 -0.99979 0.00003 0.00000 0.04396 0.04391 -0.95588 D36 -3.00173 0.00006 0.00000 0.04717 0.04700 -2.95473 D37 2.96931 0.00001 0.00000 0.04081 0.04074 3.01005 D38 0.79266 0.00002 0.00000 0.04309 0.04315 0.83581 D39 -1.20927 0.00004 0.00000 0.04630 0.04623 -1.16304 D40 -0.60184 0.00003 0.00000 0.05968 0.05969 -0.54215 D41 -2.77849 0.00003 0.00000 0.06196 0.06210 -2.71639 D42 1.50276 0.00006 0.00000 0.06517 0.06519 1.56794 D43 -1.14805 -0.00003 0.00000 0.02451 0.02456 -1.12349 D44 3.13922 0.00000 0.00000 0.02290 0.02304 -3.12093 D45 1.10062 -0.00001 0.00000 0.02280 0.02296 1.12358 D46 3.08586 -0.00001 0.00000 0.02923 0.02919 3.11505 D47 1.08994 0.00003 0.00000 0.02762 0.02767 1.11762 D48 -0.94865 0.00002 0.00000 0.02753 0.02759 -0.92106 D49 0.97100 0.00000 0.00000 0.03022 0.03014 1.00115 D50 -1.02491 0.00003 0.00000 0.02861 0.02862 -0.99629 D51 -3.06351 0.00002 0.00000 0.02851 0.02854 -3.03497 D52 -2.79971 -0.00001 0.00000 -0.01289 -0.01304 -2.81275 D53 0.59073 0.00000 0.00000 -0.01216 -0.01233 0.57840 D54 1.73221 0.00001 0.00000 0.00869 0.00880 1.74101 D55 -1.16054 0.00002 0.00000 0.00941 0.00951 -1.15103 D56 -0.10023 0.00000 0.00000 0.00615 0.00613 -0.09410 D57 -2.99298 0.00001 0.00000 0.00687 0.00683 -2.98614 D58 0.03003 -0.00001 0.00000 -0.03545 -0.03545 -0.00542 D59 1.94007 -0.00001 0.00000 -0.02664 -0.02659 1.91348 D60 -1.76210 0.00000 0.00000 -0.01161 -0.01147 -1.77357 D61 -1.89439 0.00001 0.00000 -0.02807 -0.02814 -1.92252 D62 0.01566 0.00001 0.00000 -0.01927 -0.01928 -0.00362 D63 2.59668 0.00002 0.00000 -0.00424 -0.00416 2.59251 D64 1.78405 0.00002 0.00000 -0.01162 -0.01177 1.77229 D65 -2.58909 0.00002 0.00000 -0.00282 -0.00291 -2.59200 D66 -0.00807 0.00003 0.00000 0.01221 0.01221 0.00414 D67 -2.17431 0.00002 0.00000 0.01562 0.01584 -2.15847 D68 -0.20421 0.00004 0.00000 0.02069 0.02065 -0.18357 D69 2.46639 0.00002 0.00000 0.00481 0.00475 2.47114 D70 2.15516 0.00001 0.00000 0.00711 0.00687 2.16203 D71 0.17931 0.00002 0.00000 0.01060 0.01063 0.18994 D72 -2.46878 0.00000 0.00000 -0.00388 -0.00383 -2.47261 D73 0.00987 0.00000 0.00000 -0.01035 -0.01037 -0.00050 D74 2.90247 -0.00001 0.00000 -0.01085 -0.01083 2.89163 D75 -2.88408 0.00001 0.00000 -0.00932 -0.00936 -2.89343 D76 0.00852 0.00000 0.00000 -0.00982 -0.00983 -0.00130 D77 -0.30405 -0.00001 0.00000 0.00195 0.00192 -0.30213 D78 -2.37853 0.00004 0.00000 0.00311 0.00310 -2.37542 D79 1.77956 0.00010 0.00000 0.00416 0.00416 1.78372 D80 0.31374 -0.00003 0.00000 -0.01431 -0.01426 0.29948 D81 2.38829 0.00000 0.00000 -0.01306 -0.01305 2.37525 D82 -1.77109 0.00004 0.00000 -0.01343 -0.01342 -1.78451 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.139524 0.001800 NO RMS Displacement 0.030340 0.001200 NO Predicted change in Energy=-4.663160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115809 -0.780060 -0.605487 2 6 0 -1.103973 -1.364968 0.357959 3 6 0 -1.111715 1.367399 0.359309 4 6 0 -2.114596 0.778038 -0.610437 5 1 0 -1.949455 -1.176672 -1.616077 6 1 0 -3.111785 -1.139920 -0.312785 7 1 0 -1.936233 1.167753 -1.621723 8 1 0 -3.113272 1.141718 -0.331874 9 6 0 0.714263 -0.689815 -0.872732 10 6 0 0.717860 0.693364 -0.869840 11 1 0 -0.976578 2.446672 0.307157 12 1 0 -0.964808 -2.443688 0.305252 13 6 0 -0.787357 0.707106 1.529877 14 1 0 -0.322355 1.247968 2.350251 15 6 0 -0.782936 -0.704308 1.529540 16 1 0 -0.313554 -1.242799 2.348924 17 8 0 1.781511 1.140352 -0.090804 18 8 0 1.778949 -1.147755 -0.099022 19 1 0 0.385415 -1.339926 -1.672021 20 1 0 0.390145 1.351760 -1.662556 21 6 0 2.578217 -0.003307 0.173204 22 1 0 2.876182 -0.009289 1.225369 23 1 0 3.467379 0.000516 -0.482087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514647 0.000000 3 C 2.559416 2.732378 0.000000 4 C 1.558106 2.559614 1.514438 0.000000 5 H 1.098302 2.155716 3.328100 2.204421 0.000000 6 H 1.098701 2.128815 3.276986 2.182097 1.746692 7 H 2.204304 3.320613 2.155035 1.098358 2.344469 8 H 2.182436 3.285822 2.129530 1.098733 2.894577 9 C 2.844094 2.297045 3.014009 3.197786 2.808022 10 C 3.204768 3.010531 2.304881 2.845569 3.341926 11 H 3.541548 3.814107 1.088951 2.218423 4.215915 12 H 2.218537 1.088936 3.814300 3.541188 2.503270 13 C 2.921682 2.401485 1.382542 2.519432 3.846572 14 H 4.008211 3.377513 2.145041 3.492654 4.925250 15 C 2.518060 1.382801 2.401979 2.924066 3.388037 16 H 3.491531 2.145607 3.377685 4.010654 4.289729 17 O 4.375155 3.847601 2.936820 3.947270 4.649211 18 O 3.944724 2.926987 3.859016 4.373776 4.025331 19 H 2.776161 2.517881 3.700988 3.444240 2.341239 20 H 3.455699 3.700740 2.518684 2.776660 3.445120 21 C 4.821160 3.930239 3.940694 4.821523 5.007806 22 H 5.372718 4.293239 4.306815 5.375680 5.720435 23 H 5.638840 4.844325 4.852259 5.637327 5.658074 6 7 8 9 10 6 H 0.000000 7 H 2.901826 0.000000 8 H 2.281718 1.746370 0.000000 9 C 3.892914 3.322149 4.277507 0.000000 10 C 4.282221 2.799032 3.894612 1.383186 0.000000 11 H 4.219844 2.505424 2.583937 3.753483 2.707496 12 H 2.586753 4.207066 4.228116 2.698703 3.748774 13 C 3.494263 3.385955 3.010795 3.158921 2.832757 14 H 4.535933 4.288078 3.872248 3.900923 3.429085 15 C 3.001242 3.842546 3.507583 2.830676 3.156406 16 H 3.863337 4.920354 4.550936 3.426552 3.895251 17 O 5.403079 4.020707 4.900717 2.258304 1.392139 18 O 4.895410 4.634951 5.406453 1.393518 2.260484 19 H 3.757384 3.417753 4.493926 1.081504 2.210946 20 H 4.504871 2.334001 3.753500 2.212894 1.081332 21 C 5.822731 4.997340 5.827455 2.244905 2.243707 22 H 6.284902 5.714079 6.294711 3.088533 3.089010 23 H 6.679421 5.644487 6.680560 2.865102 2.861861 11 12 13 14 15 11 H 0.000000 12 H 4.890375 0.000000 13 C 2.134699 3.385070 0.000000 14 H 2.457464 4.268852 1.087093 0.000000 15 C 3.385320 2.134807 1.411421 2.167276 0.000000 16 H 4.268561 2.458223 2.167362 2.490783 1.087052 17 O 3.077646 4.532601 3.068125 3.224374 3.550306 18 O 4.547287 3.061223 3.560864 4.019193 3.067917 19 H 4.484474 2.636475 3.977171 4.834957 3.466850 20 H 2.635628 4.484817 3.463195 4.076892 3.974041 21 C 4.319365 4.304175 3.697612 3.836475 3.691666 22 H 4.660325 4.639625 3.745326 3.616172 3.736940 23 H 5.133746 5.122336 4.759207 4.892889 4.754851 16 17 18 19 20 16 H 0.000000 17 O 4.002621 0.000000 18 O 3.221807 2.288123 0.000000 19 H 4.082400 3.255935 2.110259 0.000000 20 H 4.828964 2.109738 3.258985 2.691707 0.000000 21 C 3.825236 1.418589 1.422216 3.162244 3.161309 22 H 3.599769 2.062108 2.062532 4.045910 4.046349 23 H 4.884252 2.072312 2.077514 3.565282 3.562125 21 22 23 21 C 0.000000 22 H 1.093559 0.000000 23 H 1.104550 1.806936 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 -2.081496 -0.785922 -0.702107 2 6 0 -1.096776 -1.365109 0.292391 3 6 0 -1.108951 1.367223 0.282136 4 6 0 -2.082649 0.772141 -0.713511 5 1 0 -1.885581 -1.186405 -1.705849 6 1 0 -3.084879 -1.146295 -0.436594 7 1 0 -1.875976 1.157996 -1.720880 8 1 0 -3.089490 1.135239 -0.465223 9 6 0 0.754929 -0.691888 -0.888447 10 6 0 0.756215 0.691295 -0.891216 11 1 0 -0.974111 2.446505 0.229386 12 1 0 -0.954420 -2.443795 0.248191 13 6 0 -0.817244 0.712318 1.464266 14 1 0 -0.376840 1.257356 2.295378 15 6 0 -0.810545 -0.699076 1.469935 16 1 0 -0.363995 -1.233376 2.304680 17 8 0 1.796359 1.143325 -0.083863 18 8 0 1.797716 -1.144797 -0.082619 19 1 0 0.450193 -1.345853 -1.694124 20 1 0 0.450317 1.345854 -1.695740 21 6 0 2.587003 0.002142 0.207649 22 1 0 2.854671 0.001007 1.267943 23 1 0 3.494591 0.004803 -0.421882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530865 0.9992329 0.9276783 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 649.1741748031 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009865 0.000100 -0.003079 Ang= 1.18 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=164758057. 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) = -500.490579721 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.000050003 0.000193957 0.000017153 2 6 -0.000102209 -0.000149874 -0.000055339 3 6 0.000036325 0.000137984 -0.000015398 4 6 0.000017580 -0.000206786 -0.000089597 5 1 0.000004845 0.000082916 -0.000009191 6 1 -0.000031694 0.000058876 0.000035830 7 1 -0.000026256 -0.000022557 -0.000032205 8 1 -0.000016386 -0.000097784 0.000052395 9 6 0.000105799 -0.000447008 -0.000106495 10 6 -0.000100655 -0.000122398 0.000046303 11 1 0.000004347 -0.000000711 0.000009157 12 1 0.000045471 0.000003464 -0.000006132 13 6 0.000013239 -0.000009323 0.000047885 14 1 -0.000017096 0.000004068 0.000004855 15 6 0.000044556 0.000033062 -0.000026539 16 1 -0.000020898 -0.000003560 0.000016431 17 8 -0.000386238 0.001062639 0.000195638 18 8 0.000290033 0.001002130 -0.000234505 19 1 -0.000030763 -0.000058829 0.000065575 20 1 0.000037188 -0.000020397 -0.000012967 21 6 0.000168340 -0.001247980 0.000081302 22 1 0.000023219 0.000153143 0.000016382 23 1 -0.000008745 -0.000345030 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247980 RMS 0.000259356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937865 RMS 0.000123432 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03802 0.00064 0.00122 0.00373 0.00390 Eigenvalues --- 0.01344 0.01425 0.01499 0.01615 0.02305 Eigenvalues --- 0.02451 0.02548 0.02810 0.03182 0.03561 Eigenvalues --- 0.03647 0.04081 0.04358 0.04684 0.05110 Eigenvalues --- 0.05199 0.05460 0.06356 0.07204 0.07454 Eigenvalues --- 0.07507 0.07962 0.08524 0.09050 0.09546 Eigenvalues --- 0.10136 0.10431 0.10661 0.11506 0.11809 Eigenvalues --- 0.11870 0.12679 0.14570 0.18682 0.18908 Eigenvalues --- 0.24624 0.25488 0.25820 0.25898 0.28646 Eigenvalues --- 0.29308 0.29886 0.30413 0.31510 0.31910 Eigenvalues --- 0.31944 0.32800 0.34014 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38115 0.38794 0.39417 Eigenvalues --- 0.41540 0.41608 0.43844 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D69 1 0.56787 0.56027 0.17530 -0.17352 0.15416 D72 R14 D60 D28 D53 1 -0.15415 -0.12070 0.11635 0.11542 -0.11487 RFO step: Lambda0=7.854442791D-11 Lambda=-1.42875440D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400935 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86227 0.00005 0.00000 0.00004 0.00004 2.86231 R2 2.94439 -0.00023 0.00000 -0.00084 -0.00084 2.94355 R3 2.07549 -0.00002 0.00000 0.00004 0.00004 2.07553 R4 2.07624 0.00002 0.00000 0.00003 0.00003 2.07627 R5 4.34079 0.00004 0.00000 0.00422 0.00422 4.34500 R6 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R7 2.61312 0.00005 0.00000 0.00011 0.00011 2.61323 R8 2.86187 0.00011 0.00000 0.00033 0.00033 2.86220 R9 4.35559 0.00002 0.00000 -0.00383 -0.00384 4.35176 R10 2.05782 0.00000 0.00000 -0.00005 -0.00005 2.05777 R11 2.61263 0.00002 0.00000 0.00028 0.00028 2.61290 R12 2.07560 0.00002 0.00000 -0.00006 -0.00006 2.07553 R13 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R14 2.61384 0.00015 0.00000 0.00040 0.00039 2.61424 R15 2.63337 -0.00025 0.00000 -0.00132 -0.00132 2.63205 R16 2.04375 0.00000 0.00000 -0.00014 -0.00014 2.04360 R17 2.63076 0.00031 0.00000 0.00115 0.00115 2.63191 R18 2.04342 -0.00001 0.00000 0.00006 0.00006 2.04348 R19 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R20 2.66720 0.00001 0.00000 0.00001 0.00001 2.66721 R21 2.05423 0.00001 0.00000 0.00006 0.00006 2.05429 R22 2.68074 0.00094 0.00000 0.00430 0.00430 2.68504 R23 2.68760 -0.00070 0.00000 -0.00362 -0.00362 2.68398 R24 2.06653 0.00002 0.00000 0.00007 0.00007 2.06660 R25 2.08730 -0.00001 0.00000 -0.00007 -0.00007 2.08723 A1 1.96890 0.00003 0.00000 0.00010 0.00008 1.96898 A2 1.92267 0.00003 0.00000 -0.00004 -0.00003 1.92264 A3 1.88561 0.00001 0.00000 0.00064 0.00064 1.88624 A4 1.93700 -0.00007 0.00000 -0.00048 -0.00048 1.93652 A5 1.90613 -0.00004 0.00000 -0.00032 -0.00031 1.90582 A6 1.83813 0.00003 0.00000 0.00013 0.00013 1.83826 A7 1.64535 0.00004 0.00000 -0.00155 -0.00155 1.64380 A8 2.02320 0.00006 0.00000 0.00046 0.00046 2.02366 A9 2.10542 -0.00006 0.00000 0.00063 0.00062 2.10605 A10 1.73561 -0.00002 0.00000 0.00066 0.00066 1.73627 A11 1.70090 -0.00002 0.00000 -0.00125 -0.00125 1.69965 A12 2.07673 0.00000 0.00000 -0.00017 -0.00017 2.07656 A13 1.64122 0.00003 0.00000 0.00258 0.00257 1.64380 A14 2.02330 0.00004 0.00000 0.00038 0.00038 2.02367 A15 2.10791 -0.00005 0.00000 -0.00173 -0.00174 2.10617 A16 1.73736 0.00000 0.00000 -0.00081 -0.00081 1.73655 A17 1.69675 -0.00001 0.00000 0.00077 0.00077 1.69752 A18 2.07691 0.00001 0.00000 0.00030 0.00030 2.07721 A19 1.96887 0.00006 0.00000 0.00050 0.00049 1.96935 A20 1.93678 -0.00004 0.00000 -0.00015 -0.00015 1.93663 A21 1.90655 -0.00007 0.00000 -0.00089 -0.00089 1.90567 A22 1.92192 0.00002 0.00000 0.00077 0.00078 1.92270 A23 1.88678 0.00000 0.00000 -0.00091 -0.00091 1.88587 A24 1.83754 0.00003 0.00000 0.00064 0.00064 1.83818 A25 1.87010 -0.00003 0.00000 -0.00118 -0.00118 1.86892 A26 1.78310 0.00007 0.00000 0.00189 0.00189 1.78498 A27 1.54939 -0.00003 0.00000 -0.00233 -0.00233 1.54706 A28 1.90231 -0.00010 0.00000 -0.00076 -0.00076 1.90155 A29 2.21862 0.00007 0.00000 0.00155 0.00155 2.22016 A30 2.03210 0.00003 0.00000 0.00031 0.00031 2.03241 A31 1.86658 0.00001 0.00000 0.00125 0.00125 1.86782 A32 1.78663 -0.00002 0.00000 -0.00152 -0.00152 1.78512 A33 1.54311 0.00001 0.00000 0.00177 0.00177 1.54488 A34 1.90100 0.00007 0.00000 0.00077 0.00077 1.90177 A35 2.22251 -0.00006 0.00000 -0.00109 -0.00109 2.22142 A36 2.03341 -0.00002 0.00000 -0.00070 -0.00070 2.03272 A37 2.09634 0.00001 0.00000 0.00039 0.00040 2.09673 A38 2.06931 -0.00002 0.00000 -0.00039 -0.00039 2.06892 A39 2.09021 0.00002 0.00000 0.00008 0.00008 2.09029 A40 2.06831 0.00004 0.00000 0.00063 0.00062 2.06894 A41 2.09694 -0.00001 0.00000 -0.00035 -0.00035 2.09660 A42 2.09040 -0.00002 0.00000 -0.00017 -0.00017 2.09023 A43 1.84875 -0.00035 0.00000 -0.00143 -0.00143 1.84732 A44 1.84545 0.00042 0.00000 0.00244 0.00244 1.84789 A45 1.87286 -0.00005 0.00000 -0.00011 -0.00011 1.87276 A46 1.91399 -0.00013 0.00000 -0.00214 -0.00214 1.91185 A47 1.91655 0.00032 0.00000 0.00164 0.00164 1.91818 A48 1.91016 0.00018 0.00000 0.00230 0.00230 1.91247 A49 1.91944 -0.00031 0.00000 -0.00159 -0.00159 1.91785 A50 1.92996 -0.00001 0.00000 -0.00010 -0.00010 1.92985 D1 -1.20930 0.00002 0.00000 -0.00542 -0.00542 -1.21471 D2 -3.00112 0.00001 0.00000 -0.00545 -0.00544 -3.00657 D3 0.55819 0.00001 0.00000 -0.00772 -0.00772 0.55047 D4 0.96583 -0.00002 0.00000 -0.00601 -0.00601 0.95982 D5 -0.82600 -0.00003 0.00000 -0.00604 -0.00604 -0.83204 D6 2.73331 -0.00003 0.00000 -0.00831 -0.00831 2.72500 D7 2.96512 0.00004 0.00000 -0.00552 -0.00551 2.95960 D8 1.17329 0.00003 0.00000 -0.00554 -0.00554 1.16775 D9 -1.55058 0.00003 0.00000 -0.00782 -0.00782 -1.55840 D10 -0.01008 -0.00002 0.00000 0.01029 0.01029 0.00021 D11 2.15602 0.00003 0.00000 0.01157 0.01157 2.16758 D12 -2.10886 0.00000 0.00000 0.01173 0.01173 -2.09713 D13 -2.17734 -0.00003 0.00000 0.01063 0.01063 -2.16671 D14 -0.01125 0.00001 0.00000 0.01191 0.01191 0.00066 D15 2.00706 -0.00002 0.00000 0.01207 0.01208 2.01913 D16 2.08695 -0.00001 0.00000 0.01093 0.01093 2.09788 D17 -2.03014 0.00003 0.00000 0.01221 0.01221 -2.01793 D18 -0.01184 0.00000 0.00000 0.01238 0.01238 0.00054 D19 1.13174 -0.00003 0.00000 -0.00278 -0.00278 1.12896 D20 3.13042 -0.00012 0.00000 -0.00324 -0.00324 3.12718 D21 -1.11428 -0.00009 0.00000 -0.00329 -0.00330 -1.11757 D22 -3.10627 0.00004 0.00000 -0.00254 -0.00254 -3.10881 D23 -1.10758 -0.00005 0.00000 -0.00300 -0.00301 -1.11058 D24 0.93091 -0.00002 0.00000 -0.00306 -0.00306 0.92784 D25 -0.99185 0.00002 0.00000 -0.00290 -0.00290 -0.99475 D26 1.00683 -0.00006 0.00000 -0.00336 -0.00336 1.00347 D27 3.04532 -0.00003 0.00000 -0.00342 -0.00342 3.04190 D28 -0.58293 0.00000 0.00000 0.00134 0.00134 -0.58160 D29 2.80909 -0.00001 0.00000 0.00089 0.00089 2.80998 D30 1.15340 0.00003 0.00000 -0.00113 -0.00113 1.15227 D31 -1.73777 0.00001 0.00000 -0.00157 -0.00157 -1.73934 D32 2.98894 -0.00001 0.00000 -0.00117 -0.00116 2.98777 D33 0.09777 -0.00003 0.00000 -0.00161 -0.00161 0.09616 D34 1.21836 -0.00001 0.00000 -0.00608 -0.00608 1.21228 D35 -0.95588 -0.00002 0.00000 -0.00684 -0.00684 -0.96272 D36 -2.95473 -0.00006 0.00000 -0.00751 -0.00751 -2.96224 D37 3.01005 0.00001 0.00000 -0.00560 -0.00561 3.00445 D38 0.83581 0.00001 0.00000 -0.00637 -0.00637 0.82944 D39 -1.16304 -0.00004 0.00000 -0.00703 -0.00703 -1.17007 D40 -0.54215 0.00000 0.00000 -0.00826 -0.00826 -0.55041 D41 -2.71639 0.00000 0.00000 -0.00902 -0.00902 -2.72541 D42 1.56794 -0.00005 0.00000 -0.00969 -0.00969 1.55826 D43 -1.12349 0.00009 0.00000 -0.00180 -0.00180 -1.12529 D44 -3.12093 0.00001 0.00000 -0.00247 -0.00247 -3.12340 D45 1.12358 0.00003 0.00000 -0.00204 -0.00204 1.12154 D46 3.11505 0.00004 0.00000 -0.00263 -0.00263 3.11242 D47 1.11762 -0.00003 0.00000 -0.00331 -0.00331 1.11431 D48 -0.92106 -0.00001 0.00000 -0.00288 -0.00288 -0.92394 D49 1.00115 0.00003 0.00000 -0.00295 -0.00295 0.99820 D50 -0.99629 -0.00004 0.00000 -0.00362 -0.00362 -0.99991 D51 -3.03497 -0.00002 0.00000 -0.00319 -0.00319 -3.03816 D52 -2.81275 0.00001 0.00000 0.00223 0.00223 -2.81052 D53 0.57840 -0.00001 0.00000 0.00185 0.00185 0.58024 D54 1.74101 0.00000 0.00000 -0.00091 -0.00091 1.74010 D55 -1.15103 -0.00002 0.00000 -0.00129 -0.00129 -1.15232 D56 -0.09410 0.00000 0.00000 -0.00051 -0.00051 -0.09461 D57 -2.98614 -0.00002 0.00000 -0.00089 -0.00089 -2.98703 D58 -0.00542 -0.00001 0.00000 0.00361 0.00361 -0.00181 D59 1.91348 0.00001 0.00000 0.00281 0.00281 1.91629 D60 -1.77357 0.00000 0.00000 0.00070 0.00070 -1.77287 D61 -1.92252 -0.00004 0.00000 0.00234 0.00234 -1.92018 D62 -0.00362 -0.00002 0.00000 0.00154 0.00154 -0.00208 D63 2.59251 -0.00003 0.00000 -0.00057 -0.00057 2.59195 D64 1.77229 -0.00005 0.00000 0.00023 0.00023 1.77252 D65 -2.59200 -0.00003 0.00000 -0.00057 -0.00057 -2.59257 D66 0.00414 -0.00004 0.00000 -0.00268 -0.00268 0.00146 D67 -2.15847 -0.00003 0.00000 0.00067 0.00067 -2.15780 D68 -0.18357 -0.00006 0.00000 -0.00007 -0.00007 -0.18363 D69 2.47114 -0.00004 0.00000 0.00228 0.00228 2.47342 D70 2.16203 -0.00003 0.00000 -0.00214 -0.00214 2.15988 D71 0.18994 -0.00006 0.00000 -0.00314 -0.00314 0.18681 D72 -2.47261 -0.00003 0.00000 -0.00108 -0.00108 -2.47369 D73 -0.00050 -0.00001 0.00000 0.00143 0.00143 0.00094 D74 2.89163 0.00001 0.00000 0.00185 0.00185 2.89348 D75 -2.89343 -0.00002 0.00000 0.00101 0.00101 -2.89242 D76 -0.00130 0.00000 0.00000 0.00142 0.00142 0.00012 D77 -0.30213 0.00005 0.00000 0.00328 0.00328 -0.29885 D78 -2.37542 -0.00006 0.00000 0.00176 0.00176 -2.37366 D79 1.78372 -0.00017 0.00000 0.00222 0.00222 1.78594 D80 0.29948 0.00004 0.00000 -0.00181 -0.00181 0.29768 D81 2.37525 -0.00005 0.00000 -0.00316 -0.00316 2.37208 D82 -1.78451 -0.00014 0.00000 -0.00282 -0.00282 -1.78733 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.021842 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy=-7.160771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114825 -0.778998 -0.607864 2 6 0 -1.106183 -1.365491 0.357995 3 6 0 -1.108917 1.367272 0.358169 4 6 0 -2.116386 0.778661 -0.607536 5 1 0 -1.942960 -1.171400 -1.619200 6 1 0 -3.111731 -1.141303 -0.321352 7 1 0 -1.945985 1.171947 -1.618777 8 1 0 -3.113932 1.138696 -0.320316 9 6 0 0.715614 -0.691565 -0.872270 10 6 0 0.717101 0.691828 -0.871691 11 1 0 -0.972126 2.446264 0.305089 12 1 0 -0.968436 -2.444437 0.306169 13 6 0 -0.784962 0.706964 1.529013 14 1 0 -0.318162 1.246996 2.348896 15 6 0 -0.784098 -0.704461 1.529150 16 1 0 -0.316718 -1.243711 2.349220 17 8 0 1.781068 1.142954 -0.094389 18 8 0 1.780359 -1.145366 -0.097458 19 1 0 0.386872 -1.344800 -1.668952 20 1 0 0.388941 1.347482 -1.666537 21 6 0 2.578226 -0.002164 0.174117 22 1 0 2.873843 -0.003362 1.227001 23 1 0 3.468893 -0.001868 -0.479078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514667 0.000000 3 C 2.559600 2.732765 0.000000 4 C 1.557660 2.559326 1.514610 0.000000 5 H 1.098325 2.155729 3.324226 2.203697 0.000000 6 H 1.098715 2.129318 3.281153 2.181485 1.746809 7 H 2.203779 3.324378 2.155726 1.098325 2.343350 8 H 2.181387 3.280566 2.129008 1.098735 2.897381 9 C 2.844106 2.299276 3.013587 3.201855 2.802884 10 C 3.201990 3.011487 2.302851 2.847098 3.332614 11 H 3.541407 3.814479 1.088923 2.218809 4.211045 12 H 2.218863 1.088938 3.814652 3.541329 2.505468 13 C 2.922818 2.401986 1.382689 2.518467 3.844536 14 H 4.009374 3.377833 2.145403 3.491911 4.922845 15 C 2.518575 1.382860 2.401829 2.922340 3.387197 16 H 3.491918 2.145475 3.377735 4.008890 4.289318 17 O 4.374419 3.851385 2.933793 3.947933 4.642163 18 O 3.945529 2.930532 3.856016 4.375692 4.022373 19 H 2.775703 2.517568 3.701613 3.449926 2.336805 20 H 3.451312 3.700587 2.518612 2.778795 3.432895 21 C 4.820757 3.932854 3.937544 4.822868 5.002422 22 H 5.371699 4.295483 4.300684 5.373962 5.715485 23 H 5.639009 4.846801 4.850966 5.641017 5.652949 6 7 8 9 10 6 H 0.000000 7 H 2.897137 0.000000 8 H 2.280000 1.746771 0.000000 9 C 3.892858 3.333775 4.280179 0.000000 10 C 4.280560 2.807255 3.896218 1.383394 0.000000 11 H 4.223857 2.504704 2.586155 3.752415 2.704875 12 H 2.585664 4.211800 4.223089 2.701352 3.750273 13 C 3.500542 3.387148 3.005081 3.158128 2.831926 14 H 4.542931 4.289274 3.866879 3.899055 3.428143 15 C 3.005505 3.844520 3.499411 2.831275 3.157097 16 H 3.867109 4.922897 4.541661 3.427619 3.897353 17 O 5.404519 4.026850 4.900213 2.259592 1.392745 18 O 4.897212 4.644350 5.405616 1.392821 2.259477 19 H 3.754685 3.432019 4.499133 1.081429 2.211906 20 H 4.500920 2.342002 3.758460 2.212530 1.081366 21 C 5.823980 5.006145 5.826379 2.244889 2.244800 22 H 6.286446 5.719313 6.289032 3.088449 3.088581 23 H 6.680404 5.656647 6.682789 2.865454 2.864912 11 12 13 14 15 11 H 0.000000 12 H 4.890703 0.000000 13 C 2.134992 3.385312 0.000000 14 H 2.458265 4.268755 1.087081 0.000000 15 C 3.385373 2.134755 1.411425 2.167318 0.000000 16 H 4.268952 2.457750 2.167285 2.490707 1.087083 17 O 3.072178 4.537577 3.067578 3.222923 3.553716 18 O 4.542909 3.066982 3.557725 4.013955 3.068662 19 H 4.485073 2.635747 3.976167 4.832968 3.465408 20 H 2.635742 4.484718 3.464081 4.078456 3.974784 21 C 4.314737 4.308242 3.694542 3.831335 3.692501 22 H 4.652104 4.644340 3.739335 3.607067 3.736759 23 H 5.131367 5.125685 4.757117 4.888649 4.755476 16 17 18 19 20 16 H 0.000000 17 O 4.008504 0.000000 18 O 3.223917 2.288322 0.000000 19 H 4.080559 3.257599 2.109781 0.000000 20 H 4.830998 2.109858 3.257659 2.692284 0.000000 21 C 3.827952 1.420863 1.420302 3.162532 3.162676 22 H 3.602433 2.062588 2.062540 4.046112 4.046243 23 H 4.885929 2.075418 2.074697 3.566247 3.566077 21 22 23 21 C 0.000000 22 H 1.093598 0.000000 23 H 1.104514 1.806874 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 -2.081171 -0.783097 -0.704920 2 6 0 -1.100014 -1.365619 0.291180 3 6 0 -1.105435 1.367129 0.283017 4 6 0 -2.084270 0.774554 -0.709344 5 1 0 -1.880043 -1.178340 -1.709732 6 1 0 -3.085513 -1.145607 -0.445963 7 1 0 -1.885379 1.164994 -1.716478 8 1 0 -3.089982 1.134381 -0.451882 9 6 0 0.755589 -0.693433 -0.888470 10 6 0 0.755701 0.689957 -0.892029 11 1 0 -0.968241 2.446102 0.230613 12 1 0 -0.959780 -2.444568 0.246580 13 6 0 -0.814479 0.710673 1.464644 14 1 0 -0.371869 1.253655 2.295916 15 6 0 -0.812234 -0.700743 1.469071 16 1 0 -0.367990 -1.237037 2.303808 17 8 0 1.796539 1.144544 -0.085961 18 8 0 1.798165 -1.143775 -0.082133 19 1 0 0.450428 -1.349400 -1.692256 20 1 0 0.449784 1.342878 -1.697920 21 6 0 2.586809 0.001087 0.208711 22 1 0 2.852167 0.003356 1.269623 23 1 0 3.495807 0.000378 -0.418723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531498 0.9991244 0.9275279 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 649.1457953375 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000435 -0.000069 0.000253 Ang= -0.06 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=164758057. 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) = -500.490586032 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000010008 0.000013908 0.000002216 2 6 -0.000043498 -0.000020538 0.000025466 3 6 0.000017004 -0.000009666 -0.000010695 4 6 0.000004374 0.000012123 -0.000021465 5 1 -0.000015331 -0.000007810 0.000000070 6 1 0.000002840 0.000011205 0.000014360 7 1 0.000003033 -0.000000549 -0.000000002 8 1 -0.000001942 -0.000003854 -0.000001691 9 6 0.000034466 0.000075139 -0.000052186 10 6 -0.000039312 0.000033760 0.000037614 11 1 0.000000517 -0.000000095 0.000013683 12 1 0.000009951 0.000003480 -0.000030178 13 6 -0.000017233 -0.000001300 -0.000001185 14 1 -0.000003765 0.000000017 0.000001304 15 6 0.000022004 -0.000009808 -0.000004606 16 1 -0.000007376 -0.000000870 0.000001843 17 8 0.000064771 -0.000140622 -0.000037625 18 8 -0.000045108 -0.000119891 0.000064552 19 1 0.000013530 -0.000018023 0.000013218 20 1 0.000006795 -0.000008962 -0.000010501 21 6 -0.000005504 0.000157550 0.000002417 22 1 0.000004719 -0.000008867 0.000001194 23 1 -0.000014941 0.000043674 -0.000007805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157550 RMS 0.000037091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124453 RMS 0.000016921 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03759 0.00026 0.00217 0.00383 0.00491 Eigenvalues --- 0.01344 0.01415 0.01499 0.01608 0.02307 Eigenvalues --- 0.02451 0.02549 0.02767 0.03199 0.03561 Eigenvalues --- 0.03641 0.04080 0.04357 0.04683 0.05074 Eigenvalues --- 0.05199 0.05462 0.06171 0.07204 0.07449 Eigenvalues --- 0.07507 0.07961 0.08524 0.09033 0.09542 Eigenvalues --- 0.10175 0.10462 0.10667 0.11533 0.11810 Eigenvalues --- 0.11871 0.12684 0.14570 0.18687 0.18903 Eigenvalues --- 0.24702 0.25488 0.25848 0.25902 0.28645 Eigenvalues --- 0.29322 0.29886 0.30413 0.31511 0.31911 Eigenvalues --- 0.31947 0.32805 0.34018 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38130 0.38794 0.39431 Eigenvalues --- 0.41540 0.41612 0.43845 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 0.56558 0.56034 -0.17654 0.17648 -0.15174 D69 R14 D60 D53 D64 1 0.15034 -0.11966 0.11677 -0.11577 -0.11520 RFO step: Lambda0=6.265462316D-10 Lambda=-1.06971577D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160829 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 0.00000 0.00000 -0.00007 -0.00007 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07552 R4 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R5 4.34500 0.00002 0.00000 0.00300 0.00300 4.34801 R6 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R7 2.61323 -0.00001 0.00000 -0.00016 -0.00016 2.61307 R8 2.86220 0.00000 0.00000 0.00004 0.00004 2.86223 R9 4.35176 0.00000 0.00000 -0.00315 -0.00315 4.34861 R10 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R11 2.61290 0.00000 0.00000 0.00015 0.00015 2.61305 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07554 R13 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R14 2.61424 -0.00001 0.00000 0.00003 0.00003 2.61427 R15 2.63205 0.00005 0.00000 0.00011 0.00011 2.63216 R16 2.04360 0.00000 0.00000 -0.00004 -0.00004 2.04356 R17 2.63191 -0.00004 0.00000 0.00020 0.00020 2.63211 R18 2.04348 0.00000 0.00000 0.00007 0.00007 2.04355 R19 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R20 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R21 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R22 2.68504 -0.00012 0.00000 -0.00056 -0.00056 2.68448 R23 2.68398 0.00010 0.00000 0.00033 0.00033 2.68431 R24 2.06660 0.00000 0.00000 -0.00006 -0.00006 2.06654 R25 2.08723 -0.00001 0.00000 0.00003 0.00003 2.08726 A1 1.96898 0.00001 0.00000 0.00021 0.00021 1.96918 A2 1.92264 0.00000 0.00000 0.00014 0.00014 1.92278 A3 1.88624 0.00000 0.00000 -0.00034 -0.00034 1.88590 A4 1.93652 0.00000 0.00000 0.00014 0.00014 1.93666 A5 1.90582 0.00000 0.00000 -0.00019 -0.00019 1.90562 A6 1.83826 0.00000 0.00000 0.00002 0.00002 1.83827 A7 1.64380 0.00001 0.00000 0.00033 0.00033 1.64413 A8 2.02366 0.00000 0.00000 0.00004 0.00004 2.02370 A9 2.10605 0.00000 0.00000 -0.00009 -0.00009 2.10596 A10 1.73627 0.00000 0.00000 -0.00008 -0.00008 1.73619 A11 1.69965 -0.00001 0.00000 -0.00107 -0.00107 1.69858 A12 2.07656 0.00000 0.00000 0.00040 0.00040 2.07696 A13 1.64380 0.00001 0.00000 -0.00008 -0.00008 1.64372 A14 2.02367 0.00000 0.00000 -0.00002 -0.00002 2.02366 A15 2.10617 0.00000 0.00000 0.00003 0.00003 2.10620 A16 1.73655 0.00000 0.00000 -0.00020 -0.00020 1.73635 A17 1.69752 0.00000 0.00000 0.00087 0.00087 1.69839 A18 2.07721 0.00000 0.00000 -0.00027 -0.00027 2.07694 A19 1.96935 -0.00001 0.00000 -0.00019 -0.00019 1.96917 A20 1.93663 0.00000 0.00000 0.00003 0.00003 1.93666 A21 1.90567 0.00000 0.00000 -0.00002 -0.00002 1.90565 A22 1.92270 0.00000 0.00000 -0.00002 -0.00002 1.92268 A23 1.88587 0.00000 0.00000 0.00018 0.00018 1.88605 A24 1.83818 0.00000 0.00000 0.00003 0.00003 1.83821 A25 1.86892 0.00000 0.00000 -0.00045 -0.00046 1.86847 A26 1.78498 -0.00001 0.00000 -0.00028 -0.00028 1.78471 A27 1.54706 0.00000 0.00000 -0.00083 -0.00083 1.54624 A28 1.90155 0.00001 0.00000 -0.00002 -0.00003 1.90153 A29 2.22016 0.00000 0.00000 0.00066 0.00066 2.22083 A30 2.03241 -0.00001 0.00000 0.00023 0.00023 2.03264 A31 1.86782 0.00000 0.00000 0.00047 0.00047 1.86829 A32 1.78512 0.00001 0.00000 -0.00016 -0.00016 1.78496 A33 1.54488 0.00000 0.00000 0.00101 0.00101 1.54589 A34 1.90177 -0.00001 0.00000 -0.00021 -0.00021 1.90156 A35 2.22142 0.00000 0.00000 -0.00050 -0.00050 2.22092 A36 2.03272 0.00000 0.00000 -0.00003 -0.00003 2.03268 A37 2.09673 0.00000 0.00000 -0.00009 -0.00009 2.09664 A38 2.06892 0.00000 0.00000 0.00005 0.00005 2.06897 A39 2.09029 0.00000 0.00000 -0.00005 -0.00005 2.09024 A40 2.06894 0.00000 0.00000 -0.00003 -0.00003 2.06890 A41 2.09660 0.00000 0.00000 0.00011 0.00011 2.09671 A42 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A43 1.84732 0.00005 0.00000 -0.00019 -0.00019 1.84713 A44 1.84789 -0.00006 0.00000 -0.00068 -0.00069 1.84720 A45 1.87276 0.00000 0.00000 -0.00017 -0.00017 1.87259 A46 1.91185 0.00001 0.00000 0.00032 0.00032 1.91217 A47 1.91818 -0.00005 0.00000 -0.00023 -0.00023 1.91795 A48 1.91247 -0.00001 0.00000 -0.00022 -0.00022 1.91225 A49 1.91785 0.00003 0.00000 0.00007 0.00007 1.91793 A50 1.92985 0.00001 0.00000 0.00022 0.00022 1.93007 D1 -1.21471 0.00001 0.00000 0.00193 0.00193 -1.21278 D2 -3.00657 0.00001 0.00000 0.00184 0.00184 -3.00473 D3 0.55047 0.00000 0.00000 0.00085 0.00085 0.55132 D4 0.95982 0.00001 0.00000 0.00237 0.00237 0.96219 D5 -0.83204 0.00001 0.00000 0.00228 0.00228 -0.82975 D6 2.72500 0.00000 0.00000 0.00129 0.00129 2.72629 D7 2.95960 0.00001 0.00000 0.00228 0.00228 2.96188 D8 1.16775 0.00001 0.00000 0.00219 0.00219 1.16993 D9 -1.55840 0.00000 0.00000 0.00120 0.00120 -1.55721 D10 0.00021 0.00000 0.00000 -0.00133 -0.00133 -0.00112 D11 2.16758 0.00000 0.00000 -0.00147 -0.00147 2.16611 D12 -2.09713 0.00000 0.00000 -0.00142 -0.00142 -2.09856 D13 -2.16671 -0.00001 0.00000 -0.00178 -0.00178 -2.16849 D14 0.00066 0.00000 0.00000 -0.00192 -0.00192 -0.00126 D15 2.01913 0.00000 0.00000 -0.00187 -0.00187 2.01726 D16 2.09788 -0.00001 0.00000 -0.00176 -0.00176 2.09612 D17 -2.01793 0.00000 0.00000 -0.00191 -0.00191 -2.01984 D18 0.00054 0.00000 0.00000 -0.00186 -0.00186 -0.00132 D19 1.12896 -0.00001 0.00000 -0.00160 -0.00160 1.12736 D20 3.12718 -0.00001 0.00000 -0.00192 -0.00192 3.12526 D21 -1.11757 -0.00001 0.00000 -0.00190 -0.00190 -1.11948 D22 -3.10881 -0.00001 0.00000 -0.00150 -0.00150 -3.11031 D23 -1.11058 -0.00001 0.00000 -0.00182 -0.00182 -1.11241 D24 0.92784 -0.00001 0.00000 -0.00180 -0.00180 0.92604 D25 -0.99475 -0.00001 0.00000 -0.00140 -0.00140 -0.99615 D26 1.00347 0.00000 0.00000 -0.00172 -0.00172 1.00175 D27 3.04190 -0.00001 0.00000 -0.00170 -0.00170 3.04020 D28 -0.58160 0.00000 0.00000 0.00050 0.00050 -0.58110 D29 2.80998 0.00000 0.00000 0.00008 0.00008 2.81006 D30 1.15227 0.00000 0.00000 0.00020 0.00020 1.15247 D31 -1.73934 0.00000 0.00000 -0.00021 -0.00021 -1.73955 D32 2.98777 0.00000 0.00000 -0.00043 -0.00043 2.98734 D33 0.09616 -0.00001 0.00000 -0.00085 -0.00085 0.09532 D34 1.21228 0.00000 0.00000 0.00179 0.00179 1.21407 D35 -0.96272 0.00000 0.00000 0.00191 0.00191 -0.96082 D36 -2.96224 0.00000 0.00000 0.00178 0.00178 -2.96046 D37 3.00445 0.00001 0.00000 0.00153 0.00153 3.00597 D38 0.82944 0.00000 0.00000 0.00164 0.00164 0.83108 D39 -1.17007 0.00000 0.00000 0.00151 0.00151 -1.16856 D40 -0.55041 0.00000 0.00000 0.00081 0.00081 -0.54960 D41 -2.72541 0.00000 0.00000 0.00092 0.00092 -2.72449 D42 1.55826 -0.00001 0.00000 0.00079 0.00079 1.55905 D43 -1.12529 -0.00001 0.00000 -0.00149 -0.00149 -1.12677 D44 -3.12340 0.00000 0.00000 -0.00136 -0.00136 -3.12476 D45 1.12154 0.00000 0.00000 -0.00154 -0.00154 1.12000 D46 3.11242 -0.00001 0.00000 -0.00141 -0.00141 3.11101 D47 1.11431 0.00000 0.00000 -0.00129 -0.00129 1.11302 D48 -0.92394 -0.00001 0.00000 -0.00147 -0.00147 -0.92541 D49 0.99820 -0.00001 0.00000 -0.00132 -0.00132 0.99688 D50 -0.99991 0.00000 0.00000 -0.00120 -0.00120 -1.00111 D51 -3.03816 0.00000 0.00000 -0.00138 -0.00138 -3.03954 D52 -2.81052 0.00000 0.00000 0.00012 0.00012 -2.81040 D53 0.58024 0.00001 0.00000 0.00054 0.00054 0.58079 D54 1.74010 0.00000 0.00000 -0.00033 -0.00033 1.73977 D55 -1.15232 0.00000 0.00000 0.00009 0.00009 -1.15223 D56 -0.09461 0.00000 0.00000 -0.00055 -0.00055 -0.09517 D57 -2.98703 0.00000 0.00000 -0.00014 -0.00014 -2.98717 D58 -0.00181 0.00001 0.00000 0.00138 0.00138 -0.00043 D59 1.91629 0.00002 0.00000 0.00132 0.00132 1.91761 D60 -1.77287 0.00000 0.00000 -0.00014 -0.00014 -1.77300 D61 -1.92018 0.00001 0.00000 0.00192 0.00192 -1.91825 D62 -0.00208 0.00002 0.00000 0.00187 0.00187 -0.00021 D63 2.59195 0.00000 0.00000 0.00041 0.00041 2.59236 D64 1.77252 0.00000 0.00000 0.00020 0.00020 1.77271 D65 -2.59257 0.00001 0.00000 0.00014 0.00014 -2.59243 D66 0.00146 -0.00001 0.00000 -0.00132 -0.00132 0.00014 D67 -2.15780 0.00000 0.00000 -0.00296 -0.00295 -2.16075 D68 -0.18363 -0.00001 0.00000 -0.00361 -0.00360 -0.18724 D69 2.47342 0.00000 0.00000 -0.00192 -0.00192 2.47150 D70 2.15988 0.00000 0.00000 0.00112 0.00112 2.16100 D71 0.18681 0.00000 0.00000 0.00075 0.00075 0.18756 D72 -2.47369 0.00001 0.00000 0.00218 0.00219 -2.47150 D73 0.00094 -0.00001 0.00000 -0.00112 -0.00112 -0.00018 D74 2.89348 0.00000 0.00000 -0.00069 -0.00069 2.89279 D75 -2.89242 0.00000 0.00000 -0.00070 -0.00070 -2.89312 D76 0.00012 0.00000 0.00000 -0.00027 -0.00027 -0.00015 D77 -0.29885 0.00000 0.00000 -0.00302 -0.00302 -0.30187 D78 -2.37366 0.00000 0.00000 -0.00283 -0.00283 -2.37649 D79 1.78594 0.00001 0.00000 -0.00316 -0.00316 1.78278 D80 0.29768 0.00000 0.00000 0.00408 0.00408 0.30175 D81 2.37208 0.00001 0.00000 0.00424 0.00424 2.37632 D82 -1.78733 0.00004 0.00000 0.00442 0.00442 -1.78291 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006854 0.001800 NO RMS Displacement 0.001608 0.001200 NO Predicted change in Energy=-5.345226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115807 -0.778827 -0.607712 2 6 0 -1.107662 -1.366318 0.358006 3 6 0 -1.108039 1.366465 0.358170 4 6 0 -2.115408 0.778832 -0.608264 5 1 0 -1.945270 -1.172155 -1.618903 6 1 0 -3.113015 -1.139517 -0.320178 7 1 0 -1.943394 1.171364 -1.619526 8 1 0 -3.112798 1.140262 -0.322305 9 6 0 0.716450 -0.691502 -0.871310 10 6 0 0.716706 0.691908 -0.870951 11 1 0 -0.970789 2.445436 0.305751 12 1 0 -0.970122 -2.445241 0.305395 13 6 0 -0.785379 0.705749 1.529234 14 1 0 -0.318742 1.245420 2.349443 15 6 0 -0.785065 -0.705684 1.529144 16 1 0 -0.318066 -1.245257 2.349210 17 8 0 1.780570 1.143863 -0.093796 18 8 0 1.780344 -1.144215 -0.094592 19 1 0 0.388430 -1.345715 -1.667457 20 1 0 0.388841 1.346733 -1.666651 21 6 0 2.578805 -0.000405 0.173562 22 1 0 2.877470 -0.000765 1.225552 23 1 0 3.467439 -0.000293 -0.482423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514633 0.000000 3 C 2.559454 2.732783 0.000000 4 C 1.557659 2.559472 1.514629 0.000000 5 H 1.098315 2.155796 3.324810 2.203789 0.000000 6 H 1.098726 2.129041 3.280249 2.181347 1.746820 7 H 2.203801 3.323990 2.155729 1.098327 2.343519 8 H 2.181365 3.281210 2.129149 1.098723 2.896819 9 C 2.845837 2.300865 3.012575 3.201640 2.806185 10 C 3.202418 3.012465 2.301186 2.845598 3.334707 11 H 3.541378 3.814569 1.088928 2.218817 4.211991 12 H 2.218850 1.088926 3.814566 3.541341 2.504912 13 C 2.922421 2.401896 1.382768 2.518575 3.844819 14 H 4.008963 3.377779 2.145416 3.491955 4.923213 15 C 2.518408 1.382777 2.401935 2.922689 3.387310 16 H 3.491821 2.145463 3.377779 4.009243 4.289412 17 O 4.375225 3.853183 2.932215 3.946716 4.644542 18 O 3.946744 2.931681 3.853733 4.374797 4.025481 19 H 2.777701 2.518177 3.701149 3.450332 2.340648 20 H 3.451466 3.701271 2.518123 2.777402 3.434406 21 C 4.822417 3.935705 3.936398 4.822250 5.005315 22 H 5.375784 4.301006 4.301854 5.375824 5.720306 23 H 5.638656 4.848081 4.848672 5.638355 5.653517 6 7 8 9 10 6 H 0.000000 7 H 2.897670 0.000000 8 H 2.279780 1.746785 0.000000 9 C 3.894775 3.332397 4.280177 0.000000 10 C 4.280681 2.804706 3.894501 1.383410 0.000000 11 H 4.222892 2.505178 2.585757 3.751350 2.703170 12 H 2.586165 4.210987 4.223849 2.702733 3.751118 13 C 3.499032 3.387106 3.005642 3.157596 2.831490 14 H 4.541230 4.289254 3.867305 3.898274 3.427750 15 C 3.004589 3.844367 3.500532 2.831419 3.157378 16 H 3.866336 4.922664 4.542931 3.427626 3.897794 17 O 5.404836 4.024490 4.898702 2.259523 1.392853 18 O 4.898558 4.642580 5.404954 1.392877 2.259514 19 H 3.757366 3.431528 4.499791 1.081408 2.212260 20 H 4.500825 2.339294 3.756511 2.212305 1.081402 21 C 5.825648 5.003847 5.825920 2.244490 2.244486 22 H 6.290624 5.719186 6.291353 3.089329 3.089341 23 H 6.680309 5.651805 6.680271 2.863030 2.862975 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.134900 3.385358 0.000000 14 H 2.458024 4.268889 1.087078 0.000000 15 C 3.385372 2.134917 1.411432 2.167292 0.000000 16 H 4.268839 2.458113 2.167294 2.490677 1.087077 17 O 3.069805 4.539530 3.067615 3.222863 3.554890 18 O 4.540330 3.068831 3.555574 4.011213 3.067597 19 H 4.484847 2.635673 3.975571 4.832139 3.464822 20 H 2.635549 4.484954 3.464583 4.079210 3.975372 21 C 4.312682 4.311553 3.695163 3.831751 3.694678 22 H 4.651777 4.650389 3.742706 3.609970 3.742091 23 H 5.128418 5.127414 4.757280 4.889420 4.756865 16 17 18 19 20 16 H 0.000000 17 O 4.010043 0.000000 18 O 3.222686 2.288078 0.000000 19 H 4.079564 3.257677 2.109960 0.000000 20 H 4.831695 2.109962 3.257678 2.692447 0.000000 21 C 3.830791 1.420566 1.420475 3.161796 3.161819 22 H 3.608714 2.062534 2.062510 4.046445 4.046464 23 H 4.888571 2.075006 2.074912 3.562971 3.562953 21 22 23 21 C 0.000000 22 H 1.093566 0.000000 23 H 1.104530 1.806998 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 -2.082855 -0.779180 -0.706962 2 6 0 -1.102533 -1.366351 0.287177 3 6 0 -1.103190 1.366433 0.286722 4 6 0 -2.082598 0.778478 -0.707850 5 1 0 -1.883579 -1.172712 -1.712804 6 1 0 -3.087803 -1.139914 -0.447834 7 1 0 -1.881924 1.170807 -1.713896 8 1 0 -3.087756 1.139865 -0.450462 9 6 0 0.755746 -0.691609 -0.889896 10 6 0 0.755852 0.691801 -0.889839 11 1 0 -0.964613 2.445407 0.237988 12 1 0 -0.963443 -2.445270 0.238741 13 6 0 -0.813910 0.706008 1.466638 14 1 0 -0.370852 1.245910 2.299671 15 6 0 -0.813452 -0.705424 1.466872 16 1 0 -0.369917 -1.244767 2.300012 17 8 0 1.797130 1.144042 -0.082833 18 8 0 1.797158 -1.144037 -0.083125 19 1 0 0.450575 -1.346032 -1.694908 20 1 0 0.450691 1.346416 -1.694691 21 6 0 2.587551 -0.000082 0.207381 22 1 0 2.856167 -0.000179 1.267443 23 1 0 3.494488 -0.000019 -0.423057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534441 0.9990608 0.9274337 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 649.1473479289 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001401 0.000017 0.000365 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586526 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000000594 -0.000000347 0.000000393 2 6 0.000000299 -0.000000371 0.000000110 3 6 0.000000635 -0.000000001 -0.000003052 4 6 0.000001531 0.000001023 -0.000003011 5 1 0.000002736 0.000000859 -0.000000905 6 1 0.000000289 -0.000000067 -0.000002878 7 1 -0.000001930 0.000001290 -0.000000737 8 1 0.000000197 -0.000001839 0.000001302 9 6 -0.000001876 0.000008692 -0.000002830 10 6 0.000001001 0.000000542 0.000003567 11 1 0.000000522 -0.000000122 -0.000000645 12 1 0.000000095 0.000000075 -0.000000243 13 6 -0.000000798 0.000000559 -0.000000284 14 1 -0.000002127 0.000000084 0.000000312 15 6 0.000001473 -0.000000053 -0.000002091 16 1 -0.000002813 -0.000000249 0.000000675 17 8 0.000008687 -0.000021151 -0.000001511 18 8 -0.000006429 -0.000017700 0.000004000 19 1 0.000000193 -0.000000760 0.000001700 20 1 0.000000970 0.000000330 0.000000389 21 6 -0.000002061 0.000024133 -0.000000336 22 1 -0.000001411 -0.000000587 0.000002234 23 1 0.000001412 0.000005659 0.000003842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024133 RMS 0.000004989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018548 RMS 0.000002349 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03742 0.00026 0.00212 0.00382 0.00470 Eigenvalues --- 0.01344 0.01409 0.01499 0.01604 0.02303 Eigenvalues --- 0.02451 0.02550 0.02744 0.03199 0.03558 Eigenvalues --- 0.03635 0.04080 0.04357 0.04683 0.05060 Eigenvalues --- 0.05198 0.05459 0.06121 0.07205 0.07449 Eigenvalues --- 0.07507 0.07957 0.08525 0.09033 0.09537 Eigenvalues --- 0.10213 0.10429 0.10663 0.11574 0.11810 Eigenvalues --- 0.11872 0.12688 0.14570 0.18693 0.18895 Eigenvalues --- 0.24863 0.25491 0.25845 0.25901 0.28647 Eigenvalues --- 0.29329 0.29887 0.30413 0.31511 0.31912 Eigenvalues --- 0.31948 0.32804 0.34019 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38140 0.38794 0.39441 Eigenvalues --- 0.41541 0.41614 0.43844 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D72 1 0.56360 0.56253 0.17723 -0.17591 -0.15547 D69 R14 D60 D53 D64 1 0.15310 -0.11951 0.11703 -0.11535 -0.11443 RFO step: Lambda0=1.304949551D-11 Lambda=-6.14267652D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117936 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R2 2.94355 0.00000 0.00000 -0.00001 -0.00001 2.94354 R3 2.07552 0.00000 0.00000 0.00003 0.00003 2.07554 R4 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R5 4.34801 0.00000 0.00000 0.00093 0.00093 4.34893 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R7 2.61307 0.00000 0.00000 -0.00003 -0.00003 2.61304 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86225 R9 4.34861 0.00000 0.00000 -0.00093 -0.00093 4.34768 R10 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R11 2.61305 0.00000 0.00000 0.00003 0.00003 2.61308 R12 2.07554 0.00000 0.00000 -0.00003 -0.00003 2.07551 R13 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R14 2.61427 0.00000 0.00000 -0.00003 -0.00003 2.61424 R15 2.63216 0.00000 0.00000 -0.00005 -0.00005 2.63211 R16 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 R17 2.63211 0.00000 0.00000 0.00005 0.00005 2.63216 R18 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68448 -0.00002 0.00000 -0.00023 -0.00023 2.68425 R23 2.68431 0.00002 0.00000 0.00020 0.00020 2.68450 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 A1 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96917 A2 1.92278 0.00000 0.00000 -0.00011 -0.00011 1.92267 A3 1.88590 0.00000 0.00000 0.00018 0.00018 1.88609 A4 1.93666 0.00000 0.00000 0.00003 0.00003 1.93668 A5 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A6 1.83827 0.00000 0.00000 -0.00007 -0.00007 1.83820 A7 1.64413 0.00000 0.00000 -0.00053 -0.00053 1.64360 A8 2.02370 0.00000 0.00000 -0.00005 -0.00005 2.02365 A9 2.10596 0.00000 0.00000 0.00032 0.00032 2.10627 A10 1.73619 0.00000 0.00000 0.00021 0.00021 1.73641 A11 1.69858 0.00000 0.00000 -0.00030 -0.00030 1.69828 A12 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A13 1.64372 0.00000 0.00000 0.00063 0.00063 1.64434 A14 2.02366 0.00000 0.00000 0.00009 0.00009 2.02374 A15 2.10620 0.00000 0.00000 -0.00037 -0.00037 2.10583 A16 1.73635 0.00000 0.00000 -0.00025 -0.00025 1.73610 A17 1.69839 0.00000 0.00000 0.00026 0.00026 1.69866 A18 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A19 1.96917 0.00000 0.00000 0.00003 0.00002 1.96919 A20 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A21 1.90565 0.00000 0.00000 -0.00008 -0.00008 1.90557 A22 1.92268 0.00000 0.00000 0.00016 0.00016 1.92284 A23 1.88605 0.00000 0.00000 -0.00023 -0.00023 1.88583 A24 1.83821 0.00000 0.00000 0.00011 0.00011 1.83832 A25 1.86847 0.00000 0.00000 -0.00025 -0.00025 1.86822 A26 1.78471 0.00000 0.00000 0.00031 0.00031 1.78501 A27 1.54624 0.00000 0.00000 -0.00051 -0.00051 1.54572 A28 1.90153 0.00000 0.00000 0.00004 0.00004 1.90157 A29 2.22083 0.00000 0.00000 0.00020 0.00020 2.22103 A30 2.03264 0.00000 0.00000 0.00004 0.00004 2.03268 A31 1.86829 0.00000 0.00000 0.00026 0.00026 1.86855 A32 1.78496 0.00000 0.00000 -0.00040 -0.00040 1.78456 A33 1.54589 0.00000 0.00000 0.00046 0.00046 1.54635 A34 1.90156 0.00000 0.00000 -0.00004 -0.00004 1.90153 A35 2.22092 0.00000 0.00000 -0.00011 -0.00011 2.22081 A36 2.03268 0.00000 0.00000 -0.00007 -0.00007 2.03261 A37 2.09664 0.00000 0.00000 0.00010 0.00010 2.09674 A38 2.06897 0.00000 0.00000 -0.00009 -0.00009 2.06888 A39 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A40 2.06890 0.00000 0.00000 0.00009 0.00009 2.06899 A41 2.09671 0.00000 0.00000 -0.00008 -0.00008 2.09663 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84713 0.00001 0.00000 0.00013 0.00013 1.84726 A44 1.84720 -0.00001 0.00000 -0.00005 -0.00005 1.84714 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87259 A46 1.91217 0.00000 0.00000 0.00008 0.00008 1.91225 A47 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A48 1.91225 0.00000 0.00000 -0.00011 -0.00011 1.91214 A49 1.91793 0.00001 0.00000 0.00006 0.00006 1.91799 A50 1.93007 0.00000 0.00000 -0.00003 -0.00003 1.93004 D1 -1.21278 0.00000 0.00000 -0.00173 -0.00173 -1.21451 D2 -3.00473 0.00000 0.00000 -0.00168 -0.00168 -3.00641 D3 0.55132 0.00000 0.00000 -0.00234 -0.00234 0.54898 D4 0.96219 0.00000 0.00000 -0.00179 -0.00179 0.96040 D5 -0.82975 0.00000 0.00000 -0.00175 -0.00175 -0.83150 D6 2.72629 0.00000 0.00000 -0.00240 -0.00240 2.72389 D7 2.96188 0.00000 0.00000 -0.00183 -0.00183 2.96005 D8 1.16993 0.00000 0.00000 -0.00179 -0.00179 1.16815 D9 -1.55721 0.00000 0.00000 -0.00244 -0.00244 -1.55965 D10 -0.00112 0.00000 0.00000 0.00309 0.00309 0.00197 D11 2.16611 0.00000 0.00000 0.00333 0.00333 2.16944 D12 -2.09856 0.00000 0.00000 0.00342 0.00342 -2.09514 D13 -2.16849 0.00000 0.00000 0.00323 0.00323 -2.16526 D14 -0.00126 0.00000 0.00000 0.00347 0.00347 0.00221 D15 2.01726 0.00000 0.00000 0.00355 0.00355 2.02081 D16 2.09612 0.00000 0.00000 0.00331 0.00331 2.09943 D17 -2.01984 0.00000 0.00000 0.00354 0.00354 -2.01629 D18 -0.00132 0.00000 0.00000 0.00363 0.00363 0.00231 D19 1.12736 0.00000 0.00000 -0.00087 -0.00087 1.12648 D20 3.12526 0.00000 0.00000 -0.00079 -0.00079 3.12447 D21 -1.11948 0.00000 0.00000 -0.00085 -0.00085 -1.12032 D22 -3.11031 0.00000 0.00000 -0.00101 -0.00101 -3.11132 D23 -1.11241 0.00000 0.00000 -0.00093 -0.00093 -1.11333 D24 0.92604 0.00000 0.00000 -0.00098 -0.00098 0.92506 D25 -0.99615 0.00000 0.00000 -0.00105 -0.00105 -0.99720 D26 1.00175 0.00000 0.00000 -0.00096 -0.00096 1.00079 D27 3.04020 0.00000 0.00000 -0.00102 -0.00102 3.03918 D28 -0.58110 0.00000 0.00000 0.00040 0.00040 -0.58069 D29 2.81006 0.00000 0.00000 0.00036 0.00036 2.81043 D30 1.15247 0.00000 0.00000 -0.00034 -0.00034 1.15213 D31 -1.73955 0.00000 0.00000 -0.00038 -0.00038 -1.73993 D32 2.98734 0.00000 0.00000 -0.00027 -0.00027 2.98707 D33 0.09532 0.00000 0.00000 -0.00031 -0.00031 0.09501 D34 1.21407 0.00000 0.00000 -0.00178 -0.00178 1.21229 D35 -0.96082 0.00000 0.00000 -0.00193 -0.00193 -0.96275 D36 -2.96046 0.00000 0.00000 -0.00202 -0.00202 -2.96248 D37 3.00597 0.00000 0.00000 -0.00173 -0.00173 3.00424 D38 0.83108 0.00000 0.00000 -0.00188 -0.00188 0.82921 D39 -1.16856 0.00000 0.00000 -0.00197 -0.00197 -1.17053 D40 -0.54960 0.00000 0.00000 -0.00241 -0.00241 -0.55201 D41 -2.72449 0.00000 0.00000 -0.00256 -0.00256 -2.72705 D42 1.55905 0.00000 0.00000 -0.00265 -0.00265 1.55640 D43 -1.12677 0.00000 0.00000 -0.00083 -0.00083 -1.12760 D44 -3.12476 0.00000 0.00000 -0.00071 -0.00071 -3.12547 D45 1.12000 0.00000 0.00000 -0.00071 -0.00071 1.11928 D46 3.11101 0.00000 0.00000 -0.00101 -0.00101 3.10999 D47 1.11302 0.00000 0.00000 -0.00090 -0.00090 1.11213 D48 -0.92541 0.00000 0.00000 -0.00090 -0.00090 -0.92631 D49 0.99688 0.00000 0.00000 -0.00104 -0.00104 0.99584 D50 -1.00111 0.00000 0.00000 -0.00092 -0.00092 -1.00203 D51 -3.03954 0.00000 0.00000 -0.00093 -0.00093 -3.04047 D52 -2.81040 0.00000 0.00000 0.00057 0.00057 -2.80983 D53 0.58079 0.00000 0.00000 0.00048 0.00048 0.58126 D54 1.73977 0.00000 0.00000 -0.00025 -0.00025 1.73952 D55 -1.15223 0.00000 0.00000 -0.00034 -0.00034 -1.15257 D56 -0.09517 0.00000 0.00000 -0.00012 -0.00012 -0.09529 D57 -2.98717 0.00000 0.00000 -0.00021 -0.00021 -2.98738 D58 -0.00043 0.00000 0.00000 0.00123 0.00123 0.00080 D59 1.91761 0.00000 0.00000 0.00088 0.00088 1.91849 D60 -1.77300 0.00000 0.00000 0.00044 0.00044 -1.77256 D61 -1.91825 0.00000 0.00000 0.00098 0.00098 -1.91728 D62 -0.00021 0.00000 0.00000 0.00063 0.00063 0.00042 D63 2.59236 0.00000 0.00000 0.00019 0.00019 2.59255 D64 1.77271 0.00000 0.00000 0.00043 0.00043 1.77314 D65 -2.59243 0.00000 0.00000 0.00008 0.00008 -2.59235 D66 0.00014 0.00000 0.00000 -0.00036 -0.00036 -0.00022 D67 -2.16075 0.00000 0.00000 -0.00022 -0.00022 -2.16097 D68 -0.18724 0.00000 0.00000 -0.00034 -0.00034 -0.18758 D69 2.47150 0.00000 0.00000 0.00020 0.00020 2.47170 D70 2.16100 0.00000 0.00000 -0.00052 -0.00052 2.16048 D71 0.18756 0.00000 0.00000 -0.00061 -0.00061 0.18694 D72 -2.47150 0.00000 0.00000 -0.00021 -0.00021 -2.47172 D73 -0.00018 0.00000 0.00000 0.00050 0.00050 0.00031 D74 2.89279 0.00000 0.00000 0.00052 0.00052 2.89331 D75 -2.89312 0.00000 0.00000 0.00039 0.00039 -2.89273 D76 -0.00015 0.00000 0.00000 0.00042 0.00042 0.00027 D77 -0.30187 0.00000 0.00000 0.00040 0.00040 -0.30147 D78 -2.37649 0.00000 0.00000 0.00048 0.00048 -2.37601 D79 1.78278 0.00000 0.00000 0.00047 0.00047 1.78325 D80 0.30175 0.00000 0.00000 -0.00004 -0.00004 0.30171 D81 2.37632 0.00000 0.00000 0.00000 0.00000 2.37632 D82 -1.78291 0.00000 0.00000 -0.00007 -0.00007 -1.78298 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005960 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-3.070534D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115420 -0.778501 -0.608481 2 6 0 -1.108371 -1.366422 0.358109 3 6 0 -1.107217 1.366368 0.357944 4 6 0 -2.115847 0.779152 -0.607439 5 1 0 -1.943060 -1.170734 -1.619804 6 1 0 -3.112918 -1.139999 -0.322987 7 1 0 -1.945935 1.172806 -1.618603 8 1 0 -3.112896 1.139681 -0.319151 9 6 0 0.716733 -0.692148 -0.870951 10 6 0 0.716459 0.691246 -0.871531 11 1 0 -0.969355 2.445247 0.305305 12 1 0 -0.971402 -2.445429 0.305685 13 6 0 -0.784717 0.705649 1.529066 14 1 0 -0.317505 1.245067 2.349112 15 6 0 -0.785513 -0.705787 1.529157 16 1 0 -0.319128 -1.245618 2.349405 17 8 0 1.780412 1.144097 -0.094970 18 8 0 1.780503 -1.143970 -0.093595 19 1 0 0.388845 -1.347194 -1.666453 20 1 0 0.388428 1.345316 -1.667792 21 6 0 2.578730 0.000341 0.173670 22 1 0 2.877109 0.000937 1.225746 23 1 0 3.467562 0.000034 -0.482043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514627 0.000000 3 C 2.559475 2.732790 0.000000 4 C 1.557653 2.559449 1.514635 0.000000 5 H 1.098330 2.155722 3.323704 2.203814 0.000000 6 H 1.098722 2.129170 3.281521 2.181331 1.746782 7 H 2.203785 3.325144 2.155841 1.098311 2.343542 8 H 2.181305 3.279841 2.128989 1.098726 2.897970 9 C 2.845600 2.301356 3.012385 3.202760 2.804341 10 C 3.201389 3.012643 2.300693 2.845949 3.331655 11 H 3.541330 3.814569 1.088925 2.218877 4.210638 12 H 2.218813 1.088928 3.814574 3.541395 2.505290 13 C 2.922769 2.401952 1.382781 2.518325 3.844211 14 H 4.009325 3.377787 2.145486 3.491748 4.922482 15 C 2.518618 1.382763 2.401887 2.922306 3.387042 16 H 3.491984 2.145404 3.377791 4.008842 4.289217 17 O 4.374653 3.853967 2.931371 3.946725 4.641962 18 O 3.946757 2.932424 3.852870 4.375383 4.024295 19 H 2.777420 2.518110 3.701324 3.452005 2.339038 20 H 3.449927 3.701109 2.518135 2.777820 3.430547 21 C 4.822178 3.936594 3.935249 4.822419 5.003454 22 H 5.375618 4.301921 4.300272 5.375481 5.718742 23 H 5.638422 4.848941 4.847788 5.638901 5.651552 6 7 8 9 10 6 H 0.000000 7 H 2.896470 0.000000 8 H 2.279683 1.746846 0.000000 9 C 3.894491 3.335691 4.280904 0.000000 10 C 4.280010 2.806841 3.894891 1.383395 0.000000 11 H 4.224169 2.504843 2.586352 3.750963 2.702486 12 H 2.585627 4.212390 4.222491 2.703380 3.751459 13 C 3.501005 3.387401 3.004115 3.157256 2.831360 14 H 4.543455 4.289495 3.865869 3.897597 3.427586 15 C 3.005959 3.845008 3.498386 2.831510 3.157677 16 H 3.867569 4.923450 4.540483 3.427831 3.898501 17 O 5.404976 4.025909 4.898443 2.259504 1.392881 18 O 4.898796 4.645367 5.404747 1.392850 2.259512 19 H 3.756352 3.435679 4.501329 1.081397 2.212345 20 H 4.499413 2.341245 3.757711 2.212239 1.081408 21 C 5.825967 5.005947 5.825425 2.244505 2.244515 22 H 6.291322 5.720608 6.289961 3.089293 3.089257 23 H 6.680396 5.654477 6.680401 2.863115 2.863223 11 12 13 14 15 11 H 0.000000 12 H 4.890677 0.000000 13 C 2.134920 3.385381 0.000000 14 H 2.458147 4.268834 1.087076 0.000000 15 C 3.385355 2.134900 1.411436 2.167300 0.000000 16 H 4.268914 2.458007 2.167296 2.490686 1.087078 17 O 3.068295 4.540672 3.067510 3.222575 3.555817 18 O 4.539088 3.070211 3.554499 4.009483 3.067534 19 H 4.484992 2.635473 3.975267 4.831513 3.464455 20 H 2.635628 4.484808 3.464873 4.079695 3.975632 21 C 4.310893 4.313079 3.694229 3.830153 3.695145 22 H 4.649425 4.652124 3.741335 3.607682 3.742502 23 H 5.126912 5.128860 4.756504 4.887974 4.757285 16 17 18 19 20 16 H 0.000000 17 O 4.011705 0.000000 18 O 3.222891 2.288068 0.000000 19 H 4.079051 3.257691 2.109951 0.000000 20 H 4.832333 2.109947 3.257686 2.692511 0.000000 21 C 3.831946 1.420442 1.420579 3.161882 3.161860 22 H 3.610047 2.062486 2.062527 4.046447 4.046412 23 H 4.889557 2.074893 2.075044 3.563194 3.563264 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104528 1.806981 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 -2.082595 -0.778091 -0.708155 2 6 0 -1.103470 -1.366488 0.286430 3 6 0 -1.102159 1.366302 0.287453 4 6 0 -2.082964 0.779561 -0.706467 5 1 0 -1.881571 -1.169911 -1.714334 6 1 0 -3.087827 -1.139643 -0.451292 7 1 0 -1.884347 1.173629 -1.712225 8 1 0 -3.087787 1.140036 -0.446493 9 6 0 0.755881 -0.691820 -0.889953 10 6 0 0.755700 0.691574 -0.889956 11 1 0 -0.962796 2.445194 0.239212 12 1 0 -0.965126 -2.445482 0.237465 13 6 0 -0.813126 0.705068 1.466992 14 1 0 -0.369390 1.244109 2.300220 15 6 0 -0.814003 -0.706368 1.466464 16 1 0 -0.371159 -1.246576 2.299412 17 8 0 1.797168 1.144026 -0.083265 18 8 0 1.797092 -1.144042 -0.082855 19 1 0 0.450709 -1.346509 -1.694733 20 1 0 0.450480 1.346002 -1.694945 21 6 0 2.587461 0.000102 0.207482 22 1 0 2.855805 0.000236 1.267617 23 1 0 3.494579 0.000011 -0.422692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534581 0.9990817 0.9274501 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 649.1501931995 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000012 0.000081 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586504 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.000001922 -0.000003990 -0.000002718 2 6 0.000000525 0.000002719 -0.000002387 3 6 -0.000001546 -0.000001277 0.000002828 4 6 -0.000000842 0.000002283 0.000003067 5 1 -0.000002089 -0.000002091 -0.000000518 6 1 0.000000515 -0.000001221 -0.000000104 7 1 0.000005517 -0.000000935 -0.000000741 8 1 0.000000698 0.000004227 -0.000007038 9 6 0.000006078 -0.000015331 0.000011513 10 6 -0.000004937 -0.000004411 -0.000004992 11 1 -0.000001959 0.000000323 -0.000000427 12 1 -0.000000101 -0.000000077 -0.000000307 13 6 -0.000000743 -0.000000995 0.000000867 14 1 -0.000000378 -0.000000127 -0.000000518 15 6 -0.000005511 -0.000000003 0.000002353 16 1 0.000000883 0.000000273 -0.000001036 17 8 -0.000009299 0.000036221 0.000002657 18 8 0.000007401 0.000025490 -0.000010359 19 1 0.000000949 0.000002652 -0.000002383 20 1 0.000001678 0.000000085 -0.000000100 21 6 0.000001978 -0.000034263 0.000008754 22 1 -0.000000172 -0.000000196 0.000001476 23 1 -0.000000566 -0.000009355 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036221 RMS 0.000007871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029212 RMS 0.000003807 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03719 0.00060 0.00207 0.00373 0.00457 Eigenvalues --- 0.01344 0.01408 0.01499 0.01601 0.02309 Eigenvalues --- 0.02450 0.02550 0.02732 0.03200 0.03554 Eigenvalues --- 0.03630 0.04080 0.04357 0.04683 0.05053 Eigenvalues --- 0.05198 0.05457 0.06098 0.07206 0.07450 Eigenvalues --- 0.07508 0.07955 0.08524 0.09037 0.09533 Eigenvalues --- 0.10228 0.10417 0.10660 0.11591 0.11809 Eigenvalues --- 0.11872 0.12693 0.14570 0.18695 0.18893 Eigenvalues --- 0.24915 0.25492 0.25832 0.25898 0.28648 Eigenvalues --- 0.29343 0.29887 0.30413 0.31511 0.31914 Eigenvalues --- 0.31953 0.32804 0.34018 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38153 0.38794 0.39453 Eigenvalues --- 0.41542 0.41623 0.43845 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.56287 0.56260 0.17772 -0.17680 -0.15677 D69 R14 D60 D64 D53 1 0.15504 -0.11925 0.11646 -0.11491 -0.11484 RFO step: Lambda0=3.900317569D-13 Lambda=-6.60057021D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076024 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R2 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R3 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07553 R4 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34893 0.00000 0.00000 -0.00061 -0.00061 4.34832 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R9 4.34768 0.00000 0.00000 0.00064 0.00064 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R12 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R15 2.63211 -0.00001 0.00000 0.00002 0.00002 2.63212 R16 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R17 2.63216 0.00001 0.00000 -0.00004 -0.00004 2.63212 R18 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68425 0.00003 0.00000 0.00015 0.00015 2.68439 R23 2.68450 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A2 1.92267 0.00000 0.00000 0.00007 0.00007 1.92274 A3 1.88609 0.00000 0.00000 -0.00012 -0.00012 1.88597 A4 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A5 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A6 1.83820 0.00000 0.00000 0.00004 0.00004 1.83825 A7 1.64360 0.00000 0.00000 0.00034 0.00034 1.64394 A8 2.02365 0.00000 0.00000 0.00003 0.00003 2.02369 A9 2.10627 0.00000 0.00000 -0.00020 -0.00021 2.10607 A10 1.73641 0.00000 0.00000 -0.00015 -0.00015 1.73626 A11 1.69828 0.00000 0.00000 0.00021 0.00021 1.69849 A12 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A13 1.64434 0.00000 0.00000 -0.00041 -0.00041 1.64394 A14 2.02374 0.00000 0.00000 -0.00006 -0.00006 2.02368 A15 2.10583 0.00000 0.00000 0.00024 0.00024 2.10607 A16 1.73610 0.00000 0.00000 0.00017 0.00017 1.73626 A17 1.69866 0.00000 0.00000 -0.00017 -0.00017 1.69849 A18 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A19 1.96919 0.00000 0.00000 -0.00001 -0.00002 1.96917 A20 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90557 0.00000 0.00000 0.00005 0.00005 1.90562 A22 1.92284 0.00000 0.00000 -0.00011 -0.00011 1.92274 A23 1.88583 0.00000 0.00000 0.00014 0.00014 1.88597 A24 1.83832 0.00000 0.00000 -0.00007 -0.00007 1.83825 A25 1.86822 0.00000 0.00000 0.00016 0.00016 1.86838 A26 1.78501 0.00000 0.00000 -0.00018 -0.00018 1.78483 A27 1.54572 0.00000 0.00000 0.00033 0.00033 1.54605 A28 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A29 2.22103 0.00000 0.00000 -0.00014 -0.00014 2.22089 A30 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A31 1.86855 0.00000 0.00000 -0.00017 -0.00017 1.86838 A32 1.78456 0.00000 0.00000 0.00028 0.00028 1.78484 A33 1.54635 0.00000 0.00000 -0.00030 -0.00030 1.54605 A34 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A35 2.22081 0.00000 0.00000 0.00007 0.00007 2.22089 A36 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A37 2.09674 0.00000 0.00000 -0.00006 -0.00006 2.09668 A38 2.06888 0.00000 0.00000 0.00006 0.00005 2.06893 A39 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A40 2.06899 0.00000 0.00000 -0.00006 -0.00006 2.06893 A41 2.09663 0.00000 0.00000 0.00005 0.00005 2.09668 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84726 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A44 1.84714 0.00001 0.00000 0.00007 0.00007 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A47 1.91794 0.00001 0.00000 0.00001 0.00001 1.91795 A48 1.91214 0.00000 0.00000 0.00006 0.00006 1.91220 A49 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.21451 0.00000 0.00000 0.00109 0.00109 -1.21342 D2 -3.00641 0.00000 0.00000 0.00108 0.00108 -3.00533 D3 0.54898 0.00000 0.00000 0.00151 0.00151 0.55048 D4 0.96040 0.00000 0.00000 0.00113 0.00113 0.96153 D5 -0.83150 0.00000 0.00000 0.00112 0.00112 -0.83038 D6 2.72389 0.00000 0.00000 0.00155 0.00155 2.72543 D7 2.96005 0.00000 0.00000 0.00115 0.00115 2.96121 D8 1.16815 0.00000 0.00000 0.00114 0.00114 1.16929 D9 -1.55965 0.00000 0.00000 0.00157 0.00157 -1.55808 D10 0.00197 0.00000 0.00000 -0.00198 -0.00198 -0.00001 D11 2.16944 0.00000 0.00000 -0.00213 -0.00213 2.16731 D12 -2.09514 0.00000 0.00000 -0.00219 -0.00219 -2.09733 D13 -2.16526 0.00000 0.00000 -0.00207 -0.00207 -2.16733 D14 0.00221 0.00000 0.00000 -0.00222 -0.00222 -0.00001 D15 2.02081 0.00000 0.00000 -0.00227 -0.00227 2.01854 D16 2.09943 0.00000 0.00000 -0.00212 -0.00212 2.09731 D17 -2.01629 0.00000 0.00000 -0.00227 -0.00227 -2.01856 D18 0.00231 0.00000 0.00000 -0.00232 -0.00232 -0.00001 D19 1.12648 0.00000 0.00000 0.00059 0.00059 1.12707 D20 3.12447 0.00000 0.00000 0.00056 0.00056 3.12503 D21 -1.12032 0.00000 0.00000 0.00058 0.00058 -1.11974 D22 -3.11132 0.00000 0.00000 0.00068 0.00068 -3.11064 D23 -1.11333 0.00000 0.00000 0.00065 0.00065 -1.11269 D24 0.92506 0.00000 0.00000 0.00067 0.00067 0.92573 D25 -0.99720 0.00000 0.00000 0.00070 0.00070 -0.99650 D26 1.00079 0.00000 0.00000 0.00067 0.00067 1.00146 D27 3.03918 0.00000 0.00000 0.00069 0.00069 3.03988 D28 -0.58069 0.00000 0.00000 -0.00027 -0.00027 -0.58096 D29 2.81043 0.00000 0.00000 -0.00025 -0.00025 2.81018 D30 1.15213 0.00000 0.00000 0.00021 0.00021 1.15235 D31 -1.73993 0.00000 0.00000 0.00023 0.00023 -1.73970 D32 2.98707 0.00000 0.00000 0.00017 0.00017 2.98724 D33 0.09501 0.00000 0.00000 0.00019 0.00019 0.09520 D34 1.21229 0.00000 0.00000 0.00114 0.00114 1.21343 D35 -0.96275 0.00000 0.00000 0.00122 0.00122 -0.96152 D36 -2.96248 0.00000 0.00000 0.00129 0.00129 -2.96119 D37 3.00424 0.00000 0.00000 0.00110 0.00110 3.00535 D38 0.82921 0.00000 0.00000 0.00119 0.00119 0.83040 D39 -1.17053 0.00000 0.00000 0.00125 0.00125 -1.16928 D40 -0.55201 0.00000 0.00000 0.00154 0.00154 -0.55047 D41 -2.72705 0.00000 0.00000 0.00163 0.00163 -2.72542 D42 1.55640 0.00000 0.00000 0.00169 0.00169 1.55810 D43 -1.12760 0.00000 0.00000 0.00055 0.00055 -1.12705 D44 -3.12547 0.00000 0.00000 0.00046 0.00046 -3.12501 D45 1.11928 0.00000 0.00000 0.00048 0.00048 1.11976 D46 3.10999 0.00000 0.00000 0.00067 0.00067 3.11067 D47 1.11213 0.00000 0.00000 0.00058 0.00058 1.11271 D48 -0.92631 0.00000 0.00000 0.00060 0.00060 -0.92571 D49 0.99584 0.00000 0.00000 0.00069 0.00069 0.99652 D50 -1.00203 0.00000 0.00000 0.00060 0.00060 -1.00144 D51 -3.04047 0.00000 0.00000 0.00062 0.00062 -3.03985 D52 -2.80983 0.00000 0.00000 -0.00035 -0.00035 -2.81018 D53 0.58126 0.00000 0.00000 -0.00030 -0.00030 0.58096 D54 1.73952 0.00000 0.00000 0.00018 0.00018 1.73970 D55 -1.15257 0.00000 0.00000 0.00023 0.00023 -1.15234 D56 -0.09529 0.00000 0.00000 0.00009 0.00009 -0.09520 D57 -2.98738 0.00000 0.00000 0.00014 0.00014 -2.98724 D58 0.00080 0.00000 0.00000 -0.00081 -0.00081 -0.00001 D59 1.91849 0.00000 0.00000 -0.00056 -0.00056 1.91793 D60 -1.77256 0.00000 0.00000 -0.00030 -0.00030 -1.77286 D61 -1.91728 0.00000 0.00000 -0.00067 -0.00067 -1.91795 D62 0.00042 0.00000 0.00000 -0.00042 -0.00042 -0.00001 D63 2.59255 0.00000 0.00000 -0.00016 -0.00016 2.59239 D64 1.77314 0.00000 0.00000 -0.00030 -0.00030 1.77284 D65 -2.59235 0.00000 0.00000 -0.00005 -0.00005 -2.59240 D66 -0.00022 0.00000 0.00000 0.00021 0.00021 0.00000 D67 -2.16097 0.00000 0.00000 0.00033 0.00033 -2.16064 D68 -0.18758 0.00000 0.00000 0.00042 0.00042 -0.18716 D69 2.47170 0.00000 0.00000 0.00005 0.00005 2.47175 D70 2.16048 0.00000 0.00000 0.00018 0.00018 2.16066 D71 0.18694 0.00000 0.00000 0.00023 0.00023 0.18717 D72 -2.47172 0.00000 0.00000 -0.00002 -0.00002 -2.47174 D73 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D74 2.89331 0.00000 0.00000 -0.00033 -0.00033 2.89298 D75 -2.89273 0.00000 0.00000 -0.00026 -0.00026 -2.89299 D76 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D77 -0.30147 0.00000 0.00000 0.00004 0.00004 -0.30144 D78 -2.37601 0.00000 0.00000 -0.00002 -0.00002 -2.37603 D79 1.78325 -0.00001 0.00000 0.00000 0.00000 1.78325 D80 0.30171 0.00000 0.00000 -0.00028 -0.00028 0.30143 D81 2.37632 0.00000 0.00000 -0.00029 -0.00029 2.37603 D82 -1.78298 0.00000 0.00000 -0.00027 -0.00027 -1.78325 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003720 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-3.300265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115662 -0.778717 -0.607963 2 6 0 -1.107874 -1.366345 0.358040 3 6 0 -1.107735 1.366439 0.358083 4 6 0 -2.115576 0.778944 -0.607945 5 1 0 -1.944493 -1.171651 -1.619206 6 1 0 -3.112961 -1.139711 -0.321135 7 1 0 -1.944353 1.171885 -1.619176 8 1 0 -3.112840 1.140040 -0.321119 9 6 0 0.716533 -0.691728 -0.871260 10 6 0 0.716612 0.691672 -0.871227 11 1 0 -0.970277 2.445379 0.305576 12 1 0 -0.970524 -2.445297 0.305497 13 6 0 -0.785096 0.705729 1.529161 14 1 0 -0.318245 1.245317 2.349303 15 6 0 -0.785166 -0.705705 1.529138 16 1 0 -0.318368 -1.245367 2.349262 17 8 0 1.780546 1.143939 -0.094338 18 8 0 1.780420 -1.144156 -0.094400 19 1 0 0.388511 -1.346218 -1.667173 20 1 0 0.388669 1.346240 -1.667108 21 6 0 2.578732 -0.000158 0.173651 22 1 0 2.877043 -0.000203 1.225747 23 1 0 3.467603 -0.000188 -0.482008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559464 2.732785 0.000000 4 C 1.557661 2.559464 1.514630 0.000000 5 H 1.098321 2.155769 3.324416 2.203801 0.000000 6 H 1.098724 2.129088 3.280710 2.181347 1.746805 7 H 2.203802 3.324409 2.155768 1.098321 2.343536 8 H 2.181347 3.280719 2.129089 1.098724 2.897237 9 C 2.845736 2.301032 3.012523 3.202039 2.805495 10 C 3.202050 3.012520 2.301034 2.845738 3.333605 11 H 3.541363 3.814568 1.088927 2.218836 4.211506 12 H 2.218837 1.088927 3.814567 3.541362 2.505049 13 C 2.922548 2.401917 1.382772 2.518484 3.844604 14 H 4.009095 3.377784 2.145442 3.491879 4.922955 15 C 2.518482 1.382772 2.401917 2.922550 3.387214 16 H 3.491878 2.145442 3.377784 4.009098 4.289342 17 O 4.375025 3.853458 2.931955 3.946743 4.643607 18 O 3.946738 2.931947 3.853476 4.375023 4.025017 19 H 2.777564 2.518146 3.701206 3.450903 2.340017 20 H 3.450927 3.701214 2.518141 2.777570 3.433032 21 C 4.822282 3.935928 3.935943 4.822284 5.004627 22 H 5.375470 4.301026 4.301047 5.375476 5.719550 23 H 5.638689 4.848407 4.848417 5.638688 5.652992 6 7 8 9 10 6 H 0.000000 7 H 2.897246 0.000000 8 H 2.279752 1.746805 0.000000 9 C 3.894657 3.333578 4.280435 0.000000 10 C 4.280443 2.805489 3.894657 1.383400 0.000000 11 H 4.223356 2.505051 2.585968 3.751228 2.702951 12 H 2.585973 4.211497 4.223364 2.702947 3.751224 13 C 3.499744 3.387213 3.005089 3.157499 2.831464 14 H 4.542031 4.289341 3.866782 3.898069 3.427720 15 C 3.005080 3.844599 3.499757 2.831467 3.157491 16 H 3.866773 4.922950 4.542046 3.427725 3.898057 17 O 5.404897 4.025020 4.898640 2.259514 1.392859 18 O 4.898633 4.643589 5.404901 1.392860 2.259516 19 H 3.756963 3.432987 4.500311 1.081403 2.212279 20 H 4.500335 2.340019 3.756963 2.212279 1.081403 21 C 5.825699 5.004619 5.825705 2.244526 2.244524 22 H 6.290586 5.719549 6.290600 3.089248 3.089248 23 H 6.680435 5.652979 6.680437 2.863238 2.863235 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.134909 3.385366 0.000000 14 H 2.458071 4.268869 1.087078 0.000000 15 C 3.385366 2.134909 1.411434 2.167297 0.000000 16 H 4.268869 2.458072 2.167297 2.490684 1.087078 17 O 3.069317 4.539919 3.067621 3.222822 3.555241 18 O 4.539942 3.069296 3.555264 4.010694 3.067629 19 H 4.484891 2.635598 3.975474 4.831940 3.464705 20 H 2.635588 4.484900 3.464696 4.079396 3.975470 21 C 4.312020 4.311995 3.694729 3.831076 3.694719 22 H 4.650748 4.650711 3.741879 3.608817 3.741864 23 H 5.127949 5.127932 4.756949 4.888788 4.756943 16 17 18 19 20 16 H 0.000000 17 O 4.010661 0.000000 18 O 3.222831 2.288095 0.000000 19 H 4.079412 3.257676 2.109942 0.000000 20 H 4.831931 2.109941 3.257676 2.692458 0.000000 21 C 3.831059 1.420520 1.420523 3.161895 3.161892 22 H 3.608790 2.062521 2.062523 4.046423 4.046421 23 H 4.888776 2.074964 2.074967 3.563316 3.563308 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806983 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 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534246 0.9990710 0.9274449 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 649.1478593026 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000007 -0.000056 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000000398 -0.000000075 -0.000001045 2 6 -0.000000262 0.000000050 -0.000000639 3 6 -0.000000113 -0.000000008 -0.000000460 4 6 0.000000290 0.000000083 -0.000001024 5 1 0.000000906 -0.000000031 -0.000000958 6 1 0.000000147 -0.000000027 -0.000001638 7 1 0.000000952 -0.000000011 -0.000000947 8 1 0.000000196 0.000000048 -0.000001651 9 6 0.000000687 -0.000000513 0.000000947 10 6 0.000000222 0.000000323 0.000000281 11 1 -0.000000185 -0.000000005 -0.000000391 12 1 -0.000000196 -0.000000013 -0.000000422 13 6 -0.000000925 -0.000000043 -0.000000131 14 1 -0.000001327 -0.000000012 -0.000000054 15 6 -0.000000984 0.000000039 -0.000000188 16 1 -0.000001273 -0.000000004 -0.000000047 17 8 -0.000000221 0.000000759 0.000001137 18 8 0.000000374 0.000000658 0.000001054 19 1 0.000000985 -0.000000009 0.000000294 20 1 0.000000934 -0.000000056 0.000000329 21 6 -0.000000178 -0.000000899 0.000001757 22 1 -0.000000669 -0.000000038 0.000001747 23 1 0.000000241 -0.000000217 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000728 RMS 0.000000099 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03702 0.00061 0.00205 0.00372 0.00452 Eigenvalues --- 0.01343 0.01402 0.01499 0.01596 0.02306 Eigenvalues --- 0.02447 0.02549 0.02712 0.03203 0.03554 Eigenvalues --- 0.03624 0.04080 0.04357 0.04669 0.05039 Eigenvalues --- 0.05198 0.05456 0.06052 0.07207 0.07450 Eigenvalues --- 0.07508 0.07954 0.08524 0.09037 0.09528 Eigenvalues --- 0.10291 0.10410 0.10660 0.11626 0.11809 Eigenvalues --- 0.11874 0.12694 0.14570 0.18705 0.18890 Eigenvalues --- 0.25247 0.25499 0.25834 0.25904 0.28649 Eigenvalues --- 0.29396 0.29889 0.30413 0.31511 0.31915 Eigenvalues --- 0.31950 0.32805 0.34019 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38166 0.38794 0.39465 Eigenvalues --- 0.41543 0.41627 0.43845 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.56297 0.56186 0.17846 -0.17703 -0.15721 D69 R14 D60 D53 D64 1 0.15517 -0.11905 0.11637 -0.11473 -0.11433 RFO step: Lambda0=2.236648367D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34832 0.00000 0.00000 0.00001 0.00001 4.34833 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R15 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A3 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A7 1.64394 0.00000 0.00000 0.00000 0.00000 1.64393 A8 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A9 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A10 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A11 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A12 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A13 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A14 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A15 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A16 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A17 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A18 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A26 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A27 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A28 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A29 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A32 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A33 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A34 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A35 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A36 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A37 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A38 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A39 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A40 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A41 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.21342 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D2 -3.00533 0.00000 0.00000 -0.00001 -0.00001 -3.00534 D3 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55047 D4 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D5 -0.83038 0.00000 0.00000 -0.00001 -0.00001 -0.83039 D6 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72542 D7 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D8 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D9 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D12 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D13 -2.16733 0.00000 0.00000 0.00001 0.00001 -2.16731 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D16 2.09731 0.00000 0.00000 0.00002 0.00002 2.09732 D17 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D20 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D21 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D22 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D23 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D24 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D25 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D26 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D27 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D28 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D29 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D30 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D31 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D32 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D33 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D34 1.21343 0.00000 0.00000 -0.00001 -0.00001 1.21342 D35 -0.96152 0.00000 0.00000 0.00000 0.00000 -0.96153 D36 -2.96119 0.00000 0.00000 0.00000 0.00000 -2.96120 D37 3.00535 0.00000 0.00000 -0.00001 -0.00001 3.00534 D38 0.83040 0.00000 0.00000 -0.00001 -0.00001 0.83039 D39 -1.16928 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D40 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D41 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D42 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D43 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D44 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D45 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D46 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D47 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D48 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D49 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D50 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D51 -3.03985 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D52 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D53 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D54 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D55 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15235 D56 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D57 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D58 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D59 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 D60 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D61 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D64 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D65 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D68 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D69 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D70 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D71 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D72 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D75 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D78 -2.37603 0.00000 0.00000 0.00000 0.00000 -2.37603 D79 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D80 0.30143 0.00000 0.00000 0.00001 0.00001 0.30144 D81 2.37603 0.00000 0.00000 0.00001 0.00001 2.37604 D82 -1.78325 0.00000 0.00000 0.00001 0.00001 -1.78325 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-8.299455D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,9) 2.301 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,10) 2.301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3834 -DE/DX = 0.0 ! ! R15 R(9,18) 1.3929 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,20) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1648 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.0581 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9628 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1841 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3238 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.1906 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.9486 -DE/DX = 0.0 ! ! A9 A(1,2,15) 120.6688 -DE/DX = 0.0 ! ! A10 A(9,2,12) 99.4804 -DE/DX = 0.0 ! ! A11 A(9,2,15) 97.3165 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.0005 -DE/DX = 0.0 ! ! A13 A(4,3,10) 94.1906 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.9486 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.669 -DE/DX = 0.0 ! ! A16 A(10,3,11) 99.4805 -DE/DX = 0.0 ! ! A17 A(10,3,13) 97.3162 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.0005 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8254 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9628 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1841 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1648 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.0581 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3238 -DE/DX = 0.0 ! ! A25 A(2,9,10) 107.0504 -DE/DX = 0.0 ! ! A26 A(2,9,18) 102.2632 -DE/DX = 0.0 ! ! A27 A(2,9,19) 88.5824 -DE/DX = 0.0 ! ! A28 A(10,9,18) 108.9512 -DE/DX = 0.0 ! ! A29 A(10,9,19) 127.2475 -DE/DX = 0.0 ! ! A30 A(18,9,19) 116.4617 -DE/DX = 0.0 ! ! A31 A(3,10,9) 107.0504 -DE/DX = 0.0 ! ! A32 A(3,10,17) 102.2636 -DE/DX = 0.0 ! ! A33 A(3,10,20) 88.582 -DE/DX = 0.0 ! ! A34 A(9,10,17) 108.9511 -DE/DX = 0.0 ! ! A35 A(9,10,20) 127.2475 -DE/DX = 0.0 ! ! A36 A(17,10,20) 116.4617 -DE/DX = 0.0 ! ! A37 A(3,13,14) 120.1309 -DE/DX = 0.0 ! ! A38 A(3,13,15) 118.5412 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.7621 -DE/DX = 0.0 ! ! A40 A(2,15,13) 118.5412 -DE/DX = 0.0 ! ! A41 A(2,15,16) 120.131 -DE/DX = 0.0 ! ! A42 A(13,15,16) 119.7621 -DE/DX = 0.0 ! ! A43 A(10,17,21) 105.8376 -DE/DX = 0.0 ! ! A44 A(9,18,21) 105.8375 -DE/DX = 0.0 ! ! A45 A(17,21,18) 107.2923 -DE/DX = 0.0 ! ! A46 A(17,21,22) 109.5611 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.8904 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.8904 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.5236 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -172.1929 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 31.5405 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.0918 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -47.5775 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 156.1559 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.6646 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 66.9953 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -89.2713 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.1775 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.1681 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1788 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0006 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6537 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.1668 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.655 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0007 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 64.5764 -DE/DX = 0.0 ! ! D20 D(1,2,9,18) 179.0509 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -64.1564 -DE/DX = 0.0 ! ! D22 D(12,2,9,10) -178.2268 -DE/DX = 0.0 ! ! D23 D(12,2,9,18) -63.7523 -DE/DX = 0.0 ! ! D24 D(12,2,9,19) 53.0405 -DE/DX = 0.0 ! ! D25 D(15,2,9,10) -57.0951 -DE/DX = 0.0 ! ! D26 D(15,2,9,18) 57.3794 -DE/DX = 0.0 ! ! D27 D(15,2,9,19) 174.1721 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -33.2867 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 161.0114 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 66.0245 -DE/DX = 0.0 ! ! D31 D(9,2,15,16) -99.6774 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 171.1564 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) 5.4545 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 69.5242 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -55.0912 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -169.6639 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 172.1937 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 47.5782 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -66.9945 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -31.5395 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) -156.155 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 89.2723 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -64.5751 -DE/DX = 0.0 ! ! D44 D(4,3,10,17) -179.0497 -DE/DX = 0.0 ! ! D45 D(4,3,10,20) 64.1576 -DE/DX = 0.0 ! ! D46 D(11,3,10,9) 178.2281 -DE/DX = 0.0 ! ! D47 D(11,3,10,17) 63.7535 -DE/DX = 0.0 ! ! D48 D(11,3,10,20) -53.0392 -DE/DX = 0.0 ! ! D49 D(13,3,10,9) 57.0965 -DE/DX = 0.0 ! ! D50 D(13,3,10,17) -57.3781 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) -174.1708 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -161.0117 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 33.2866 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 99.6773 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) -66.0244 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) -5.4545 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -171.1563 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) -0.0008 -DE/DX = 0.0 ! ! D59 D(2,9,10,17) 109.8893 -DE/DX = 0.0 ! ! D60 D(2,9,10,20) -101.5773 -DE/DX = 0.0 ! ! D61 D(18,9,10,3) -109.8905 -DE/DX = 0.0 ! ! D62 D(18,9,10,17) -0.0003 -DE/DX = 0.0 ! ! D63 D(18,9,10,20) 148.533 -DE/DX = 0.0 ! ! D64 D(19,9,10,3) 101.5763 -DE/DX = 0.0 ! ! D65 D(19,9,10,17) -148.5336 -DE/DX = 0.0 ! ! D66 D(19,9,10,20) -0.0003 -DE/DX = 0.0 ! ! D67 D(2,9,18,21) -123.7958 -DE/DX = 0.0 ! ! D68 D(10,9,18,21) -10.7234 -DE/DX = 0.0 ! ! D69 D(19,9,18,21) 141.6208 -DE/DX = 0.0 ! ! D70 D(3,10,17,21) 123.7965 -DE/DX = 0.0 ! ! D71 D(9,10,17,21) 10.724 -DE/DX = 0.0 ! ! D72 D(20,10,17,21) -141.6203 -DE/DX = 0.0 ! ! D73 D(3,13,15,2) -0.0002 -DE/DX = 0.0 ! ! D74 D(3,13,15,16) 165.7558 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) -165.756 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D77 D(10,17,21,18) -17.271 -DE/DX = 0.0 ! ! D78 D(10,17,21,22) -136.1366 -DE/DX = 0.0 ! ! D79 D(10,17,21,23) 102.1728 -DE/DX = 0.0 ! ! D80 D(9,18,21,17) 17.2708 -DE/DX = 0.0 ! ! D81 D(9,18,21,22) 136.1364 -DE/DX = 0.0 ! ! D82 D(9,18,21,23) -102.173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115662 -0.778717 -0.607963 2 6 0 -1.107874 -1.366345 0.358040 3 6 0 -1.107735 1.366439 0.358083 4 6 0 -2.115576 0.778944 -0.607945 5 1 0 -1.944493 -1.171651 -1.619206 6 1 0 -3.112961 -1.139711 -0.321135 7 1 0 -1.944353 1.171885 -1.619176 8 1 0 -3.112840 1.140040 -0.321119 9 6 0 0.716533 -0.691728 -0.871260 10 6 0 0.716612 0.691672 -0.871227 11 1 0 -0.970277 2.445379 0.305576 12 1 0 -0.970524 -2.445297 0.305497 13 6 0 -0.785096 0.705729 1.529161 14 1 0 -0.318245 1.245317 2.349303 15 6 0 -0.785166 -0.705705 1.529138 16 1 0 -0.318368 -1.245367 2.349262 17 8 0 1.780546 1.143939 -0.094338 18 8 0 1.780420 -1.144156 -0.094400 19 1 0 0.388511 -1.346218 -1.667173 20 1 0 0.388669 1.346240 -1.667108 21 6 0 2.578732 -0.000158 0.173651 22 1 0 2.877043 -0.000203 1.225747 23 1 0 3.467603 -0.000188 -0.482008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559464 2.732785 0.000000 4 C 1.557661 2.559464 1.514630 0.000000 5 H 1.098321 2.155769 3.324416 2.203801 0.000000 6 H 1.098724 2.129088 3.280710 2.181347 1.746805 7 H 2.203802 3.324409 2.155768 1.098321 2.343536 8 H 2.181347 3.280719 2.129089 1.098724 2.897237 9 C 2.845736 2.301032 3.012523 3.202039 2.805495 10 C 3.202050 3.012520 2.301034 2.845738 3.333605 11 H 3.541363 3.814568 1.088927 2.218836 4.211506 12 H 2.218837 1.088927 3.814567 3.541362 2.505049 13 C 2.922548 2.401917 1.382772 2.518484 3.844604 14 H 4.009095 3.377784 2.145442 3.491879 4.922955 15 C 2.518482 1.382772 2.401917 2.922550 3.387214 16 H 3.491878 2.145442 3.377784 4.009098 4.289342 17 O 4.375025 3.853458 2.931955 3.946743 4.643607 18 O 3.946738 2.931947 3.853476 4.375023 4.025017 19 H 2.777564 2.518146 3.701206 3.450903 2.340017 20 H 3.450927 3.701214 2.518141 2.777570 3.433032 21 C 4.822282 3.935928 3.935943 4.822284 5.004627 22 H 5.375470 4.301026 4.301047 5.375476 5.719550 23 H 5.638689 4.848407 4.848417 5.638688 5.652992 6 7 8 9 10 6 H 0.000000 7 H 2.897246 0.000000 8 H 2.279752 1.746805 0.000000 9 C 3.894657 3.333578 4.280435 0.000000 10 C 4.280443 2.805489 3.894657 1.383400 0.000000 11 H 4.223356 2.505051 2.585968 3.751228 2.702951 12 H 2.585973 4.211497 4.223364 2.702947 3.751224 13 C 3.499744 3.387213 3.005089 3.157499 2.831464 14 H 4.542031 4.289341 3.866782 3.898069 3.427720 15 C 3.005080 3.844599 3.499757 2.831467 3.157491 16 H 3.866773 4.922950 4.542046 3.427725 3.898057 17 O 5.404897 4.025020 4.898640 2.259514 1.392859 18 O 4.898633 4.643589 5.404901 1.392860 2.259516 19 H 3.756963 3.432987 4.500311 1.081403 2.212279 20 H 4.500335 2.340019 3.756963 2.212279 1.081403 21 C 5.825699 5.004619 5.825705 2.244526 2.244524 22 H 6.290586 5.719549 6.290600 3.089248 3.089248 23 H 6.680435 5.652979 6.680437 2.863238 2.863235 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.134909 3.385366 0.000000 14 H 2.458071 4.268869 1.087078 0.000000 15 C 3.385366 2.134909 1.411434 2.167297 0.000000 16 H 4.268869 2.458072 2.167297 2.490684 1.087078 17 O 3.069317 4.539919 3.067621 3.222822 3.555241 18 O 4.539942 3.069296 3.555264 4.010694 3.067629 19 H 4.484891 2.635598 3.975474 4.831940 3.464705 20 H 2.635588 4.484900 3.464696 4.079396 3.975470 21 C 4.312020 4.311995 3.694729 3.831076 3.694719 22 H 4.650748 4.650711 3.741879 3.608817 3.741864 23 H 5.127949 5.127932 4.756949 4.888788 4.756943 16 17 18 19 20 16 H 0.000000 17 O 4.010661 0.000000 18 O 3.222831 2.288095 0.000000 19 H 4.079412 3.257676 2.109942 0.000000 20 H 4.831931 2.109941 3.257676 2.692458 0.000000 21 C 3.831059 1.420520 1.420523 3.161895 3.161892 22 H 3.608790 2.062521 2.062523 4.046423 4.046421 23 H 4.888776 2.074964 2.074967 3.563316 3.563308 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806983 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 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534246 0.9990710 0.9274449 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00007 0.00005 2 2S -0.00011 0.00008 -0.00005 -0.00009 0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00013 0.00014 4 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 0.00002 6 3S 0.00081 -0.00051 0.00003 0.00021 0.00052 7 3PX 0.00042 -0.00021 0.00022 0.00031 -0.00031 8 3PY 0.00016 0.00006 0.00017 -0.00004 0.00019 9 3PZ 0.00012 -0.00012 0.00006 -0.00029 0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 11 4YY -0.00002 0.00002 -0.00003 -0.00005 0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 0.00003 13 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S 0.00010 -0.00009 0.00008 -0.00040 0.00093 18 2PX -0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00085 0.00059 -0.00054 0.00143 -0.00418 22 3PX 0.00003 -0.00014 -0.00018 0.00077 -0.00116 23 3PY -0.00036 0.00022 -0.00038 0.00028 -0.00133 24 3PZ 0.00014 -0.00029 -0.00029 -0.00005 -0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ -0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00011 -0.00009 0.00008 -0.00040 -0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00002 0.00003 0.00002 -0.00002 -0.00005 36 3S 0.00090 0.00053 -0.00054 0.00143 0.00418 37 3PX -0.00004 -0.00014 -0.00018 0.00077 0.00116 38 3PY -0.00038 -0.00019 0.00038 -0.00028 -0.00133 39 3PZ -0.00016 -0.00028 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 47 2S 0.00011 0.00007 -0.00005 -0.00009 -0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 49 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 51 3S -0.00085 -0.00045 0.00003 0.00021 -0.00052 52 3PX -0.00043 -0.00018 0.00022 0.00031 0.00031 53 3PY 0.00015 -0.00008 -0.00017 0.00004 0.00019 54 3PZ -0.00013 -0.00011 0.00006 -0.00029 -0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 -0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 -0.00005 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 59 4XZ -0.00002 -0.00002 0.00002 -0.00002 -0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 H 1S -0.00006 0.00003 -0.00002 -0.00003 0.00004 62 2S 0.00002 -0.00001 0.00007 -0.00036 0.00027 63 6 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 64 2S 0.00010 -0.00002 0.00011 0.00031 -0.00036 65 7 H 1S 0.00006 0.00003 -0.00002 -0.00003 -0.00004 66 2S -0.00002 -0.00001 0.00007 -0.00036 -0.00027 67 8 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 68 2S -0.00010 -0.00002 0.00011 0.00031 0.00036 69 9 C 1S -0.00001 0.00000 -0.00012 0.70209 -0.70232 70 2S -0.00015 0.00025 -0.00037 0.03460 -0.03562 71 2PX -0.00021 0.00015 0.00006 0.00042 -0.00032 72 2PY 0.00008 -0.00013 -0.00013 -0.00028 -0.00007 73 2PZ -0.00017 0.00015 0.00003 0.00052 -0.00061 74 3S 0.00158 -0.00137 0.00100 -0.00727 0.01891 75 3PX 0.00105 -0.00041 0.00084 0.00005 -0.00001 76 3PY -0.00045 0.00051 0.00051 0.00055 0.00447 77 3PZ 0.00096 -0.00040 0.00071 -0.00060 0.00249 78 4XX -0.00008 0.00006 0.00012 -0.00638 0.00611 79 4YY -0.00014 -0.00001 -0.00003 -0.00643 0.00590 80 4ZZ -0.00007 0.00000 -0.00006 -0.00635 0.00607 81 4XY 0.00003 -0.00007 0.00004 -0.00009 -0.00004 82 4XZ -0.00006 0.00004 0.00017 0.00020 -0.00020 83 4YZ 0.00003 -0.00007 -0.00001 0.00008 -0.00001 84 10 C 1S 0.00001 0.00000 -0.00012 0.70198 0.70243 85 2S 0.00017 0.00024 -0.00037 0.03460 0.03562 86 2PX 0.00022 0.00013 0.00006 0.00042 0.00032 87 2PY 0.00009 0.00012 0.00013 0.00028 -0.00007 88 2PZ 0.00018 0.00013 0.00003 0.00052 0.00061 89 3S -0.00168 -0.00125 0.00100 -0.00727 -0.01891 90 3PX -0.00108 -0.00033 0.00084 0.00005 0.00002 91 3PY -0.00049 -0.00047 -0.00051 -0.00055 0.00447 92 3PZ -0.00098 -0.00033 0.00071 -0.00060 -0.00249 93 4XX 0.00009 0.00005 0.00012 -0.00638 -0.00611 94 4YY 0.00014 -0.00002 -0.00003 -0.00643 -0.00590 95 4ZZ 0.00006 -0.00001 -0.00006 -0.00634 -0.00607 96 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00004 97 4XZ 0.00006 0.00004 0.00017 0.00020 0.00020 98 4YZ 0.00003 0.00007 0.00001 -0.00008 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S 0.00006 0.00003 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S -0.00006 0.00004 -0.00012 -0.00010 0.00006 103 13 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 104 2S 0.00008 0.00001 -0.00003 -0.00021 -0.00032 105 2PX 0.00006 0.00004 -0.00004 -0.00009 -0.00005 106 2PY 0.00001 0.00001 0.00001 0.00005 -0.00002 107 2PZ 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160 3PZ 0.60066 161 4XX 0.00299 162 4YY -0.00142 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00584 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.52886 170 2S 0.31107 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075081 0.371239 -0.035091 0.329148 0.356911 0.368641 2 C 0.371239 4.996746 -0.023076 -0.035091 -0.037708 -0.034290 3 C -0.035091 -0.023076 4.996746 0.371239 0.001629 0.002205 4 C 0.329148 -0.035091 0.371239 5.075081 -0.028744 -0.035154 5 H 0.356911 -0.037708 0.001629 -0.028744 0.625246 -0.043450 6 H 0.368641 -0.034290 0.002205 -0.035154 -0.043450 0.601474 7 H -0.028744 0.001629 -0.037709 0.356911 -0.011487 0.004711 8 H -0.035154 0.002205 -0.034290 0.368641 0.004711 -0.010679 9 C -0.016331 0.108681 -0.005099 -0.008677 -0.005288 0.002106 10 C -0.008677 -0.005099 0.108682 -0.016331 0.000464 0.000388 11 H 0.005215 0.000197 0.361728 -0.053191 -0.000165 -0.000109 12 H -0.053191 0.361728 0.000197 0.005215 -0.001211 -0.000542 13 C -0.030117 -0.040452 0.567560 -0.024796 0.000899 0.001827 14 H -0.000116 0.005863 -0.049076 0.005622 0.000016 -0.000002 15 C -0.024796 0.567559 -0.040452 -0.030117 0.003489 -0.005806 16 H 0.005622 -0.049076 0.005863 -0.000116 -0.000185 -0.000064 17 O 0.000172 -0.000063 -0.020446 0.000367 -0.000004 -0.000001 18 O 0.000367 -0.020446 -0.000063 0.000172 0.000142 -0.000024 19 H -0.002066 -0.025385 0.001566 0.000177 0.007912 -0.000275 20 H 0.000177 0.001566 -0.025385 -0.002066 -0.000511 0.000014 21 C 0.000003 0.001062 0.001062 0.000003 -0.000011 0.000000 22 H -0.000003 0.000223 0.000223 -0.000003 -0.000001 0.000000 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000001 0.000000 7 8 9 10 11 12 1 C -0.028744 -0.035154 -0.016331 -0.008677 0.005215 -0.053191 2 C 0.001629 0.002205 0.108681 -0.005099 0.000197 0.361728 3 C -0.037709 -0.034290 -0.005099 0.108682 0.361728 0.000197 4 C 0.356911 0.368641 -0.008677 -0.016331 -0.053191 0.005215 5 H -0.011487 0.004711 -0.005288 0.000464 -0.000165 -0.001211 6 H 0.004711 -0.010679 0.002106 0.000388 -0.000109 -0.000542 7 H 0.625247 -0.043450 0.000464 -0.005288 -0.001211 -0.000165 8 H -0.043450 0.601474 0.000388 0.002106 -0.000542 -0.000109 9 C 0.000464 0.000388 4.925827 0.511383 0.000944 -0.008925 10 C -0.005288 0.002106 0.511383 4.925826 -0.008925 0.000944 11 H -0.001211 -0.000542 0.000944 -0.008925 0.610156 -0.000003 12 H -0.000165 -0.000109 -0.008925 0.000944 -0.000003 0.610155 13 C 0.003489 -0.005806 -0.027138 -0.014278 -0.038391 0.007059 14 H -0.000185 -0.000064 0.000247 0.000046 -0.007911 -0.000146 15 C 0.000899 0.001827 -0.014278 -0.027139 0.007059 -0.038391 16 H 0.000016 -0.000002 0.000046 0.000247 -0.000146 -0.007911 17 O 0.000142 -0.000024 -0.040897 0.232651 0.000694 -0.000014 18 O -0.000004 -0.000001 0.232650 -0.040897 -0.000014 0.000694 19 H -0.000511 0.000014 0.363412 -0.045551 -0.000045 0.000007 20 H 0.007912 -0.000275 -0.045551 0.363412 0.000007 -0.000045 21 C -0.000011 0.000000 -0.062514 -0.062514 -0.000074 -0.000074 22 H -0.000001 0.000000 0.005086 0.005086 0.000003 0.000003 23 H 0.000001 0.000000 0.005053 0.005053 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030117 -0.000116 -0.024796 0.005622 0.000172 0.000367 2 C -0.040452 0.005863 0.567559 -0.049076 -0.000063 -0.020446 3 C 0.567560 -0.049076 -0.040452 0.005863 -0.020446 -0.000063 4 C -0.024796 0.005622 -0.030117 -0.000116 0.000367 0.000172 5 H 0.000899 0.000016 0.003489 -0.000185 -0.000004 0.000142 6 H 0.001827 -0.000002 -0.005806 -0.000064 -0.000001 -0.000024 7 H 0.003489 -0.000185 0.000899 0.000016 0.000142 -0.000004 8 H -0.005806 -0.000064 0.001827 -0.000002 -0.000024 -0.000001 9 C -0.027138 0.000247 -0.014278 0.000046 -0.040897 0.232650 10 C -0.014278 0.000046 -0.027139 0.000247 0.232651 -0.040897 11 H -0.038391 -0.007911 0.007059 -0.000146 0.000694 -0.000014 12 H 0.007059 -0.000146 -0.038391 -0.007911 -0.000014 0.000694 13 C 4.863739 0.366954 0.513840 -0.050070 0.001624 0.002495 14 H 0.366954 0.612034 -0.050070 -0.007056 0.000455 -0.000013 15 C 0.513840 -0.050070 4.863742 0.366954 0.002495 0.001624 16 H -0.050070 -0.007056 0.366954 0.612034 -0.000013 0.000455 17 O 0.001624 0.000455 0.002495 -0.000013 8.198868 -0.046016 18 O 0.002495 -0.000013 0.001624 0.000455 -0.046016 8.198871 19 H 0.001155 0.000012 -0.000241 -0.000105 0.002095 -0.034866 20 H -0.000242 -0.000105 0.001155 0.000012 -0.034866 0.002095 21 C 0.002093 0.000109 0.002094 0.000109 0.265670 0.265669 22 H -0.000027 0.000088 -0.000027 0.000088 -0.034081 -0.034081 23 H 0.000173 0.000002 0.000173 0.000002 -0.050471 -0.050471 19 20 21 22 23 1 C -0.002066 0.000177 0.000003 -0.000003 0.000003 2 C -0.025385 0.001566 0.001062 0.000223 -0.000104 3 C 0.001566 -0.025385 0.001062 0.000223 -0.000104 4 C 0.000177 -0.002066 0.000003 -0.000003 0.000003 5 H 0.007912 -0.000511 -0.000011 -0.000001 0.000001 6 H -0.000275 0.000014 0.000000 0.000000 0.000000 7 H -0.000511 0.007912 -0.000011 -0.000001 0.000001 8 H 0.000014 -0.000275 0.000000 0.000000 0.000000 9 C 0.363412 -0.045551 -0.062514 0.005086 0.005053 10 C -0.045551 0.363412 -0.062514 0.005086 0.005053 11 H -0.000045 0.000007 -0.000074 0.000003 0.000000 12 H 0.000007 -0.000045 -0.000074 0.000003 0.000000 13 C 0.001155 -0.000242 0.002093 -0.000027 0.000173 14 H 0.000012 -0.000105 0.000109 0.000088 0.000002 15 C -0.000241 0.001155 0.002094 -0.000027 0.000173 16 H -0.000105 0.000012 0.000109 0.000088 0.000002 17 O 0.002095 -0.034866 0.265670 -0.034081 -0.050471 18 O -0.034866 0.002095 0.265669 -0.034081 -0.050471 19 H 0.566950 -0.000242 0.005511 -0.000316 0.000721 20 H -0.000242 0.566950 0.005511 -0.000316 0.000721 21 C 0.005511 0.005511 4.653401 0.370048 0.344924 22 H -0.000316 -0.000316 0.370048 0.603075 -0.067647 23 H 0.000721 0.000721 0.344924 -0.067647 0.685954 Mulliken charges: 1 1 C -0.278294 2 C -0.147908 3 C -0.147909 4 C -0.278294 5 H 0.127345 6 H 0.149027 7 H 0.127345 8 H 0.149027 9 C 0.078410 10 C 0.078411 11 H 0.124724 12 H 0.124724 13 C -0.101592 14 H 0.123298 15 C -0.101594 16 H 0.123298 17 O -0.478336 18 O -0.478338 19 H 0.160069 20 H 0.160069 21 C 0.207926 22 H 0.152578 23 H 0.126014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023184 3 C -0.023185 4 C -0.001922 9 C 0.238479 10 C 0.238480 13 C 0.021706 15 C 0.021704 17 O -0.478336 18 O -0.478338 21 C 0.486518 Electronic spatial extent (au): = 1485.1496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0001 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8802 YYYY= -453.5189 ZZZZ= -374.8198 XXXY= 0.0004 XXXZ= 18.8572 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0001 XXYY= -281.2181 XXZZ= -255.2237 YYZZ= -134.5003 XXYZ= -0.0002 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491478593026D+02 E-N=-2.463403486144D+03 KE= 4.958692913863D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696626 20 O -0.606735 1.505262 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235646 24 O -0.494693 0.988538 25 O -0.470843 1.372461 26 O -0.453094 1.129713 27 O -0.451443 1.558045 28 O -0.439882 1.455840 29 O -0.408474 1.373782 30 O -0.397518 1.222881 31 O -0.388483 1.335193 32 O -0.379531 1.738070 33 O -0.362682 1.577285 34 O -0.351210 2.030386 35 O -0.345827 1.372141 36 O -0.328501 2.080126 37 O -0.322521 1.474664 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364460 41 O -0.190516 1.731264 42 V -0.004620 1.485933 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183766 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168540 50 V 0.145665 1.769717 51 V 0.154505 1.476262 52 V 0.169648 1.340509 53 V 0.171651 1.165967 54 V 0.175192 1.480699 55 V 0.180017 1.673968 56 V 0.197235 1.280014 57 V 0.202998 1.210212 58 V 0.212508 2.247443 59 V 0.242898 1.377321 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784393 65 V 0.375845 2.420548 66 V 0.435524 1.974860 67 V 0.470780 1.836070 68 V 0.482678 1.849505 69 V 0.487318 1.723754 70 V 0.505736 1.943597 71 V 0.530409 2.089113 72 V 0.534098 2.108757 73 V 0.546822 2.682768 74 V 0.570172 2.010600 75 V 0.573647 2.105147 76 V 0.582500 1.892899 77 V 0.582920 2.333195 78 V 0.605968 2.037510 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396480 83 V 0.691771 2.207455 84 V 0.725479 2.419979 85 V 0.738150 2.502927 86 V 0.747106 2.102214 87 V 0.763058 2.595418 88 V 0.804860 2.689972 89 V 0.813029 2.493358 90 V 0.824739 2.636231 91 V 0.835676 2.550320 92 V 0.847816 2.543836 93 V 0.849114 2.717498 94 V 0.859115 2.467533 95 V 0.866605 2.758927 96 V 0.882300 2.477141 97 V 0.888054 2.763390 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640413 101 V 0.919500 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723181 104 V 0.973370 2.502659 105 V 0.985603 2.701794 106 V 1.011356 2.626863 107 V 1.053439 2.444079 108 V 1.076119 2.863417 109 V 1.120433 2.670323 110 V 1.129674 2.448768 111 V 1.140317 2.491335 112 V 1.148109 2.912328 113 V 1.199615 2.731652 114 V 1.202988 2.409996 115 V 1.251519 2.443009 116 V 1.289973 2.614693 117 V 1.314327 3.088214 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593791 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665685 124 V 1.533139 2.751280 125 V 1.563868 2.815553 126 V 1.584149 2.784679 127 V 1.629002 2.826461 128 V 1.644026 2.794674 129 V 1.679852 2.875085 130 V 1.732425 2.883881 131 V 1.746844 2.873349 132 V 1.759801 3.108725 133 V 1.792161 3.008150 134 V 1.857996 3.081152 135 V 1.870894 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266027 138 V 1.944174 3.272837 139 V 1.961286 3.454028 140 V 1.963134 3.439938 141 V 1.988868 3.731243 142 V 2.013163 3.677570 143 V 2.015462 3.676386 144 V 2.023242 3.500488 145 V 2.059258 3.569057 146 V 2.077818 3.498402 147 V 2.098817 3.469750 148 V 2.113565 3.535465 149 V 2.181231 3.674440 150 V 2.183725 3.631555 151 V 2.237845 3.551369 152 V 2.261895 3.625859 153 V 2.278226 3.580937 154 V 2.279629 3.533981 155 V 2.316285 3.724502 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809398 160 V 2.459894 3.794915 161 V 2.464064 3.874413 162 V 2.482329 3.840161 163 V 2.510893 4.035288 164 V 2.550409 3.953409 165 V 2.590777 4.382845 166 V 2.633655 4.414812 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691907 4.389541 170 V 2.701511 4.314826 171 V 2.754759 4.306827 172 V 2.767591 4.287606 173 V 2.803461 4.638542 174 V 2.888684 4.501862 175 V 2.896748 4.660082 176 V 2.943394 4.756896 177 V 3.132758 4.935420 178 V 3.137585 4.878529 179 V 4.011881 10.923888 180 V 4.124321 10.774094 181 V 4.127734 10.127352 182 V 4.223121 10.317901 183 V 4.288361 10.231835 184 V 4.360765 10.435642 185 V 4.379914 10.329783 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567488 189 V 4.870961 11.529690 Total kinetic energy from orbitals= 4.958692913863D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d)|C9H12O2|CJC415|25-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.1156615223,-0.7787168723,-0.607963325|C,-1.1078738124,-1.366345 3329,0.3580396063|C,-1.1077353729,1.3664393848,0.3580833679|C,-2.11557 632,0.7789439592,-0.607944753|H,-1.9444925982,-1.1716511488,-1.6192063 175|H,-3.1129612569,-1.1397114864,-0.3211350238|H,-1.9443532888,1.1718 846687,-1.6191762285|H,-3.1128401059,1.1400404183,-0.3211194025|C,0.71 65325687,-0.6917279068,-0.871260489|C,0.7166117929,0.6916720565,-0.871 2266192|H,-0.9702772479,2.4453787098,0.3055755412|H,-0.9705242341,-2.4 452967313,0.3054968077|C,-0.7850958688,0.7057290636,1.5291613929|H,-0. 3182450171,1.2453174912,2.349302981|C,-0.7851656529,-0.7057051761,1.52 91384156|H,-0.3183679524,-1.2453665475,2.3492622712|O,1.7805458613,1.1 439387448,-0.0943383622|O,1.7804199982,-1.1441562703,-0.0944003926|H,0 .388510774,-1.3462184201,-1.6671731766|H,0.3886689277,1.3462397319,-1. 6671084045|C,2.5787317226,-0.0001581686,0.1736514907|H,2.8770427189,-0 .0002029654,1.2257473502|H,3.4676028862,-0.000188202,-0.4820077303||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.797e-009|RMSF= 7.325e-007|Dipole=-0.0623591,0.0000189,-0.424878|Quadrupole=0.4503619, -1.7111738,1.2608119,-0.0001461,2.1262603,-0.0002069|PG=C01 [X(C9H12O2 )]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 31 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:41:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1156615223,-0.7787168723,-0.607963325 C,0,-1.1078738124,-1.3663453329,0.3580396063 C,0,-1.1077353729,1.3664393848,0.3580833679 C,0,-2.11557632,0.7789439592,-0.607944753 H,0,-1.9444925982,-1.1716511488,-1.6192063175 H,0,-3.1129612569,-1.1397114864,-0.3211350238 H,0,-1.9443532888,1.1718846687,-1.6191762285 H,0,-3.1128401059,1.1400404183,-0.3211194025 C,0,0.7165325687,-0.6917279068,-0.871260489 C,0,0.7166117929,0.6916720565,-0.8712266192 H,0,-0.9702772479,2.4453787098,0.3055755412 H,0,-0.9705242341,-2.4452967313,0.3054968077 C,0,-0.7850958688,0.7057290636,1.5291613929 H,0,-0.3182450171,1.2453174912,2.349302981 C,0,-0.7851656529,-0.7057051761,1.5291384156 H,0,-0.3183679524,-1.2453665475,2.3492622712 O,0,1.7805458613,1.1439387448,-0.0943383622 O,0,1.7804199982,-1.1441562703,-0.0944003926 H,0,0.388510774,-1.3462184201,-1.6671731766 H,0,0.3886689277,1.3462397319,-1.6671084045 C,0,2.5787317226,-0.0001581686,0.1736514907 H,0,2.8770427189,-0.0002029654,1.2257473502 H,0,3.4676028862,-0.000188202,-0.4820077303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.301 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3834 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.3929 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(10,20) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8254 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1648 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.0581 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9628 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1841 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3238 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.1906 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.9486 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 120.6688 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 99.4804 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 97.3165 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.0005 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 94.1906 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.9486 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.669 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 99.4805 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 97.3162 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 119.0005 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9628 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1841 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.1648 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.0581 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3238 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 107.0504 calculate D2E/DX2 analytically ! ! A26 A(2,9,18) 102.2632 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 88.5824 calculate D2E/DX2 analytically ! ! A28 A(10,9,18) 108.9512 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 127.2475 calculate D2E/DX2 analytically ! ! A30 A(18,9,19) 116.4617 calculate D2E/DX2 analytically ! ! A31 A(3,10,9) 107.0504 calculate D2E/DX2 analytically ! ! A32 A(3,10,17) 102.2636 calculate D2E/DX2 analytically ! ! A33 A(3,10,20) 88.582 calculate D2E/DX2 analytically ! ! A34 A(9,10,17) 108.9511 calculate D2E/DX2 analytically ! ! A35 A(9,10,20) 127.2475 calculate D2E/DX2 analytically ! ! A36 A(17,10,20) 116.4617 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 120.1309 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 118.5412 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 119.7621 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 118.5412 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 120.131 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 119.7621 calculate D2E/DX2 analytically ! ! A43 A(10,17,21) 105.8376 calculate D2E/DX2 analytically ! ! A44 A(9,18,21) 105.8375 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 107.2923 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -69.5236 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -172.1929 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 31.5405 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.0918 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -47.5775 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 156.1559 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.6646 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 66.9953 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -89.2713 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.1775 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.1681 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.1788 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0006 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.6537 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.1668 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.655 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0007 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 64.5764 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,18) 179.0509 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -64.1564 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,10) -178.2268 calculate D2E/DX2 analytically ! ! D23 D(12,2,9,18) -63.7523 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,19) 53.0405 calculate D2E/DX2 analytically ! ! D25 D(15,2,9,10) -57.0951 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,18) 57.3794 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,19) 174.1721 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -33.2867 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 161.0114 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,13) 66.0245 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,16) -99.6774 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 171.1564 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,16) 5.4545 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 69.5242 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -55.0912 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -169.6639 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 172.1937 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 47.5782 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -66.9945 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -31.5395 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) -156.155 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 89.2723 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -64.5751 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,17) -179.0497 calculate D2E/DX2 analytically ! ! D45 D(4,3,10,20) 64.1576 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,9) 178.2281 calculate D2E/DX2 analytically ! ! D47 D(11,3,10,17) 63.7535 calculate D2E/DX2 analytically ! ! D48 D(11,3,10,20) -53.0392 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,9) 57.0965 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,17) -57.3781 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,20) -174.1708 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -161.0117 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 33.2866 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 99.6773 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) -66.0244 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,14) -5.4545 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,15) -171.1563 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) -0.0008 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,17) 109.8893 calculate D2E/DX2 analytically ! ! D60 D(2,9,10,20) -101.5773 calculate D2E/DX2 analytically ! ! D61 D(18,9,10,3) -109.8905 calculate D2E/DX2 analytically ! ! D62 D(18,9,10,17) -0.0003 calculate D2E/DX2 analytically ! ! D63 D(18,9,10,20) 148.533 calculate D2E/DX2 analytically ! ! D64 D(19,9,10,3) 101.5763 calculate D2E/DX2 analytically ! ! D65 D(19,9,10,17) -148.5336 calculate D2E/DX2 analytically ! ! D66 D(19,9,10,20) -0.0003 calculate D2E/DX2 analytically ! ! D67 D(2,9,18,21) -123.7958 calculate D2E/DX2 analytically ! ! D68 D(10,9,18,21) -10.7234 calculate D2E/DX2 analytically ! ! D69 D(19,9,18,21) 141.6208 calculate D2E/DX2 analytically ! ! D70 D(3,10,17,21) 123.7965 calculate D2E/DX2 analytically ! ! D71 D(9,10,17,21) 10.724 calculate D2E/DX2 analytically ! ! D72 D(20,10,17,21) -141.6203 calculate D2E/DX2 analytically ! ! D73 D(3,13,15,2) -0.0002 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,16) 165.7558 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) -165.756 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0 calculate D2E/DX2 analytically ! ! D77 D(10,17,21,18) -17.271 calculate D2E/DX2 analytically ! ! D78 D(10,17,21,22) -136.1366 calculate D2E/DX2 analytically ! ! D79 D(10,17,21,23) 102.1728 calculate D2E/DX2 analytically ! ! D80 D(9,18,21,17) 17.2708 calculate D2E/DX2 analytically ! ! D81 D(9,18,21,22) 136.1364 calculate D2E/DX2 analytically ! ! D82 D(9,18,21,23) -102.173 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. 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 -2.115662 -0.778717 -0.607963 2 6 0 -1.107874 -1.366345 0.358040 3 6 0 -1.107735 1.366439 0.358083 4 6 0 -2.115576 0.778944 -0.607945 5 1 0 -1.944493 -1.171651 -1.619206 6 1 0 -3.112961 -1.139711 -0.321135 7 1 0 -1.944353 1.171885 -1.619176 8 1 0 -3.112840 1.140040 -0.321119 9 6 0 0.716533 -0.691728 -0.871260 10 6 0 0.716612 0.691672 -0.871227 11 1 0 -0.970277 2.445379 0.305576 12 1 0 -0.970524 -2.445297 0.305497 13 6 0 -0.785096 0.705729 1.529161 14 1 0 -0.318245 1.245317 2.349303 15 6 0 -0.785166 -0.705705 1.529138 16 1 0 -0.318368 -1.245367 2.349262 17 8 0 1.780546 1.143939 -0.094338 18 8 0 1.780420 -1.144156 -0.094400 19 1 0 0.388511 -1.346218 -1.667173 20 1 0 0.388669 1.346240 -1.667108 21 6 0 2.578732 -0.000158 0.173651 22 1 0 2.877043 -0.000203 1.225747 23 1 0 3.467603 -0.000188 -0.482008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559464 2.732785 0.000000 4 C 1.557661 2.559464 1.514630 0.000000 5 H 1.098321 2.155769 3.324416 2.203801 0.000000 6 H 1.098724 2.129088 3.280710 2.181347 1.746805 7 H 2.203802 3.324409 2.155768 1.098321 2.343536 8 H 2.181347 3.280719 2.129089 1.098724 2.897237 9 C 2.845736 2.301032 3.012523 3.202039 2.805495 10 C 3.202050 3.012520 2.301034 2.845738 3.333605 11 H 3.541363 3.814568 1.088927 2.218836 4.211506 12 H 2.218837 1.088927 3.814567 3.541362 2.505049 13 C 2.922548 2.401917 1.382772 2.518484 3.844604 14 H 4.009095 3.377784 2.145442 3.491879 4.922955 15 C 2.518482 1.382772 2.401917 2.922550 3.387214 16 H 3.491878 2.145442 3.377784 4.009098 4.289342 17 O 4.375025 3.853458 2.931955 3.946743 4.643607 18 O 3.946738 2.931947 3.853476 4.375023 4.025017 19 H 2.777564 2.518146 3.701206 3.450903 2.340017 20 H 3.450927 3.701214 2.518141 2.777570 3.433032 21 C 4.822282 3.935928 3.935943 4.822284 5.004627 22 H 5.375470 4.301026 4.301047 5.375476 5.719550 23 H 5.638689 4.848407 4.848417 5.638688 5.652992 6 7 8 9 10 6 H 0.000000 7 H 2.897246 0.000000 8 H 2.279752 1.746805 0.000000 9 C 3.894657 3.333578 4.280435 0.000000 10 C 4.280443 2.805489 3.894657 1.383400 0.000000 11 H 4.223356 2.505051 2.585968 3.751228 2.702951 12 H 2.585973 4.211497 4.223364 2.702947 3.751224 13 C 3.499744 3.387213 3.005089 3.157499 2.831464 14 H 4.542031 4.289341 3.866782 3.898069 3.427720 15 C 3.005080 3.844599 3.499757 2.831467 3.157491 16 H 3.866773 4.922950 4.542046 3.427725 3.898057 17 O 5.404897 4.025020 4.898640 2.259514 1.392859 18 O 4.898633 4.643589 5.404901 1.392860 2.259516 19 H 3.756963 3.432987 4.500311 1.081403 2.212279 20 H 4.500335 2.340019 3.756963 2.212279 1.081403 21 C 5.825699 5.004619 5.825705 2.244526 2.244524 22 H 6.290586 5.719549 6.290600 3.089248 3.089248 23 H 6.680435 5.652979 6.680437 2.863238 2.863235 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.134909 3.385366 0.000000 14 H 2.458071 4.268869 1.087078 0.000000 15 C 3.385366 2.134909 1.411434 2.167297 0.000000 16 H 4.268869 2.458072 2.167297 2.490684 1.087078 17 O 3.069317 4.539919 3.067621 3.222822 3.555241 18 O 4.539942 3.069296 3.555264 4.010694 3.067629 19 H 4.484891 2.635598 3.975474 4.831940 3.464705 20 H 2.635588 4.484900 3.464696 4.079396 3.975470 21 C 4.312020 4.311995 3.694729 3.831076 3.694719 22 H 4.650748 4.650711 3.741879 3.608817 3.741864 23 H 5.127949 5.127932 4.756949 4.888788 4.756943 16 17 18 19 20 16 H 0.000000 17 O 4.010661 0.000000 18 O 3.222831 2.288095 0.000000 19 H 4.079412 3.257676 2.109942 0.000000 20 H 4.831931 2.109941 3.257676 2.692458 0.000000 21 C 3.831059 1.420520 1.420523 3.161895 3.161892 22 H 3.608790 2.062521 2.062523 4.046423 4.046421 23 H 4.888776 2.074964 2.074967 3.563316 3.563308 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806983 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 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534246 0.9990710 0.9274449 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935820425688 -1.471804760355 -1.336675150178 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 -3.935820425688 -1.471804760355 -1.336675150178 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 -3.935820425688 -1.471804760355 -1.336675150178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935820425688 -1.471804760355 -1.336675150178 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084038192279 -2.582102622301 0.542297639877 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 -2.084038192279 -2.582102622301 0.542297639877 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 -2.084038192279 -2.582102622301 0.542297639877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084038192279 -2.582102622301 0.542297639877 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084068591452 2.582112081148 0.542236115074 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 -2.084068591452 2.582112081148 0.542236115074 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 -2.084068591452 2.582112081148 0.542236115074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084068591452 2.582112081148 0.542236115074 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935825522729 1.471747623321 -1.336721915929 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 -3.935825522729 1.471747623321 -1.336721915929 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 -3.935825522729 1.471747623321 -1.336721915929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935825522729 1.471747623321 -1.336721915929 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.558062997235 -2.214377569294 -3.237646209626 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 -3.558062997235 -2.214377569294 -3.237646209626 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.835067757827 -2.154077872300 -0.848482279608 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 -5.835067757827 -2.154077872300 -0.848482279608 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.558049774965 2.214263316141 -3.237711916254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.558049774965 2.214263316141 -3.237711916254 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.835081299737 2.154028883812 -0.848572752669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.835081299737 2.154028883812 -0.848572752669 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.428233794300 -1.307128812901 -1.681723220637 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 26 SP 3 bf 70 - 73 1.428233794300 -1.307128812901 -1.681723220637 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 27 SP 1 bf 74 - 77 1.428233794300 -1.307128812901 -1.681723220637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.428233794300 -1.307128812901 -1.681723220637 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.428235045935 1.307118255065 -1.681731741841 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 C10 Shell 30 SP 3 bf 85 - 88 1.428235045935 1.307118255065 -1.681731741841 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 C10 Shell 31 SP 1 bf 89 - 92 1.428235045935 1.307118255065 -1.681731741841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.428235045935 1.307118255065 -1.681731741841 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821706053341 4.621023936908 0.450383493001 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 -1.821706053341 4.621023936908 0.450383493001 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821650174316 -4.621013263824 0.450492854193 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 -1.821650174316 -4.621013263824 0.450492854193 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.537525551681 1.333646626376 2.771744640940 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 -1.537525551681 1.333646626376 2.771744640940 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 -1.537525551681 1.333646626376 2.771744640940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.537525551681 1.333646626376 2.771744640940 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.699826836395 2.353414174906 4.346037076112 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 -0.699826836395 2.353414174906 4.346037076112 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.537506586795 -1.333577544580 2.771775800955 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 44 SP 3 bf 121 - 124 -1.537506586795 -1.333577544580 2.771775800955 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 45 SP 1 bf 125 - 128 -1.537506586795 -1.333577544580 2.771775800955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.537506586795 -1.333577544580 2.771775800955 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.699792966411 -2.353296547678 4.346091765931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.699792966411 -2.353296547678 4.346091765931 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396135907522 2.161933543886 -0.157027304800 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 O17 Shell 50 SP 3 bf 138 - 141 3.396135907522 2.161933543886 -0.157027304800 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 O17 Shell 51 SP 1 bf 142 - 145 3.396135907522 2.161933543886 -0.157027304800 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396135907522 2.161933543886 -0.157027304800 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.396143928450 -2.161939408734 -0.157024287399 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 O18 Shell 54 SP 3 bf 153 - 156 3.396143928450 -2.161939408734 -0.157024287399 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 O18 Shell 55 SP 1 bf 157 - 160 3.396143928450 -2.161939408734 -0.157024287399 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.396143928450 -2.161939408734 -0.157024287399 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.851486863395 -2.544013641539 -3.202775643620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.851486863395 -2.544013641539 -3.202775643620 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.851496846497 2.543994900253 -3.202794182457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.851496846497 2.543994900253 -3.202794182457 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889586431180 0.000003566371 0.392184736822 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 4.889586431180 0.000003566371 0.392184736822 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 4.889586431180 0.000003566371 0.392184736822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889586431180 0.000003566371 0.392184736822 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396502708809 0.000006159945 2.395595586203 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 5.396502708809 0.000006159945 2.395595586203 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603890349017 0.000007968585 -0.798526484122 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 6.603890349017 0.000007968585 -0.798526484122 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 649.1478593026 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\endo TS B3LYP.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=164758057. 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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.90D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 2 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 4 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00080 -0.00053 0.00003 0.00021 -0.00052 7 3PX 0.00041 -0.00022 0.00022 0.00031 0.00031 8 3PY 0.00016 0.00006 0.00017 -0.00004 -0.00019 9 3PZ 0.00012 -0.00012 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S 0.00010 -0.00010 0.00008 -0.00040 -0.00093 18 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00084 0.00061 -0.00054 0.00143 0.00418 22 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 23 3PY -0.00036 0.00023 -0.00038 0.00028 0.00133 24 3PZ 0.00013 -0.00029 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 36 3S 0.00091 0.00050 -0.00054 0.00143 -0.00418 37 3PX -0.00005 -0.00014 -0.00018 0.00077 -0.00116 38 3PY -0.00038 -0.00018 0.00038 -0.00028 0.00133 39 3PZ -0.00017 -0.00027 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 49 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 51 3S -0.00086 -0.00043 0.00003 0.00021 0.00052 52 3PX -0.00044 -0.00017 0.00022 0.00031 -0.00031 53 3PY 0.00015 -0.00008 -0.00017 0.00004 -0.00019 54 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 59 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 H 1S -0.00006 0.00004 -0.00002 -0.00003 -0.00004 62 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 63 6 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 64 2S 0.00010 -0.00003 0.00011 0.00031 0.00036 65 7 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 66 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 67 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 68 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 69 9 C 1S -0.00001 0.00000 -0.00012 0.70184 0.70257 70 2S -0.00014 0.00026 -0.00037 0.03459 0.03563 71 2PX -0.00021 0.00016 0.00006 0.00042 0.00032 72 2PY 0.00008 -0.00013 -0.00013 -0.00028 0.00007 73 2PZ -0.00017 0.00015 0.00003 0.00052 0.00061 74 3S 0.00154 -0.00141 0.00100 -0.00726 -0.01891 75 3PX 0.00104 -0.00044 0.00084 0.00005 0.00002 76 3PY -0.00044 0.00052 0.00051 0.00055 -0.00447 77 3PZ 0.00095 -0.00043 0.00071 -0.00060 -0.00249 78 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00611 79 4YY -0.00014 0.00000 -0.00003 -0.00643 -0.00590 80 4ZZ -0.00007 0.00000 -0.00006 -0.00634 -0.00607 81 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 82 4XZ -0.00006 0.00004 0.00017 0.00020 0.00020 83 4YZ 0.00002 -0.00007 -0.00001 0.00008 0.00001 84 10 C 1S 0.00001 0.00000 -0.00012 0.70223 -0.70218 85 2S 0.00017 0.00024 -0.00037 0.03461 -0.03561 86 2PX 0.00022 0.00013 0.00006 0.00042 -0.00032 87 2PY 0.00010 0.00012 0.00013 0.00028 0.00007 88 2PZ 0.00019 0.00013 0.00003 0.00052 -0.00061 89 3S -0.00171 -0.00121 0.00100 -0.00727 0.01891 90 3PX -0.00109 -0.00030 0.00084 0.00005 -0.00001 91 3PY -0.00050 -0.00046 -0.00051 -0.00055 -0.00447 92 3PZ -0.00099 -0.00031 0.00071 -0.00060 0.00249 93 4XX 0.00009 0.00005 0.00012 -0.00638 0.00611 94 4YY 0.00014 -0.00002 -0.00003 -0.00643 0.00590 95 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 96 4XY 0.00004 0.00007 -0.00004 0.00009 0.00004 97 4XZ 0.00006 0.00004 0.00017 0.00020 -0.00020 98 4YZ 0.00003 0.00007 0.00001 -0.00008 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00006 0.00003 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 104 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 105 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 106 2PY 0.00001 0.00001 0.00001 0.00005 0.00003 107 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 108 3S -0.00097 -0.00003 0.00056 0.00021 -0.00042 109 3PX -0.00010 -0.00002 0.00004 0.00015 -0.00041 110 3PY 0.00029 0.00001 0.00012 -0.00018 0.00110 111 3PZ 0.00033 0.00007 -0.00013 -0.00010 -0.00054 112 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 113 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 114 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 115 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 116 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 117 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 118 14 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 119 2S -0.00006 -0.00002 -0.00005 -0.00014 0.00013 120 15 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 121 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 122 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 123 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 124 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 125 3S 0.00096 -0.00015 0.00056 0.00021 0.00042 126 3PX 0.00009 -0.00003 0.00004 0.00015 0.00041 127 3PY 0.00028 -0.00005 -0.00012 0.00018 0.00110 128 3PZ -0.00031 0.00011 -0.00013 -0.00010 0.00054 129 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 130 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 131 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 132 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 133 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 134 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 135 16 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 136 2S 0.00005 -0.00002 -0.00005 -0.00014 -0.00013 137 17 O 1S 0.74427 0.65691 -0.00006 -0.00003 0.00013 138 2S 0.01926 0.01710 0.00005 0.00011 0.00031 139 2PX -0.00010 -0.00007 -0.00010 0.00010 -0.00007 140 2PY -0.00067 -0.00056 0.00000 -0.00004 -0.00003 141 2PZ -0.00024 -0.00021 -0.00005 0.00003 -0.00003 142 3S 0.01004 0.00851 0.00094 -0.00008 -0.00324 143 3PX -0.00027 -0.00015 0.00058 -0.00043 0.00052 144 3PY -0.00023 -0.00032 0.00045 0.00072 0.00023 145 3PZ -0.00021 -0.00007 0.00039 0.00015 0.00001 146 4XX -0.00617 -0.00544 -0.00014 -0.00015 0.00034 147 4YY -0.00619 -0.00551 -0.00049 -0.00001 0.00036 148 4ZZ -0.00618 -0.00539 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00002 0.00025 -0.00004 0.00016 150 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 151 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 152 18 O 1S -0.65689 0.74428 -0.00006 -0.00003 -0.00013 153 2S -0.01698 0.01936 0.00005 0.00011 -0.00031 154 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 155 2PY -0.00060 0.00064 0.00000 0.00004 -0.00003 156 2PZ 0.00021 -0.00023 -0.00005 0.00003 0.00003 157 3S -0.00890 0.00969 0.00094 -0.00008 0.00324 158 3PX 0.00025 -0.00019 0.00058 -0.00043 -0.00052 159 3PY -0.00019 0.00035 -0.00045 -0.00072 0.00023 160 3PZ 0.00020 -0.00009 0.00039 0.00015 -0.00001 161 4XX 0.00544 -0.00616 -0.00014 -0.00015 -0.00034 162 4YY 0.00546 -0.00624 -0.00049 -0.00001 -0.00036 163 4ZZ 0.00546 -0.00612 0.00005 -0.00005 -0.00033 164 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 165 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 166 4YZ -0.00001 0.00001 -0.00004 0.00014 0.00014 167 19 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00008 168 2S 0.00007 0.00007 0.00031 0.00163 0.00089 169 20 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 170 2S -0.00006 0.00008 0.00031 0.00163 -0.00089 171 21 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 172 2S 0.00002 0.00036 0.04865 -0.00053 0.00000 173 2PX -0.00002 -0.00027 -0.00093 -0.00014 0.00000 174 2PY 0.00044 -0.00003 0.00000 0.00000 0.00006 175 2PZ 0.00000 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00017 -0.00276 -0.01346 0.00269 0.00000 177 3PX 0.00005 0.00081 0.00021 -0.00125 0.00000 178 3PY -0.00118 0.00007 0.00000 0.00000 0.00003 179 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 180 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 181 4YY 0.00002 0.00038 -0.00875 0.00004 0.00000 182 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 183 4XY -0.00019 0.00001 0.00000 0.00000 0.00004 184 4XZ 0.00000 0.00006 0.00006 0.00017 0.00000 185 4YZ -0.00006 0.00000 0.00000 0.00000 0.00006 186 22 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-0.000024 -0.000001 9 C -0.027139 0.000247 -0.014278 0.000046 -0.040897 0.232650 10 C -0.014278 0.000046 -0.027139 0.000247 0.232651 -0.040897 11 H -0.038391 -0.007911 0.007059 -0.000146 0.000694 -0.000014 12 H 0.007059 -0.000146 -0.038391 -0.007911 -0.000014 0.000694 13 C 4.863741 0.366954 0.513840 -0.050070 0.001624 0.002495 14 H 0.366954 0.612034 -0.050070 -0.007056 0.000455 -0.000013 15 C 0.513840 -0.050070 4.863741 0.366954 0.002495 0.001624 16 H -0.050070 -0.007056 0.366954 0.612034 -0.000013 0.000455 17 O 0.001624 0.000455 0.002495 -0.000013 8.198868 -0.046016 18 O 0.002495 -0.000013 0.001624 0.000455 -0.046016 8.198871 19 H 0.001155 0.000012 -0.000241 -0.000105 0.002095 -0.034866 20 H -0.000242 -0.000105 0.001155 0.000012 -0.034866 0.002095 21 C 0.002093 0.000109 0.002094 0.000109 0.265670 0.265669 22 H -0.000027 0.000088 -0.000027 0.000088 -0.034081 -0.034081 23 H 0.000173 0.000002 0.000173 0.000002 -0.050471 -0.050471 19 20 21 22 23 1 C -0.002066 0.000177 0.000003 -0.000003 0.000003 2 C -0.025385 0.001566 0.001062 0.000223 -0.000104 3 C 0.001566 -0.025385 0.001062 0.000223 -0.000104 4 C 0.000177 -0.002066 0.000003 -0.000003 0.000003 5 H 0.007912 -0.000511 -0.000011 -0.000001 0.000001 6 H -0.000275 0.000014 0.000000 0.000000 0.000000 7 H -0.000511 0.007912 -0.000011 -0.000001 0.000001 8 H 0.000014 -0.000275 0.000000 0.000000 0.000000 9 C 0.363412 -0.045551 -0.062514 0.005086 0.005053 10 C -0.045551 0.363412 -0.062514 0.005086 0.005053 11 H -0.000045 0.000007 -0.000074 0.000003 0.000000 12 H 0.000007 -0.000045 -0.000074 0.000003 0.000000 13 C 0.001155 -0.000242 0.002093 -0.000027 0.000173 14 H 0.000012 -0.000105 0.000109 0.000088 0.000002 15 C -0.000241 0.001155 0.002094 -0.000027 0.000173 16 H -0.000105 0.000012 0.000109 0.000088 0.000002 17 O 0.002095 -0.034866 0.265670 -0.034081 -0.050471 18 O -0.034866 0.002095 0.265669 -0.034081 -0.050471 19 H 0.566950 -0.000242 0.005511 -0.000316 0.000721 20 H -0.000242 0.566950 0.005511 -0.000316 0.000721 21 C 0.005511 0.005511 4.653401 0.370048 0.344924 22 H -0.000316 -0.000316 0.370048 0.603075 -0.067647 23 H 0.000721 0.000721 0.344924 -0.067647 0.685954 Mulliken charges: 1 1 C -0.278294 2 C -0.147908 3 C -0.147908 4 C -0.278294 5 H 0.127345 6 H 0.149027 7 H 0.127345 8 H 0.149027 9 C 0.078411 10 C 0.078410 11 H 0.124724 12 H 0.124724 13 C -0.101593 14 H 0.123298 15 C -0.101593 16 H 0.123298 17 O -0.478337 18 O -0.478338 19 H 0.160069 20 H 0.160069 21 C 0.207926 22 H 0.152578 23 H 0.126015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023184 3 C -0.023184 4 C -0.001922 9 C 0.238480 10 C 0.238479 13 C 0.021705 15 C 0.021705 17 O -0.478337 18 O -0.478338 21 C 0.486518 APT charges: 1 1 C 0.094287 2 C 0.096362 3 C 0.096363 4 C 0.094287 5 H -0.045913 6 H -0.051917 7 H -0.045913 8 H -0.051917 9 C 0.311546 10 C 0.311544 11 H -0.023347 12 H -0.023347 13 C -0.068051 14 H 0.007986 15 C -0.068052 16 H 0.007986 17 O -0.647133 18 O -0.647131 19 H 0.010279 20 H 0.010278 21 C 0.812941 22 H -0.052744 23 H -0.128396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003543 2 C 0.073015 3 C 0.073016 4 C -0.003543 9 C 0.321824 10 C 0.321823 13 C -0.060065 15 C -0.060066 17 O -0.647133 18 O -0.647131 21 C 0.631801 Electronic spatial extent (au): = 1485.1496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0001 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8803 YYYY= -453.5189 ZZZZ= -374.8198 XXXY= 0.0003 XXXZ= 18.8572 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0001 XXYY= -281.2181 XXZZ= -255.2237 YYZZ= -134.5003 XXYZ= -0.0002 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491478593026D+02 E-N=-2.463403484917D+03 KE= 4.958692914262D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026202 2 O -19.168145 29.026417 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184983 15.885113 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696620 20 O -0.606735 1.505269 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235646 24 O -0.494693 0.988538 25 O -0.470843 1.372461 26 O -0.453094 1.129712 27 O -0.451443 1.558045 28 O -0.439882 1.455840 29 O -0.408474 1.373782 30 O -0.397518 1.222881 31 O -0.388483 1.335191 32 O -0.379531 1.738071 33 O -0.362682 1.577285 34 O -0.351210 2.030386 35 O -0.345827 1.372141 36 O -0.328501 2.080126 37 O -0.322521 1.474665 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364460 41 O -0.190516 1.731264 42 V -0.004620 1.485933 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687710 46 V 0.112676 1.183765 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168539 50 V 0.145665 1.769717 51 V 0.154505 1.476262 52 V 0.169648 1.340509 53 V 0.171651 1.165967 54 V 0.175192 1.480699 55 V 0.180017 1.673969 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212508 2.247443 59 V 0.242898 1.377322 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784393 65 V 0.375845 2.420547 66 V 0.435524 1.974860 67 V 0.470780 1.836070 68 V 0.482678 1.849506 69 V 0.487318 1.723754 70 V 0.505736 1.943597 71 V 0.530409 2.089110 72 V 0.534098 2.108760 73 V 0.546822 2.682768 74 V 0.570172 2.010600 75 V 0.573647 2.105147 76 V 0.582500 1.892899 77 V 0.582920 2.333195 78 V 0.605967 2.037510 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396480 83 V 0.691771 2.207455 84 V 0.725479 2.419980 85 V 0.738150 2.502927 86 V 0.747106 2.102214 87 V 0.763058 2.595418 88 V 0.804860 2.689972 89 V 0.813029 2.493358 90 V 0.824739 2.636231 91 V 0.835676 2.550320 92 V 0.847816 2.543836 93 V 0.849114 2.717498 94 V 0.859115 2.467533 95 V 0.866605 2.758927 96 V 0.882300 2.477141 97 V 0.888054 2.763390 98 V 0.891083 2.716572 99 V 0.897251 2.421030 100 V 0.904017 2.640413 101 V 0.919500 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723181 104 V 0.973370 2.502659 105 V 0.985603 2.701795 106 V 1.011356 2.626863 107 V 1.053439 2.444079 108 V 1.076119 2.863417 109 V 1.120433 2.670323 110 V 1.129674 2.448768 111 V 1.140317 2.491335 112 V 1.148109 2.912328 113 V 1.199615 2.731652 114 V 1.202988 2.409996 115 V 1.251519 2.443009 116 V 1.289973 2.614692 117 V 1.314327 3.088214 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593791 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665685 124 V 1.533139 2.751280 125 V 1.563868 2.815553 126 V 1.584149 2.784679 127 V 1.629002 2.826461 128 V 1.644026 2.794674 129 V 1.679852 2.875085 130 V 1.732425 2.883881 131 V 1.746844 2.873349 132 V 1.759801 3.108725 133 V 1.792161 3.008150 134 V 1.857996 3.081152 135 V 1.870894 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266027 138 V 1.944174 3.272837 139 V 1.961286 3.454028 140 V 1.963134 3.439937 141 V 1.988868 3.731243 142 V 2.013163 3.677570 143 V 2.015462 3.676386 144 V 2.023242 3.500488 145 V 2.059258 3.569057 146 V 2.077818 3.498402 147 V 2.098817 3.469750 148 V 2.113565 3.535465 149 V 2.181231 3.674440 150 V 2.183725 3.631555 151 V 2.237845 3.551369 152 V 2.261895 3.625859 153 V 2.278226 3.580937 154 V 2.279629 3.533981 155 V 2.316285 3.724502 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809398 160 V 2.459894 3.794915 161 V 2.464064 3.874413 162 V 2.482329 3.840161 163 V 2.510893 4.035288 164 V 2.550409 3.953409 165 V 2.590777 4.382845 166 V 2.633655 4.414812 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691907 4.389541 170 V 2.701511 4.314826 171 V 2.754759 4.306827 172 V 2.767591 4.287606 173 V 2.803461 4.638542 174 V 2.888684 4.501862 175 V 2.896748 4.660082 176 V 2.943394 4.756896 177 V 3.132758 4.935419 178 V 3.137585 4.878530 179 V 4.011881 10.923888 180 V 4.124321 10.774094 181 V 4.127734 10.127352 182 V 4.223121 10.317901 183 V 4.288361 10.231835 184 V 4.360765 10.435642 185 V 4.379914 10.329783 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567488 189 V 4.870961 11.529690 Total kinetic energy from orbitals= 4.958692914262D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.474 0.000 176.000 -16.889 0.000 166.126 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 --- -520.9337 -6.4015 -4.6864 -4.6076 0.0009 0.0010 Low frequencies --- 0.0011 65.8833 111.1183 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840820 6.7625066 5.4542366 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 -- -520.9337 65.8729 111.1177 Red. masses -- 7.0574 3.4204 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 6 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 7 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 8 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 9 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 10 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 11 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 14 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 15 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 16 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 17 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 18 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 19 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 21 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 22 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8464 162.6223 167.6375 Red. masses -- 4.4019 2.6032 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 5 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 6 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 7 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 8 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 9 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 11 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 12 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 14 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 15 6 0.08 0.04 -0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 16 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 17 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 18 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 19 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5604 264.5682 391.1466 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 5 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 6 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 7 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 8 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 11 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 13 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 14 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 15 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 16 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 17 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5277 549.2874 582.5754 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 2 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 3 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 5 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 6 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 7 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 8 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 10 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 11 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 12 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 13 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 14 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 15 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 16 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 17 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 18 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 19 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3792 700.9941 744.6218 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8459 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 5 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 6 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 7 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 8 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 9 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 11 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 12 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 13 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 14 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 15 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 16 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 17 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 18 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 19 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 20 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1987 817.5862 818.3788 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4359 0.9425 26.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 2 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 3 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 4 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 5 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 6 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 7 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 8 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 11 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 12 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 13 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 14 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 15 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 16 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 17 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 18 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 19 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 20 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5994 849.3887 866.8327 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 2 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 5 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 6 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 7 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 8 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 11 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 12 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 13 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 14 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 15 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 16 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8623 961.4580 961.7343 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1785 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 5 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 6 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 7 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 8 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 10 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 11 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 12 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 13 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 14 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 15 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 16 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1232 1008.1360 1016.8906 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0245 6.3567 2.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 2 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 5 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 6 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 7 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 8 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 9 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 10 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 11 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 12 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 13 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 14 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 15 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 16 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 17 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 18 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 19 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 20 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9489 1051.8556 1072.3424 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6112 5.3944 82.5902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 2 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 4 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 5 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 6 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 7 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 8 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 10 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 11 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 12 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 13 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 14 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 15 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 16 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 17 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 18 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 19 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2127 1111.3750 1163.9653 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4124 4.7889 9.4443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 5 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 6 1 0.01 0.03 0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 7 1 0.03 -0.03 0.01 0.11 0.18 0.08 0.02 0.04 0.02 8 1 -0.01 0.03 -0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 9 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 10 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 11 1 0.02 0.01 0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 12 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 13 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 14 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 15 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 16 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 17 8 0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 0.02 0.04 18 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 0.04 19 1 0.60 0.07 -0.07 0.05 -0.08 0.02 0.07 -0.13 0.07 20 1 -0.60 0.07 0.07 0.05 0.08 0.02 0.07 0.13 0.07 21 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6599 1191.3272 1198.8555 Red. masses -- 1.1789 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2532 0.0072 235.7082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 6 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 7 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 8 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 11 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 12 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 13 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 14 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 15 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 16 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 17 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 18 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 19 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 20 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 23 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5748 1233.9267 1290.5958 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8121 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 5 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 6 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 7 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 8 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 9 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 10 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 14 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 17 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 20 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0121 1324.0191 1370.2921 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8581 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 5 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 6 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 7 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 8 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 13 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 14 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 15 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 16 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 17 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1412 1459.6412 1461.2548 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4394 58.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 6 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 7 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 8 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 10 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 11 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 12 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 13 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 14 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 15 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 16 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 17 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 18 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5663 1518.1599 1539.0057 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7024 0.8049 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 2 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 5 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 6 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 7 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 8 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 11 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 12 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 13 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 14 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 15 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 16 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9750 1573.4690 1613.1451 Red. masses -- 2.6951 1.2344 3.8025 Frc consts -- 3.9089 1.8006 5.8299 IR Inten -- 18.6358 1.2009 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 2 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 3 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 4 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 5 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 6 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 7 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 8 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 11 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 12 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 13 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 14 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 15 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 16 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 20 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7196 3016.5007 3032.3284 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6989 36.2152 76.5056 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 -0.03 -0.03 -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 -0.03 0.03 -0.02 5 1 0.00 0.00 -0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 6 1 -0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 7 1 0.00 0.00 -0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 8 1 -0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4183 3058.2843 3111.4733 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7202 54.7740 40.9694 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 6 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 7 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 8 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3533 3163.3309 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0056 2.4063 29.6852 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 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 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 13 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 14 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 16 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6374 3240.2305 3259.6128 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3587 8.2291 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 11 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 923.885751806.419281945.92818 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38774 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.87 189.70 233.98 241.19 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133066D-72 -72.875933 -167.803037 Total V=0 0.126414D+17 16.101795 37.075752 Vib (Bot) 0.279808D-86 -86.553140 -199.295971 Vib (Bot) 1 0.313262D+01 0.495908 1.141870 Vib (Bot) 2 0.184276D+01 0.265468 0.611263 Vib (Bot) 3 0.154551D+01 0.189073 0.435357 Vib (Bot) 4 0.124215D+01 0.094174 0.216844 Vib (Bot) 5 0.120307D+01 0.080292 0.184880 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167283 Vib (Bot) 7 0.732485D+00 -0.135201 -0.311312 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779555 Vib (Bot) 9 0.303865D+00 -0.517320 -1.191173 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265820D+03 2.424587 5.582818 Vib (V=0) 1 0.367227D+01 0.564935 1.300811 Vib (V=0) 2 0.240939D+01 0.381906 0.879372 Vib (V=0) 3 0.212438D+01 0.327232 0.753480 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180284D+01 0.255957 0.589362 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809628 13.377163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000388 -0.000000074 -0.000001092 2 6 -0.000000218 0.000000033 -0.000000658 3 6 -0.000000158 -0.000000003 -0.000000552 4 6 0.000000327 0.000000102 -0.000000977 5 1 0.000000900 -0.000000024 -0.000000932 6 1 0.000000138 -0.000000029 -0.000001631 7 1 0.000000951 -0.000000012 -0.000000951 8 1 0.000000199 0.000000045 -0.000001652 9 6 0.000000778 -0.000000519 0.000000958 10 6 0.000000146 0.000000165 0.000000261 11 1 -0.000000179 0.000000002 -0.000000379 12 1 -0.000000204 0.000000009 -0.000000417 13 6 -0.000000964 -0.000000006 -0.000000129 14 1 -0.000001303 0.000000012 -0.000000006 15 6 -0.000000965 -0.000000061 -0.000000175 16 1 -0.000001276 0.000000009 -0.000000051 17 8 -0.000000162 0.000000801 0.000001166 18 8 0.000000242 0.000000712 0.000000970 19 1 0.000000998 0.000000039 0.000000356 20 1 0.000000947 -0.000000034 0.000000320 21 6 -0.000000159 -0.000000936 0.000001753 22 1 -0.000000666 -0.000000025 0.000001763 23 1 0.000000239 -0.000000205 0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000721 RMS 0.000000101 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 0.56944 0.56944 0.17307 -0.17307 -0.15254 D69 D28 D53 D3 D40 1 0.15254 0.12040 -0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 80.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R15 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A3 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A7 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A8 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A9 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A10 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A11 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A12 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A13 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A14 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A15 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A16 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A17 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A18 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A26 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A27 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A28 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A29 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A32 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A33 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A34 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A35 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A36 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A37 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A38 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A39 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A40 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A41 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.21342 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D2 -3.00533 0.00000 0.00000 -0.00001 -0.00001 -3.00534 D3 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D4 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D5 -0.83038 0.00000 0.00000 -0.00001 -0.00001 -0.83039 D6 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72543 D7 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D8 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D9 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D12 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D13 -2.16733 0.00000 0.00000 0.00001 0.00001 -2.16732 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D16 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D17 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D20 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D21 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D22 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D23 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D24 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D25 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D26 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D27 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D28 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D29 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D30 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D31 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D32 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D33 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D34 1.21343 0.00000 0.00000 0.00000 0.00000 1.21342 D35 -0.96152 0.00000 0.00000 0.00000 0.00000 -0.96153 D36 -2.96119 0.00000 0.00000 0.00000 0.00000 -2.96120 D37 3.00535 0.00000 0.00000 -0.00001 -0.00001 3.00534 D38 0.83040 0.00000 0.00000 -0.00001 -0.00001 0.83039 D39 -1.16928 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D40 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D41 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D42 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D43 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D44 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D45 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D46 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D47 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D48 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D49 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D50 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D51 -3.03985 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D52 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D53 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D54 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D55 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D56 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D57 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D58 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D59 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 D60 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D61 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D64 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D65 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59240 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D68 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D69 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D70 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D71 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D72 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D75 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D78 -2.37603 0.00000 0.00000 0.00000 0.00000 -2.37603 D79 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D80 0.30143 0.00000 0.00000 0.00001 0.00001 0.30144 D81 2.37603 0.00000 0.00000 0.00001 0.00001 2.37603 D82 -1.78325 0.00000 0.00000 0.00001 0.00001 -1.78325 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-7.424750D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,9) 2.301 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,10) 2.301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3834 -DE/DX = 0.0 ! ! R15 R(9,18) 1.3929 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,20) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1648 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.0581 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9628 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1841 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3238 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.1906 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.9486 -DE/DX = 0.0 ! ! A9 A(1,2,15) 120.6688 -DE/DX = 0.0 ! ! A10 A(9,2,12) 99.4804 -DE/DX = 0.0 ! ! A11 A(9,2,15) 97.3165 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.0005 -DE/DX = 0.0 ! ! A13 A(4,3,10) 94.1906 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.9486 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.669 -DE/DX = 0.0 ! ! A16 A(10,3,11) 99.4805 -DE/DX = 0.0 ! ! A17 A(10,3,13) 97.3162 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.0005 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8254 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9628 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1841 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1648 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.0581 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3238 -DE/DX = 0.0 ! ! A25 A(2,9,10) 107.0504 -DE/DX = 0.0 ! ! A26 A(2,9,18) 102.2632 -DE/DX = 0.0 ! ! A27 A(2,9,19) 88.5824 -DE/DX = 0.0 ! ! A28 A(10,9,18) 108.9512 -DE/DX = 0.0 ! ! A29 A(10,9,19) 127.2475 -DE/DX = 0.0 ! ! A30 A(18,9,19) 116.4617 -DE/DX = 0.0 ! ! A31 A(3,10,9) 107.0504 -DE/DX = 0.0 ! ! A32 A(3,10,17) 102.2636 -DE/DX = 0.0 ! ! A33 A(3,10,20) 88.582 -DE/DX = 0.0 ! ! A34 A(9,10,17) 108.9511 -DE/DX = 0.0 ! ! A35 A(9,10,20) 127.2475 -DE/DX = 0.0 ! ! A36 A(17,10,20) 116.4617 -DE/DX = 0.0 ! ! A37 A(3,13,14) 120.1309 -DE/DX = 0.0 ! ! A38 A(3,13,15) 118.5412 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.7621 -DE/DX = 0.0 ! ! A40 A(2,15,13) 118.5412 -DE/DX = 0.0 ! ! A41 A(2,15,16) 120.131 -DE/DX = 0.0 ! ! A42 A(13,15,16) 119.7621 -DE/DX = 0.0 ! ! A43 A(10,17,21) 105.8376 -DE/DX = 0.0 ! ! A44 A(9,18,21) 105.8375 -DE/DX = 0.0 ! ! A45 A(17,21,18) 107.2923 -DE/DX = 0.0 ! ! A46 A(17,21,22) 109.5611 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.8904 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.8904 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.5236 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -172.1929 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 31.5405 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.0918 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -47.5775 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 156.1559 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.6646 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 66.9953 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -89.2713 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.1775 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.1681 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1788 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0006 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6537 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.1668 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.655 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0007 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 64.5764 -DE/DX = 0.0 ! ! D20 D(1,2,9,18) 179.0509 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -64.1564 -DE/DX = 0.0 ! ! D22 D(12,2,9,10) -178.2268 -DE/DX = 0.0 ! ! D23 D(12,2,9,18) -63.7523 -DE/DX = 0.0 ! ! D24 D(12,2,9,19) 53.0405 -DE/DX = 0.0 ! ! D25 D(15,2,9,10) -57.0951 -DE/DX = 0.0 ! ! D26 D(15,2,9,18) 57.3794 -DE/DX = 0.0 ! ! D27 D(15,2,9,19) 174.1721 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -33.2867 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 161.0114 -DE/DX = 0.0 ! ! D30 D(9,2,15,13) 66.0245 -DE/DX = 0.0 ! ! D31 D(9,2,15,16) -99.6774 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 171.1564 -DE/DX = 0.0 ! ! D33 D(12,2,15,16) 5.4545 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 69.5242 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -55.0912 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -169.6639 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 172.1937 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 47.5782 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -66.9945 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -31.5395 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) -156.155 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 89.2723 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -64.5751 -DE/DX = 0.0 ! ! D44 D(4,3,10,17) -179.0497 -DE/DX = 0.0 ! ! D45 D(4,3,10,20) 64.1576 -DE/DX = 0.0 ! ! D46 D(11,3,10,9) 178.2281 -DE/DX = 0.0 ! ! D47 D(11,3,10,17) 63.7535 -DE/DX = 0.0 ! ! D48 D(11,3,10,20) -53.0392 -DE/DX = 0.0 ! ! D49 D(13,3,10,9) 57.0965 -DE/DX = 0.0 ! ! D50 D(13,3,10,17) -57.3781 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) -174.1708 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -161.0117 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 33.2866 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 99.6773 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) -66.0244 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) -5.4545 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -171.1563 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) -0.0008 -DE/DX = 0.0 ! ! D59 D(2,9,10,17) 109.8893 -DE/DX = 0.0 ! ! D60 D(2,9,10,20) -101.5773 -DE/DX = 0.0 ! ! D61 D(18,9,10,3) -109.8905 -DE/DX = 0.0 ! ! D62 D(18,9,10,17) -0.0003 -DE/DX = 0.0 ! ! D63 D(18,9,10,20) 148.533 -DE/DX = 0.0 ! ! D64 D(19,9,10,3) 101.5763 -DE/DX = 0.0 ! ! D65 D(19,9,10,17) -148.5336 -DE/DX = 0.0 ! ! D66 D(19,9,10,20) -0.0003 -DE/DX = 0.0 ! ! D67 D(2,9,18,21) -123.7958 -DE/DX = 0.0 ! ! D68 D(10,9,18,21) -10.7234 -DE/DX = 0.0 ! ! D69 D(19,9,18,21) 141.6208 -DE/DX = 0.0 ! ! D70 D(3,10,17,21) 123.7965 -DE/DX = 0.0 ! ! D71 D(9,10,17,21) 10.724 -DE/DX = 0.0 ! ! D72 D(20,10,17,21) -141.6203 -DE/DX = 0.0 ! ! D73 D(3,13,15,2) -0.0002 -DE/DX = 0.0 ! ! D74 D(3,13,15,16) 165.7558 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) -165.756 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D77 D(10,17,21,18) -17.271 -DE/DX = 0.0 ! ! D78 D(10,17,21,22) -136.1366 -DE/DX = 0.0 ! ! D79 D(10,17,21,23) 102.1728 -DE/DX = 0.0 ! ! D80 D(9,18,21,17) 17.2708 -DE/DX = 0.0 ! ! D81 D(9,18,21,22) 136.1364 -DE/DX = 0.0 ! ! 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FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 9 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:50:37 2018.